, where Q is a function (static or time-dependent) of the phase variables and <…> is an average over an equilibrium grand canonical ensemble. As an example of the use of these expressions we then consider the case whereis a time-dependent density-density correlation function. Thermodynamic derivatives of the time-dependent Van Hove correlation functions are considered in detail, and examples of how the resulting expressions can be used to interpret neutron-scattering data are given. The expressions developed lead to more stringent ways of testing theories of fluids, and provide a method for studying triplet correlation functions which have been nearly inaccessible in the past. We expect the general relationships to prove equally useful when applied to other experimental methods for studying time-correlation functions (e.g. absorption or scattering of electromagnetic radiation, relaxation phenomena).}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G. and Egelstaff, P.A.}, year={1978}, month={Feb}, pages={315–328} } @article{calado_gray_gubbins_palavra_soares_staveley_twu_1978, title={Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon}, volume={74}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19787400893}, DOI={10.1039/f19787400893}, abstractNote={The total vapour pressure of the systems hydrogen bromide + xenon and hydrogen bromide + hydrogen chloride have been measured as a function of composition at 195.42 K. The results have been used to estimate the excess Gibbs function GE. The volume of mixing VE has been determined for each system at 195.42 K. The HBr + Xe system departs considerably from ideal behaviour, while HBr + HCl is only slightly nonideal. Neither system exhibits an azeotrope at the temperature studied. These results, together with similar data reported previously for the HCl + Xe system (J.C.S. Faraday I, 1975, 71, 1372), are compared with theoretical calculations based on perturbation theory for liquids of nonspherical molecules. Agreement is good for all three systems. The results show that both dipolar and quadrupolar forces for the HCl and HBr molecules have a large effect on the phase diagram, while other types of anisotropic intermolecular forces (overlap, dispersion, induction) appear to have a considerably smaller effect.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Calado, Jorge C. G. and Gray, Christopher G. and Gubbins, Keith E. and Palavra, António M. F. and Soares, Virgílio A. M. and Staveley, Lionel A. K. and Twu, Chorng-Horng}, year={1978}, pages={893} } @article{clancy_gubbins_gary_1978, title={Thermodynamics of polar liquid mixtures}, volume={66}, ISSN={0301-7249}, url={http://dx.doi.org/10.1039/dc9786600116}, DOI={10.1039/dc9786600116}, abstractNote={Thermodynamic perturbation theory is used to study the phase equilibrium behaviour of liquid mixtures in which the molecules have appreciable electrostatic intermolecular forces. The influence of such forces, as well as that of charge overlap (shape) forces, on the phase diagram is briefly discussed. This is followed by a comparison of theory and experiment for the excess properties of the mixtures Xe + HCl, Xe + HBr, Xe + C2H4 and Kr + C2H4.}, journal={Faraday Discussions of the Chemical Society}, publisher={Royal Society of Chemistry (RSC)}, author={Clancy, Paulette and Gubbins, Keith E. and Gary, C. G.}, year={1978}, pages={116} } @article{gubbins_twu_1978, title={Thermodynamics of polyatomic fluid mixtures—I theory}, volume={33}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(78)85176-8}, DOI={10.1016/0009-2509(78)85176-8}, abstractNote={Solution theories currently in use by chemical engineers (regular solutions, conformal solution theory, etc.) are based on an oversimplified view of the intermolecular forces, so that they are strictly valid only for such simple fluids as argon. We present here a solution theory (based on thermodynamic perturbation theory) which allows strong directional inter-molecular forces to be taken into account when calculating thermodynamic properties. This theory is in excellent agreement with computer simulation results for strongly polar or quadrupolar fluids. It is applied to the prediction of phase equilibrium surfaces, critical loci, three-phase lines, and azeotropic loci for mixtures containing constituents with (a) polar, (b) quadrupolar, and (c) anisotropic shape (charge overlap) intermolecular forces. The relation between these intermolecular forces and the type of phase behaviour is explored for binary mixtures. The anisotropic shape forces have little effect on the phase diagram; however, a wide variety of phase behaviour is found for the other cases. Mixtures with polar or quadrupolar constituents are shown to give rise to five of the six classes of binary phase diagrams found in nature.}, number={7}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Gubbins, K.E. and Twu, C.H.}, year={1978}, pages={863–878} } @article{twu_gubbins_1978, title={Thermodynamics of polyatomic fluid mixtures—II}, volume={33}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(78)85177-x}, DOI={10.1016/0009-2509(78)85177-x}, abstractNote={The theory described in the previous paper is used to study pure and mixed fluids composed of polar, (HCl, HBr), quadrupolar (CO2, C2H2, C2H4, C2H6) and octopolar (CH4, CF4) molecules. The theory accurately predicts vapour-liquid equilibria for the ten binary and one ternary system studied. Comparisons with experiment are also made for excess volumes, and critical and azeotropic loci, where these are available.}, number={7}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Twu, C.H. and Gubbins, K.E.}, year={1978}, pages={879–887} } @article{hanley_gubbins_murad_1977, title={A correlation of the existing viscosity and thermal conductivity data of gaseous and liquid ethane}, volume={6}, ISSN={0047-2689 1529-7845}, url={http://dx.doi.org/10.1063/1.555563}, DOI={10.1063/1.555563}, abstractNote={Data for the viscosity and thermal conductivity coefficients of ethane have been evaluated and represented by an empirical function. Tables of values have been prepared for the range 200–500 K, for pressure to 75 MPa(?750 atm). The tables include an estimate of the anomalous contribution to the thermal conductivity in the neighborhood of the critical point. The estimated uncertainties of the tabular values are ±5% and ±8% for the viscosity and thermal conductivity coefficient, respectively.}, number={4}, journal={Journal of Physical and Chemical Reference Data}, publisher={AIP Publishing}, author={Hanley, H. J. M. and Gubbins, K. E. and Murad, S.}, year={1977}, month={Oct}, pages={1167–1180} } @article{gubbins_1977, title={Atomic Dynamics in Liquids}, volume={30}, ISSN={0031-9228 1945-0699}, url={http://dx.doi.org/10.1063/1.3037752}, DOI={10.1063/1.3037752}, abstractNote={The subject of dynamics of electrons and atoms in liquids is presented in a form which should be useful for established research workers in the field of the physics and chemistry of the liquid state. Topics covered include: static structure and thermodynamics; calculation of liquid structure from a law of force; liquid dynamics and time dependent correlation functions; hydrodynamic forms of correlation functions and generalized hydrodynamics; microscopic theories of the van Hove function; structure and dynamics of binary fluids; charged fluids; helium fluids; critical phenomena; the liquid surface. (GHT)}, number={10}, journal={Physics Today}, publisher={AIP Publishing}, author={Gubbins, Keith E.}, year={1977}, month={Oct}, pages={69–71} } @inproceedings{haile_gubbins_streett_1977, place={New York}, title={Computer Simulations of Dense Fluids}, booktitle={Proceedings of the Seventh Symposium on Thermophysical Properties}, publisher={American Society of Mechanical Engineers}, author={Haile, J.M. and Gubbins, K.E. and Streett, W.B.}, year={1977}, pages={421} } @article{murad_gubbins_1977, title={Corresponding states correlation for thermal conductivity of dense fluids}, volume={32}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(77)87006-1}, DOI={10.1016/0009-2509(77)87006-1}, abstractNote={The simple principle of corresponding states may be generalized to include substances that depart from strict conformality by introducing state dependent shape factors. This approach is applied to thermal conductivity, and a general correlation is presented for the shape factors. Mixing rules derived from statistical mechanics, based on Enskog dense gas theory for thermal conductivity, provide a means for predicting thermal conductivities of dense gas and liquid mixtures of nonpolar substances. Results obtained are generally within experimental error.}, number={5}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Murad, S. and Gubbins, K.E.}, year={1977}, pages={499–505} } @article{streett_gubbins_1977, title={Liquids of Linear Molecules: Computer Simulations and Theory}, volume={28}, ISSN={0066-426X 1545-1593}, url={http://dx.doi.org/10.1146/annurev.pc.28.100177.002105}, DOI={10.1146/annurev.pc.28.100177.002105}, abstractNote={Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML ...Read More}, number={1}, journal={Annual Review of Physical Chemistry}, publisher={Annual Reviews}, author={Streett, W B and Gubbins, K E}, year={1977}, month={Oct}, pages={373–410} } @inbook{gubbins_haile_1977, place={New York, NY, USA}, title={Molecular Theories of Interfacial Tension}, ISBN={9780126417500}, url={http://dx.doi.org/10.1016/b978-0-12-641750-0.50010-4}, DOI={10.1016/b978-0-12-641750-0.50010-4}, booktitle={Improved Oil Recovery by Surfactant and Polymer Flooding}, publisher={Elsevier}, author={Gubbins, K.E. and Haile, J.M.}, editor={Shah, D. O. and Schecter, R.S.Editors}, year={1977}, pages={119–159} } @inbook{gubbins_twu_1977, title={Polar and Quadrupolar Fluid Mixtures}, ISBN={0841203938 0841204489}, ISSN={1947-5918}, url={http://dx.doi.org/10.1021/bk-1977-0060.ch018}, DOI={10.1021/bk-1977-0060.ch018}, abstractNote={A method based on thermodynamic perturbation theory is described which allows strong directional intermolecular forces to be taken into account when calculating thermodynamic properties. This is applied to the prediction of phase equilibrium and critical loci for mixtures containing polar or quadrupolar constituents. Two applications of the theory are then considered. In the first, the relation between intermolecular forces and the type of phase behavior is explored for binary mixtures in which one component is either polar or quadrupolar. Such systems are shown to give rise to five of the six classes of binary phase diagrams found in nature. The second application involves comparison of theory and experiment for binary and ternary mixtures.}, booktitle={ACS Symposium Series}, publisher={AMERICAN CHEMICAL SOCIETY}, author={Gubbins, K. E. and Twu, C. H.}, year={1977}, month={Jun}, pages={344–368} } @article{gubbins_haile_mcdonald_1977, title={Surface tension of polar liquids}, volume={66}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.433640}, DOI={10.1063/1.433640}, abstractNote={Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Twitter Facebook Reddit LinkedIn Tools Icon Tools Reprints and Permissions Cite Icon Cite Search Site Citation K. E. Gubbins, J. M. Haile, I. R. McDonald; Surface tension of polar liquids. J. Chem. Phys. 1 January 1977; 66 (1): 364–365. https://doi.org/10.1063/1.433640 Download citation file: Ris (Zotero) Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentAIP Publishing PortfolioThe Journal of Chemical Physics Search Advanced Search |Citation Search}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E. and Haile, J. M. and McDonald, I. R.}, year={1977}, month={Jan}, pages={364–365} } @article{mo_gubbins_1976, title={Conformal solution theory for viscosity and thermal conductivity of mixtures}, volume={31}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977600100631}, DOI={10.1080/00268977600100631}, abstractNote={The first-order terms are derived in a conformal solution theory expansion for the viscosity and thermal conductivity of a fluid mixture. Provided that pairwise additivity of the intermolecular potentials is assumed, these terms can be made to vanish exactly by a suitable choice of the potential parameters and molecular mass for the reference system. A generalization of Enskog's dense gas theory to molecules with a general intermolecular potential law is used to suggest suitable combinations of potential parameters and reduced masses as expansion variables. Several sets of mixing rules are thus suggested. These are first tested for dilute gases by comparison with the Chapman-Enskog results, and the best mixing rules for gases are determined. This is followed by a comparison with experimental data for simple liquid mixtures. The general behaviour of the excess viscosity and thermal conductivity for binary mixtures as a function of the potential and mass parameters is investigated using the theory. It is shown that whereas the excess viscosity is nearly always negative or zero, the excess thermal conductivity may be positive or negative.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Mo, K.C. and Gubbins, K.E.}, year={1976}, month={Mar}, pages={825–847} } @article{haile_litchinsky_mcpherson_gray_gubbins_1976, title={Monte carlo simulation of molecular fluids on a minicomputer}, volume={21}, ISSN={0021-9991}, url={http://dx.doi.org/10.1016/0021-9991(76)90013-9}, DOI={10.1016/0021-9991(76)90013-9}, abstractNote={The Monte Carlo simulation of molecular liquids using a minicomputer is described. The liquids studied are composed of nonspherical molecules interacting with dipole, quadrupole and anisotropic overlap forces. Results are reported for the angular pair distribution function, the molecular centers distribution function, the configuration energy, the mean squared force, and the mean squared torque, for a system of 128 strongly quadrupolar molecules. The results agree very well with previous Monte Carlo results for such a system obtained on a CDC 6600.}, number={2}, journal={Journal of Computational Physics}, publisher={Elsevier BV}, author={Haile, J.M. and Litchinsky, D. and McPherson, R. and Gray, C.G. and Gubbins, K.E.}, year={1976}, month={Jun}, pages={227–237} } @inproceedings{dufty_groome_gubbins_egelstaff_1976, title={Neutron Scattering From Dilute and Moderately Dense Gases}, booktitle={Proceedings of the Conference on Neutron Scattering}, author={Dufty, J.W. and Groome, L.J. and Gubbins, K.E. and Egelstaff, P.A.}, year={1976} } @article{powles_gubbins_1976, title={The intermolecular potential for nitrogen}, volume={38}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(76)80003-6}, DOI={10.1016/0009-2614(76)80003-6}, abstractNote={The site—site Lennard-Jones 12-6 potential is found to fit both the second virial coefficient and the liquid properties (thermodynamic, structure, and dynamical) for nitrogen; the same is true for oxygen. This suggests that the effect of the three-body forces in these liquids is small, in contrast to the situation for atomic liquids.}, number={3}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Powles, J.G. and Gubbins, K.E.}, year={1976}, month={Mar}, pages={405–406} } @article{gray_gubbins_lo_poll_1976, title={Theory of Collision-Induced Adsorption in Liquids. 1. Rare Gas Liquids}, volume={32}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977600102401}, DOI={10.1080/00268977600102401}, abstractNote={Rigorous theoretical expressions are derived for the lowest order classical moments of the far infra-red translational absorption spectrum of rare gas liquid mixtures. The theory is applied to the experimental data for Ne-Ar at 90 K. Only a qualitative comparison between theory and experiment could be carried out, because the pair and triplet distribution functions for Ne-Ar are not known accurately at small distances.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E. and Lo, B.W.N. and Poll, J.D.}, year={1976}, month={Oct}, pages={989–994} } @article{haile_gray_gubbins_1976, title={Theory of surface tension for molecular liquids. II. Perturbation theory calculations}, volume={64}, ISSN={0021-9606}, url={http://dx.doi.org/10.1063/1.432509}, DOI={10.1063/1.432509}, abstractNote={A general perturbation expansion for the surface tension of a molecular liquid is considered, and the first order term is evaluated. For the special case of a Pople reference potential, perturbation terms up to the third are evaluated for both the general interface and for the Fowler model (abrupt vapor–liquid transition). A Padé approximant to this latter series, similar to that used by Stell, Rasaiah, and Narang for the free energy, is proposed and is used to calculate the effects of dipolar and quadrupolar intermolecular forces on the surface tension. The effects of anisotropic overlap and dispersion forces are also computed, using the series terminated at the second order term. The Padé approximant is also compared with experimental data for hydrogen bromide; using the Fowler approximation, good results are obtained for the low temperature liquid.}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Haile, J.M. and Gray, C.G. and Gubbins, K.E.}, year={1976}, pages={2569–2578} } @article{twu_gubbins_gray_1976, title={Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci}, volume={64}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.432193}, DOI={10.1063/1.432193}, abstractNote={The influence of strong dipolar and quadrupolar forces on the fluid phase diagram of binary mixtures is investigated, using the Padé approximant to the free energy proposed by Stell, Rasaiah, and Narang for pure fluids. This approximant is known to give good results for such model fluids in the liquid phase, and is shown here to give quite good results for gases also. Using a Lennard-Jones mixture as the reference system, a study is made of the effect of dipolar and quadrupolar forces on (a) the vapor–liquid equilibrium surfaces, (b) the vapor–liquid critical loci, (c) the azeotropic lines, (d) the liquid–liquid equilibrium curves, and (e) the liquid–liquid critical loci. The model systems exhibit almost all of the major classes of binary fluid phase diagrams that have been observed experimentally.}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Twu, C. H. and Gubbins, K. E. and Gray, C. G.}, year={1976}, month={Jun}, pages={5186–5197} } @article{groome_gubbins_dufty_1976, title={Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor}, volume={13}, ISSN={0556-2791}, url={http://dx.doi.org/10.1103/physreva.13.437}, DOI={10.1103/physreva.13.437}, abstractNote={Correlation functions at two times and three space points are considered as an extension of recent investigations of time-independent triplet correlation functions. The formal kinetic theory for these functions is shown to be the same as that for the usual two-point functions. The results are expressed in terms of the solution to the formal one-particle kinetic equation, a two-particle functional that is the kernel for the collision operator in the one-particle equation, and various equilibrium static correlation functions. In particular, the three-point density correlation function is considered and related to the pressure derivative of the dynamic structure factor as a means to indicate indirect experimental accessibility to the triplet functions. A simple but relatively accurate kinetic model for the dynamic structure factor is used to illustrate the behavior of the pressure derivative.}, number={1}, journal={Physical Review A}, publisher={American Physical Society (APS)}, author={Groome, Lynn and Gubbins, Keith and Dufty, James}, year={1976}, month={Jan}, pages={437–449} } @article{haile_gubbins_gray_1976, title={Vapor–liquid interfacial density‐orientation profiles for fluids with anisotropic potentials}, volume={64}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.432324}, DOI={10.1063/1.432324}, abstractNote={First Page}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Haile, J. M. and Gubbins, K. E. and Gray, C. G.}, year={1976}, month={Feb}, pages={1852–1853} } @article{haile_mo_gubbins_1976, place={Boston, MA}, title={Viscosity of Cryogenic Liquid Mixtures, Including LNG}, volume={21}, DOI={10.1007/978-1-4757-0208-8_59}, journal={Advances in Cryogenic Engineering}, publisher={Springer}, author={Haile, J.M. and Mo, K.C. and Gubbins, K.E.}, year={1976}, pages={501–508} } @article{mo_gubbins_1975, title={A new perturbation expansion for fluids of nonspherical molecules}, volume={63}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.431513}, DOI={10.1063/1.431513}, abstractNote={The free energy of a fluid composed of nonspherical molecules is expanded about that for a reference fluid of rigid, nonspherical molecules. The expansion procedure involved separating the intermolecular pair potential into repulsive and attractive regions for each set of relative orientations, and is similar to that used by Weeks, Chandler, and Andersen for monatomic fluids. The properties of the reference system are evaluated using the expansion of Bellemans. Calculated thermodynamic properties are compared with Monte Carlo results for fluids with a potential uLJ + ua, where uLJ is the Lennard-Jones model and ua is either the point dipole, point quadrupole, or an anisotropic overlap potential. For dipoles, agreement is satisfactory for values of the reduced dipole moment μ/(εσ3)1/2 up to about 1, while for quadrupoles good agreement is found for Q/(εσ5)1/2 up to about 0.8. For larger multipole moments the Bellemans expansion fails. For anisotropic overlap potentials the method seemed satisfactory for all values of anisotropic strength tested. A simplified form of the perturbation expansion is also obtained by introducing a generalized van der Waals model. The resulting equation of state is tested against data for CO2 in the dense gas and liquid regions, including the vapor–liquid equilibrium region. The functional form of this equation gives an accurate representation of the data for all temperatures and densities except those in the critical region, and also for the low temperature dilute gas.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mo, K. C. and Gubbins, K. E.}, year={1975}, month={Aug}, pages={1490–1498} } @article{gray_gubbins_1975, title={Calculation of the dielectric and Kerr constant angular correlation parameters}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103001}, DOI={10.1080/00268977500103001}, abstractNote={The angular correlation parameters G L involved in the dielectric and Kerr constants are written as averages over the angular pair correlation function. A perturbation theory for these parameters is developed, based on the expansion of Gubbins and Gray for the angular pair correlation function. Numerical calculations are presented showing the influence of polar and quadrupolar forces on these parameters.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E.}, year={1975}, month={Nov}, pages={1481–1487} } @inbook{egelstaff_gray_gubbins_1975, place={Butterworths, London}, series={Physical Chemistry}, title={Equilibrium Properties of Molecular Fluids}, volume={2}, number={2}, booktitle={Molecular Structure and Properties}, publisher={International Review of Science}, author={Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, editor={Buckingham, A. D.Editor}, year={1975}, collection={Physical Chemistry} } @article{twu_gubbins_gray_1975, title={Excess thermodynamic properties for liquid mixtures of non-spherical molecules}, volume={29}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500100651}, DOI={10.1080/00268977500100651}, abstractNote={Perturbation theory is used to estimate the effect of anisotropic intermolecular forces on excess thermodynamic properties in liquid mixtures. Using a mixture of argon and krypton at 115·8 K as the reference system, the effects of adding point dipole, quadrupole, octopole, and anisotropic overlap potentials are calculated. These forces cause G E, V E, S E and H E to increase. The effect on S E and C V E is particularly noticeable. S E changes sign in many cases; for certain (fixed) values of the anisotropic strength parameters the sign of S E changes with composition. Comparisons of theory and experiment are reported for the systems Ar + N2, Ar + CH4, and CH4 + CF4.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gubbins, K.E. and Gray, C.G.}, year={1975}, month={Mar}, pages={713–729} } @article{twu_gubbins_gray_1975, title={Mean squared torque in dense fluids}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103111}, DOI={10.1080/00268977500103111}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gubbins, K.E. and Gray, C.G.}, year={1975}, month={Nov}, pages={1607–1610} } @article{egelstaff_gray_gubbins_mo_1975, title={Theory of inelastic neutron scattering from molecular fluids}, volume={13}, ISSN={0022-4715 1572-9613}, url={http://dx.doi.org/10.1007/bf01012010}, DOI={10.1007/bf01012010}, number={4}, journal={Journal of Statistical Physics}, publisher={Springer Nature}, author={Egelstaff, P. A. and Gray, C. G. and Gubbins, K. E. and Mo, K. C.}, year={1975}, pages={315–330} } @article{gray_gubbins_1975, title={Theory of surface tension for molecular fluids}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500101861}, DOI={10.1080/00268977500101861}, abstractNote={Abstract The Kirkwood-Buff statistical mechanical theory of surface tension γ for monatomic fluids is extended to molecular fluids. A rigorous expression for γ is derived in terms of the angular pair distribution function f(z 1 R 12θ1θ2) of an equilibrium fluid-fluid system (liquid-gas, liquid-liquid, or gas-gas). The Fowler approximation is applied for the liquid-gas case, and a simple expression for γ is derived in terms of the bulk liquid angular pair correlation function g(R 12θ1θ2). Thermodynamic perturbation theory for g(R 12θ1θ2) is also used to calculate γ theoretically. The theoretical results are compared with experimental values.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E.}, year={1975}, month={Jul}, pages={179–192} } @article{sada_kito_tiepel_gubbins_1975, title={Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions}, volume={14}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160054a019}, DOI={10.1021/i160054a019}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleThermodynamic Properties of Gases Dissolved in Electrolyte SolutionsEizo Sada, Shigeharu Kito, E. W. Tiepel, and K. E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1975, 14, 2, 143–144Publication Date (Print):May 1, 1975Publication History Published online1 May 2002Published inissue 1 May 1975https://doi.org/10.1021/i160054a019RIGHTS & PERMISSIONSArticle Views44Altmetric-Citations3LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (175 KB) Get e-Alerts}, number={2}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Sada, Eizo and Kito, Shigeharu and Tiepel, E. W. and Gubbins, K. E.}, year={1975}, month={May}, pages={143–144} } @article{flytzani-stephanopoulos_gubbins_gray_polar_1975, edition={II}, title={Thermodynamics of Mixtures of Non-Spherical Molecules. II. Strong Polar, Quadrupolar, and Overlap Forces}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103191}, DOI={10.1080/00268977500103191}, abstractNote={Thermodynamic properties of liquid mixtures in which strong anisotropic intermolecular forces exist are studied using the Padé approximant method used by Stell et al. for pure fluids. Equations for the third-order perturbation term are derived for a general intermolecular potential of multipolar type. Using a mixture of Lennard-Jones molecules as the reference system, the effects of adding point dipole, quadrupole and anisotropic overlap potentials are calculated. Numerical results are presented (at low pressures) for the effect of these forces on the excess functions, and on the vapor-liquid equilibrium curves. These anisotropic forces lead to positive deviations from Raoult's law. Strong polar and quadrupolar forces may cause liquid-liquid immiscibility to occur. Numerical calculations are presented to illustrate such behaviour; these systems have upper critical solution points.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Flytzani-Stephanopoulos, M. and Gubbins, K.E. and Gray, C.G. and Polar, Strong}, year={1975}, month={Dec}, pages={1649–1676} } @article{gubbins_o'connell_1974, title={Isothermal compressibility and partial molal volume for polyatomic liquids}, volume={60}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1681558}, DOI={10.1063/1.1681558}, abstractNote={For dense polyatomic liquids (ρ > 2ρc), the anisotropic part of the intermolecular forces has remarkably little influence on the isothermal compressibility or on the partial molal volume for the case of mixtures; this is also the case for dilute gases at high reduced temperatures. Such behavior is shown to be predicted by a perturbation treatment in which these properties for the polyatomic fluid are expanded about the corresponding values for a fluid with isotropic intermolecular forces. For dense liquids (or dilute, high temperature gases), the perturbation terms in such series usually become negligible compared to the zeroth order term. This leads to corresponding states relationships for these properties, which have the same functional form as for fluids composed of simple isotropic molecules, such as argon. This prediction is confirmed by a comparison of isothermal compressibilities for polyatomic liquids with the values for argon at the corresponding state condition.}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E. and O'Connell, J. P.}, year={1974}, month={May}, pages={3449–3453} } @article{mo_gubbins_1974, title={Molecular Principle of Corresponding States for Viscosity and Thermal Conductivity of Fluid Mixtures}, volume={1}, ISSN={0098-6445 1563-5201}, url={http://dx.doi.org/10.1080/00986447408960438}, DOI={10.1080/00986447408960438}, abstractNote={Abstract Conformal solution theory is developed for the viscosity and thermal conductivity of fluid mixtures. The procedure involves expanding the transport coefficient for the mixture about the value for an ideal solution, using groupings of the potential parameters and molecular mass as expansion coefficients. The parameters for the ideal solution are chosen so as to annul the first-order term in this expansion, thus encouraging rapid convergence. This yields mixing rules (similar to those of the van der Waals 1 theory for thermodynamic properties) for the potential parameters and molecular mass of the reference fluid. Reference fluid properties are obtained from pure fluid corresponding states correlations By making calculations for dilute gas mixtures and comparing with Chapman-Enskog theory, it is found that the first-order theory works well for mixtures of quite widely different energy parameters (ε) and molecular masses; it is more sensitive to the size difference of the molecular components, however. For cryogenic liquid mixtures composed of simple liquids good results are obtained using two-parameter corresponding states for the reference fluid. For polyatomic fluids it is necessary to use a three-parameter corresponding states approach for the pure fluids. A method of introducing a third parameter, while retaining the simplicity of having only two independent variables, is used for such fluids. Good results are obtained for a variety of binary mixtures. The method is of particular value for multicomponent fluids. Thus, without fitting any parameters from ternary data the theory predicts viscosities for the system carbon tetrachloride/n-hexane/benzene over the full composition range with a standard deviation of only 1.69%.}, number={6}, journal={Chemical Engineering Communications}, publisher={Informa UK Limited}, author={Mo, K. C. and Gubbins, K. E.}, year={1974}, month={Jan}, pages={281–290} } @article{gray_wang_gubbins_1974, title={Monte Carlo calculations of the mean squared force in molecular liquids}, volume={26}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)80428-8}, DOI={10.1016/0009-2614(74)80428-8}, abstractNote={Abstract The mean squared intermolecular force ( F 2 1 ) on a molecule in a diatomic liquid has been evaluated by a Monte Carlo calculation at reduced density p * = 0.8 and reduced temperature 7 * = 0.72. The isotropic intermolecular potential is of Lennard-Jones form; anisotropic multipolar and overlap potentials of various strengths are used. For the largest strengths studied, the anisotropic contribution to ( F 2 1 ) is about 50–60% of the isotropic one.}, number={4}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gray, C.G. and Wang, S.S. and Gubbins, K.E.}, year={1974}, month={Jun}, pages={610–612} } @article{wang_egelstaff_gray_gubbins_1974, title={Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces}, volume={24}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)85301-7}, DOI={10.1016/0009-2614(74)85301-7}, abstractNote={The angular pair correlation function g(R12 ω1 ω2), giving the probability that two molecules have orientations ω1 and ω2 and are at vector separation R12, has been studied by the Monte Carlo method for a dense liquid. The intermolecular potential model studied consisted of a Lennard-Joes (12,6) potential plus quadrupole—quadrupole interaction. The results are used to test several approximation methods for determining g(R12ω1ω2). While none of these methods works for the largest quadrupole moment tested (Q* = 1), the perturbation methods give good results for smaller moments.}, number={3}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Wang, S.S. and Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, year={1974}, month={Feb}, pages={453–456} } @article{ananth_gubbins_gray_1974, title={Perturbation theory for equilibrium properties of molecular fluids}, volume={28}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400102331}, DOI={10.1080/00268977400102331}, abstractNote={Perturbation theory for the angular pair correlation function g(r12 ω 1 ω 2), using a fluid with isotropic intermolecular forces as the reference system, is applied to the calculation of a variety of macroscopic properties. Comparisons with experiment are made for methane, oxygen and nitrogen (and carbon monoxide for infra-red and Raman band moments) in the dense fluid and liquid states. Theoretical expressions are given and calculations made for thermodynamic properties (isothermal compressibility, pressure, configurational energy, entropy and specific heat) both along and away from the vapour-liquid co-existence curve, for infra-red and Raman band moments, and for neutron scattering cross sections. Excellent agreement with experiment is obtained for all properties, except for the infra-red and Raman band moments; this latter comparison is inconclusive because of large experimental uncertainties. The anisotropic intermolecular forces are found to have very little effect on the liquid isothermal compressibility, in agreement with the first-order theory. Molecular anisotropy has a relatively small effect on the configurational energy and on the Helmholtz free energy, but the effect is large for pressure and specific heat. The pressure is more sensitive to short-range anisotropic forces than the other properties, whereas the specific heat is particularly sensitive to the long-range anisotropic forces. Mean squared torques (derived from infra-red and Raman band moments) are very sensitive to the strengths of the anisotropic forces, and are more sensitive to higher terms in the multipole series than are the other properties. The structure factors for oxygen and nitrogen are found to be little affected by the anisotropic forces.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Ananth, M.S. and Gubbins, K.E. and Gray, C.G.}, year={1974}, month={Oct}, pages={1005–1030} } @article{mo_gubbins_1974, title={Perturbation theory for molecular fluids using a nonspherical reference potential}, volume={27}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)80465-3}, DOI={10.1016/0009-2614(74)80465-3}, abstractNote={A new perturbation expansion is proposed for fluids composed of nonspherical molecules. The reference fluid is one of rigid but nonspherical molecules, and the expansion procedure is similar to that used by Weeks, Chandler and Andersen for monatomic fluids. Calculated internal energies are compared with Monte Carlo results for liquids with dipolar, quadrupolar, and anisotropic overlap forces. The range of validity of the first-order theory appears to be considerably greater than that for the corresponding approximation in the Pople expansion.}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Mo, K.C. and Gubbins, K.E.}, year={1974}, month={Jul}, pages={144–148} } @article{twu_gray_gubbins_1974, title={The mean squared torque in pure and mixed dense fluids}, volume={27}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400101331}, DOI={10.1080/00268977400101331}, abstractNote={The mean squared torque on a molecule can be obtained from infra-red or Raman band moments, and provides a direct measure of the strength of the anisotropic intermolecular forces. The expression for the mean squared torque on a molecule of species α in a fluid mixture is given in terms of the intermolecular potential and the angular pair correlation functions. This relation is made tractable by introducing a perturbation expansion in powers of the anisotropic potential strength for the angular pair correlation functions. Monte Carlo calculations of the mean squared torque are presented for a liquid of linear molecules having dipolar, quadrupolar and anisotropic overlap interactions. Comparison of the perturbation expansion to second order with these ‘exact’ results shows good agreement for μ*=μ/(εσ3)1/2 and Q*=Q/(εσ5)1/2 values less than about 0·5, and for values of the dimensionless overlap constant |δ| less than about 0·2. Finally, experimental values of the mean squared torque for both pure and mixed liquids are compared to the Monte Carlo and to the perturbation theory results.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gray, C.G. and Gubbins, K.E.}, year={1974}, month={Jun}, pages={1601–1612} } @article{mo_gubbins_jacucci_mcdonald_1974, title={The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results}, volume={27}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400101041}, DOI={10.1080/00268977400101041}, abstractNote={The conformal solution approach is used to relate the distribution functions g αβ(r) for a fluid mixture to those of a pure fluid, g x(r). The procedure is to expand g αβ(r) about the corresponding function for an ideal solution, using σ αβ 3 and εαβσαβ 3 as expansion parameters; the expansion of the function y αβ(r) is also considered. Molecular dynamics results are reported for the tg αβ for argon-krypton liquid mixtures using the Lennard-Jones (12, 6) potential. These results are used to test the conformal solution expansions to first order; the g αβ expansion is found to be superior to that for y αβ for most r values of interest. The second order term in the conformal solution expansion for the Helmholtz free energy is also calculated for argon-krypton mixtures, and found to be about 10 per cent of the value of A E given by the van der Waals 1 theory.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Mo, K.C. and Gubbins, K.E. and Jacucci, G. and McDonald, I. R.}, year={1974}, month={May}, pages={1173–1183} } @article{gubbins_gray_egelstaff_ananth_1973, title={Angular correlation effects in neutron diffraction from molecular fluids}, volume={25}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977300101171}, DOI={10.1080/00268977300101171}, abstractNote={The structure factor S(q) for a fluid of rigid molecules is related to the angular pair correlation function, g(R 12ω1ω2). Several limiting cases of this relation are considered, and its use as a means of obtaining experimental knowledge of orientation correlations is briefly discussed. A first-order perturbation treatment of S(q) is presented, using as a reference a system of molecules with isotropic forces. The theory is used to predict the effect on S(q) of anisotropic dispersion, overlap and multipole (dipole, quadrupole, octopole, and hexadecapole) forces for linear AA, AB and BAB molecules, and also for tetrahedral AB4 molecules and octahedral AB6 molecules. Comparison with experiment is made for liquid bromine and liquid carbon tetrachloride; for both liquids orientation correlations make a substantial contribution to S(q). The theoretical calculations suggest that the most important anisotropic force contribution to S(q) is probably the quadrupolar force in the case of bromine, and the octopolar force in the case of carbon tetrachloride. The models used in this work for the anisotropic dispersion and overlap forces were not able to account for the observed behaviour of S(q) for these two liquids.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G. and Egelstaff, P.A. and Ananth, M.S.}, year={1973}, month={Jun}, pages={1353–1375} } @article{o'connell_gubbins_prausnitz_1973, title={Application of Molecular Concepts of Predicting Properties Needed for Design}, volume={7}, journal={Chemical Engineering Education}, author={O'Connell, J.P. and Gubbins, K.E. and Prausnitz, J.M.}, year={1973}, pages={203} } @book{reed_gubbins_1973, title={Applied Statistical Mechanics}, publisher={McGraw-Hill}, author={Reed, T.M. and Gubbins, K.E.}, year={1973} } @article{wang_egelstaff_gubbins_1973, title={Monte Carlo study of perturbation theory for the radial distribution function}, volume={25}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977300100401}, DOI={10.1080/00268977300100401}, abstractNote={Monte Carlo calculations are reported for the radial distribution function g 2(r; λ) of a fluid in which the intermolecular pair potential is [u ref(r) + λu p(r)], u ref(r) being the Weeks-Chandler-Andersen (WCA) reference fluid, and [u ref(r) + u p(r)] being the Lennard-Jones (6, 12) fluid. The calculations are performed for λ values in the range 0 to 1, at the state condition ρσ3 = 0·80, kT/ε = 0·719. It is shown that at high densities the perturbation expansion of g 2(r; λ = 1) about g 2(r; λ = 0) is rapidly convergent, but that the corresponding expansion for y 2(r; λ) = exp [βu(r; λ)] × g 2(r; λ) is not. In addition Monte Carlo estimates of the individual terms that contribute to the first-order perturbation term, (∂g 2/∂λ)λ=0, are presented. It is shown that these terms are individually large, but that (∂g 2/∂λ)λ=0 is small because there is strong cancellation between the various terms. Consequently, the calculation of (∂g 2/∂λ)λ=0 is highly sensitive to the approximation used to evaluate the individual terms.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wang, S.S. and Egelstaff, P.A. and Gubbins, K.E.}, year={1973}, month={Feb}, pages={461–467} } @article{wang_gray_egelstaff_gubbins_1973, title={Monte Carlo study of the pair correlation function for a liquid with non-central forces}, volume={21}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(73)80029-6}, DOI={10.1016/0009-2614(73)80029-6}, abstractNote={The pair correlation function g(R), giving the probability that the centers of two nonspherical molecules are a distance R apart irrespective of their orientations, has been studied by the Monte Carlo method. The pair potential model studied is of the type uo + ua, where uo is the isotropic Lennard-Jones (12,6) potential and ua is either a dipole-dipole, quadrupole-quadrupole, or anisotropic overlap interaction. Dipolar and quadrupolar forces are found to have a small effect on g(R), whereas anisotropic overlap forces have a large effect.}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Wang, S.S. and Gray, C.G. and Egelstaff, P.A. and Gubbins, K.E.}, year={1973}, month={Aug}, pages={123–126} } @inproceedings{mo_gubbins_dufty_1973, title={Perturbation Theory for Dense Fluid Transport Properties}, booktitle={Proceedings of the Sixth ASME Symposium on Thermophysical Properties}, author={Mo, K.C. and Gubbins, K.E. and Dufty, J.W.}, year={1973} } @article{gubbins_1973, title={Perturbation methods for calculating properties of liquid mixtures}, volume={19}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690190403}, DOI={10.1002/aic.690190403}, abstractNote={Abstract Perturbation methods relate thermodynamic and transport properties of the system of interest (gas or liquid) to the known properties of some reference system; commonly used reference substances are hard sphere fluids and argon. Developments since 1967 are reviewed for both types of approach, with emphasis on applications to liquid mixtures of practical interest. Calculations for liquid mixtures of simple and complex molecules, gas solubility in liquids, fused salts, electrolytes, solvent extraction systems, and liquid metals are reviewed.}, number={4}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E.}, year={1973}, month={Jul}, pages={684–698} } @inbook{gubbins_1973, title={Thermal transport coefficients for dense fluids}, volume={1}, ISBN={9780851867502}, ISSN={2051-1582}, url={http://dx.doi.org/10.1039/9781847556929-00194}, DOI={10.1039/9781847556929-00194}, booktitle={Statistical Mechanics}, publisher={Royal Society of Chemistry}, author={Gubbins, K. E.}, year={1973}, month={Jan}, pages={194–253} } @article{tiepel_gubbins_1973, title={Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions}, volume={12}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160045a004}, DOI={10.1021/i160045a004}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThermodynamic Properties of Gases Dissolved in Electrolyte SolutionsErich W. Tiepel and Keith E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1973, 12, 1, 18–25Publication Date (Print):February 1, 1973Publication History Published online1 May 2002Published inissue 1 February 1973https://doi.org/10.1021/i160045a004Request reuse permissionsArticle Views162Altmetric-Citations31LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (775 KB) Get e-Alerts}, number={1}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tiepel, Erich W. and Gubbins, Keith E.}, year={1973}, month={Feb}, pages={18–25} } @article{mo_gubbins_dufty_1973, title={Transport Coefficients for Dense Fluids}, volume={18}, journal={Bulletin of the American Physical Society}, author={Mo, K.C. and Gubbins, K.E. and Dufty, J.W.}, year={1973}, pages={725} } @article{tham_gubbins_1972, title={Effect of salts on the diffusion of dissolved non-electrolytes}, volume={68}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19726801339}, DOI={10.1039/f19726801339}, abstractNote={Experimental measurements of the diffusion coefficient D1m of non-electrolytes in electrolyte solutions are reported at 25°C. The systems studied are methane in aqueous NaCl, NaBr, NaI, CaCl2 and LaCl3, neopentane in NaCl and CaCl2, and benzene in (Me)4NBr, (Et)4NBr and (n-Bu)4NBr solutions. In all cases, D1m was reduced by the addition of the salt. This decrease became greater as the ionic charge and ionic radius increased for a given ionic concentration. The fractional decrease in D1m was greater for neopentane than for methane. Experimental results are compared with the multicomponent rigid sphere kinetic theory. The model is able to account for qualitative trends in the behaviour of D1m for all of the systems except those involving tetra-alkyl-ammonium salts; the failure for these latter systems suggests that strong attractive forces are present, and that these forces have a pronounced influence on the collision dynamics.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Tham, M. K. and Gubbins, K. E.}, year={1972}, pages={1339} } @article{tiepel_gubbins_1972, title={Partial molal volumes of gases dissolved in electrolyte solutions}, volume={76}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100665a024}, DOI={10.1021/j100665a024}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPartial molal volumes of gases dissolved in electrolyte solutionsE. W. Tiepel and K. E. GubbinsCite this: J. Phys. Chem. 1972, 76, 21, 3044–3049Publication Date (Print):October 1, 1972Publication History Published online1 May 2002Published inissue 1 October 1972https://doi.org/10.1021/j100665a024Request reuse permissionsArticle Views177Altmetric-Citations65LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (815 KB) open URL Get e-Alerts}, number={21}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tiepel, E. W. and Gubbins, K. E.}, year={1972}, month={Oct}, pages={3044–3049} } @article{gubbins_gray_1972, title={Perturbation theory for the angular pair correlation function in molecular fluids}, volume={23}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977200100171}, DOI={10.1080/00268977200100171}, abstractNote={Click to increase image sizeClick to decrease image size Additional informationNotes on contributorsC.G. GrayOn leave from Chemical Engineering Department, University of Florida, Gainesville, Florida 32601.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G.}, year={1972}, month={Jan}, pages={187–191} } @article{jalan_tham_gubbins_1972, title={Theory of diffusion of gases in protein solutions}, volume={50}, ISSN={0008-4034 1939-019X}, url={http://dx.doi.org/10.1002/cjce.5450500115}, DOI={10.1002/cjce.5450500115}, abstractNote={Abstract A theory based on a rigid sphere model is presented for the diffusion coefficient of dissolved gases (and liquids) in protein solutions. The only quantities needed in order to make calculations are the rigid sphere diameters and the solution density; methods are given for obtaining the diameters. The theory predicts that the ratio of the diffusion coefficient of the gas in protein solution to that in pure water is strongly dependent on the size of the protein molecule, but is insensitive to the properties of the solute gas. The theory gives good agreement with available experimental data for the effects of protein concentration and molecular properties on the diffusion coefficient.}, number={1}, journal={The Canadian Journal of Chemical Engineering}, publisher={Wiley}, author={Jalan, V. M. and Tham, M. K. and Gubbins, K. E.}, year={1972}, month={Feb}, pages={85–88} } @article{tiepel_gubbins_1972, title={Theory of gas solubility in mixed solvent systems}, volume={50}, ISSN={0008-4034 1939-019X}, url={http://dx.doi.org/10.1002/cjce.5450500309}, DOI={10.1002/cjce.5450500309}, abstractNote={Abstract A simplified form of perturbation theory for mixtures is applied to the prediction of gas solubility in mixed solvent systems. A method for the determination of Henry's Law constants for gases as a function of solvent composition for any general multicomponent solvent mixture is presented. The theory requires molecular parameters and solvent density to predict the gas solubility. For the accurate prediction of solubility of complex molecules if is necessary to use gas solubility data for the pure solvent; however, solvent mixture activity coefficient data are not required. Comparisons with experimental results indicate that the theory works well for both polar and nonpolar solvent mixtures, provided that the dissolved gas does not chemically combine or associate with the solvents.}, number={3}, journal={The Canadian Journal of Chemical Engineering}, publisher={Wiley}, author={Tiepel, E. W. and Gubbins, K. E.}, year={1972}, month={Jun}, pages={361–365} } @article{egelstaff_gray_gubbins_1971, title={Density hierarchy for the time-dependent correlation functions}, volume={37}, ISSN={0375-9601}, url={http://dx.doi.org/10.1016/0375-9601(71)90690-6}, DOI={10.1016/0375-9601(71)90690-6}, abstractNote={The density derivative of the time-dependent pair correlation function is related to the time-dependent triplet correlation function. This relation is one of a hierarchy, giving a generalization of the density hierarchy for the equilibrium correlation functions.}, number={4}, journal={Physics Letters A}, publisher={Elsevier BV}, author={Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, year={1971}, month={Dec}, pages={321–322} } @article{tham_gubbins_1971, title={Kinetic Theory of Multicomponent Dense Fluid Mixtures of Rigid Spheres}, volume={55}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1675518}, DOI={10.1063/1.1675518}, abstractNote={The Enskog theory of dense, rigid-sphere fluids is extended to the multicomponent case. Equations obtained for the transport coefficients reduce to Thorne's equations in the special case of two components. The theory is used to predict the effect of the various independent variables on the isothermal diffusion coefficients for a ternary rigid-sphere mixture. It is found that coupling can be important if the constituents have significantly different rigid-sphere diameters. The special case of a ternary mixture with one component dilute is also considered. Many of the trends observed for rigid-sphere mixtures are in agreement with experimental observations for mixtures of real fluids.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tham, M. K. and Gubbins, K. E.}, year={1971}, month={Jul}, pages={268–279} } @inproceedings{tiepel_gubbins_1971, place={London}, title={Molecular Theory of Thermodynamic Factors in Solvent Extraction}, booktitle={Proceedings of the International Solvent Extraction Conference}, publisher={Society of Chemical Industry}, author={Tiepel, E.W. and Gubbins, K.E.}, year={1971} } @article{gubbins_smith_tham_tiepel_1971, title={Perturbation theory for the radial distribution function}, volume={22}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977100103401}, DOI={10.1080/00268977100103401}, abstractNote={Abstract Perturbation theory is used to consider expansions for the radial distribution function, g 2(r), of a fluid with a soft core. We consider the Lennard-Jones (12, 6) potential and divide it into repulsive and attractive regions. In the repulsive region we expand the function exp (β u(r))g 2(r) about a hard sphere value. For the first-order contribution of the attractive region we consider a simple approximation to the exact analytical expression. The resulting g 2(r) is accurate at densities below about ρσ 3=0·5. Additional informationNotes on contributorsW.R. Smith National Research Council of Canada Postdoctoral Fellow. E.W. Tiepel Eppley Foundation Fellow. On leave from: Department of Chemical Engineering, University of Florida, Gainesville, Florida 32601, U.S.A.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Smith, W.R. and Tham, M.K. and Tiepel, E.W.}, year={1971}, month={Jan}, pages={1089–1105} } @article{tham_gubbins_1970, title={Correspondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic Fluids}, volume={9}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160033a010}, DOI={10.1021/i160033a010}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCorrespondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic FluidsM. J. Tham and K. E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1970, 9, 1, 63–70Publication Date (Print):February 1, 1970Publication History Published online1 May 2002Published inissue 1 February 1970https://doi.org/10.1021/i160033a010Request reuse permissionsArticle Views120Altmetric-Citations31LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (771 KB) Get e-Alerts}, number={1}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tham, M. J. and Gubbins, K. E.}, year={1970}, month={Feb}, pages={63–70} } @article{tham_walker_gubbins_1970, title={Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions}, volume={74}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100703a015}, DOI={10.1021/j100703a015}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDiffusion of oxygen and hydrogen in aqueous potassium hydroxide solutionsMin J. Tham, Robert Dixon Walker Jr., and Keith E. GubbinsCite this: J. Phys. Chem. 1970, 74, 8, 1747–1751Publication Date (Print):April 1, 1970Publication History Published online1 May 2002Published inissue 1 April 1970https://doi.org/10.1021/j100703a015Request reuse permissionsArticle Views1181Altmetric-Citations75LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (537 KB) Get e-Alerts}, number={8}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tham, Min J. and Walker, Robert Dixon and Gubbins, Keith E.}, year={1970}, month={Apr}, pages={1747–1751} } @article{tham_gubbins_1969, title={Correspondence Principle for Transport Properties of Dense Fluids. Pure Monatomic Fluids}, volume={8}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160032a031}, DOI={10.1021/i160032a031}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCorrespondence Principle for Transport Properties of Dense Fluids. Pure Monatomic FluidsM. J. Tham and K. E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1969, 8, 4, 791–795Publication Date (Print):November 1, 1969Publication History Published online1 May 2002Published inissue 1 November 1969https://doi.org/10.1021/i160032a031Request reuse permissionsArticle Views75Altmetric-Citations21LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (458 KB) Get e-Alerts}, number={4}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tham, M. J. and Gubbins, K. E.}, year={1969}, month={Nov}, pages={791–795} } @article{tham_gubbins_1969, title={Free volume theory for self-diffusivity of simple nonpolar liquids}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150238}, DOI={10.1002/aic.690150238}, abstractNote={AIChE JournalVolume 15, Issue 2 p. 306-307 Communication to the Editor Free volume theory for self-diffusivity of simple nonpolar liquids M. J. Tham, M. J. Tham University of Florida, Gainesville, FloridaSearch for more papers by this authorK. E. Gubbins, K. E. Gubbins University of Florida, Gainesville, FloridaSearch for more papers by this author M. J. Tham, M. J. Tham University of Florida, Gainesville, FloridaSearch for more papers by this authorK. E. Gubbins, K. E. Gubbins University of Florida, Gainesville, FloridaSearch for more papers by this author First published: March 1969 https://doi.org/10.1002/aic.690150238Citations: 2AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL No abstract is available for this article.Citing Literature Volume15, Issue2March 1969Pages 306-307 RelatedInformation}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Tham, M. J. and Gubbins, K. E.}, year={1969}, month={Mar}, pages={306–307} } @article{gubbins_tham_1969, title={Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150225}, DOI={10.1002/aic.690150225}, abstractNote={Abstract An improved free volume theory is presented, and is shown to predict the variation of viscosity with temperature and pressure satisfactorily for liquids composed of simple, nonpolar molecules, when the density is greater than twice the critical value. Allowance is made for the temperature dependence of the minimum free volume for a jump, and for the density dependence of the activation energy at constant volume. Corresponding states relationships are provided for these quantities, the reducing parameters being the temperature and molal volum at the melting point.}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Tham, M. J.}, year={1969}, month={Mar}, pages={264–269} } @article{gubbins_tham_1969, title={Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150226}, DOI={10.1002/aic.690150226}, abstractNote={Abstract The free volume equation for liquid viscosities is generalized to multicomponent mixtures. No experimental mixture data are needed in order to use the correlation. Calculated viscosities for liquid mixtures composed of molecules which approximately obey the Lennard‐Jones 6, 12 potential law show very good agreement with experimental data for eight binary systems.}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Tham, M. J.}, year={1969}, month={Mar}, pages={269–271} } @article{shoor_walker_gubbins_1969, title={Salting out of nonpolar gases in aqueous potassium hydroxide solutions}, volume={73}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100722a006}, DOI={10.1021/j100722a006}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSalting out of nonpolar gases in aqueous potassium hydroxide solutionsS. K. Shoor, Robert Dixon Walker Jr., and K. E. GubbinsCite this: J. Phys. Chem. 1969, 73, 2, 312–317Publication Date (Print):February 1, 1969Publication History Published online1 May 2002Published inissue 1 February 1969https://doi.org/10.1021/j100722a006RIGHTS & PERMISSIONSArticle Views339Altmetric-Citations63LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (633 KB) Get e-Alerts}, number={2}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Shoor, S. K. and Walker, Robert Dixon and Gubbins, K. E.}, year={1969}, month={Feb}, pages={312–317} } @article{shoor_gubbins_1969, title={Solubility of nonpolar gases in concentrated electrolyte solutions}, volume={73}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100723a005}, DOI={10.1021/j100723a005}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSolubility of nonpolar gases in concentrated electrolyte solutionsS. K. Shoor and K. E. GubbinsCite this: J. Phys. Chem. 1969, 73, 3, 498–505Publication Date (Print):March 1, 1969Publication History Published online1 May 2002Published inissue 1 March 1969https://doi.org/10.1021/j100723a005RIGHTS & PERMISSIONSArticle Views280Altmetric-Citations85LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (786 KB) Get e-Alerts}, number={3}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Shoor, S. K. and Gubbins, K. E.}, year={1969}, month={Mar}, pages={498–505} } @article{brunet_gubbins_1969, title={Viscosity of binary liquid mixtures near the critical mixing point}, volume={65}, ISSN={0014-7672}, url={http://dx.doi.org/10.1039/tf9696501255}, DOI={10.1039/tf9696501255}, abstractNote={An experimental study has been made of the increase in visocisty that occurs for a binary liquid mixture close to the critical mixing point. Viscosities are reported at several temperatures and over the entire composition range for the systems phenol + water, aniline + cyclohexane, methanol + n-hexane, and methanol + cyclohexane. Comparison of the experimental results with the predictions of Fixman's theory of the anomalous viscosity effect reveals that the temperature dependence of the excess viscosity is well described by the theory. However, the theory is less successful in predicting the effect of composition on excess viscosity.}, journal={Transactions of the Faraday Society}, publisher={Royal Society of Chemistry (RSC)}, author={Brunet, J. and Gubbins, K. E.}, year={1969}, pages={1255} } @article{brunet_gubbins_1968, title={General Theory of the Long‐Range Pair‐Correlation Function}, volume={49}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1670043}, DOI={10.1063/1.1670043}, abstractNote={A general theory is presented for the long-range behavior of the pair-correlation function in a multi-component mixture, based on the thermodynamics of inhomogeneous systems. A set of nonlinear, coupled differential equations are obtained for the correlation function, and these reduced to linear equations under well-defined approximations. When applied to a one-component system, it is found that previously proposed equations of Ornstein and Zernike, and Hart are included as special cases of the linear theory. The assumptions implicit in these equations are clarified. The theory has also been used to obtain an asymptotic solution for the pair-correlation functions of a binary mixture. The conditions under which these equations reduce to expressions similar to those for pure fluids are investigated.}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brunet, J. and Gubbins, K. E.}, year={1968}, month={Dec}, pages={5265–5269} } @article{bhatia_gubbins_walker_1968, title={Mutual diffusion in concentrated aqueous potassium hydroxide solutions}, volume={64}, ISSN={0014-7672}, url={http://dx.doi.org/10.1039/tf9686402091}, DOI={10.1039/tf9686402091}, abstractNote={Experimental measurements have been made of the mutual diffusion coefficient of aqueous potassium hydroxide solutions over the concentration range from zero to saturated, using the diaphragm cell method of Stokes. Values are reported for three temperatures in the range 25–65°C. A simple activation theory of diffusion in concentrated electrolytes is presented, and is shown to describe satisfactorily the concentration dependence at each temperature. The behaviour of the mutual diffusion coefficient is compared with that of other transport coefficients of aqueous potassium hydroxide solutions, within the general framework of the activation theory.}, journal={Transactions of the Faraday Society}, publisher={Royal Society of Chemistry (RSC)}, author={Bhatia, R. N. and Gubbins, K. E. and Walker, R. D.}, year={1968}, pages={2091} } @article{gubbins_1968, title={Temperature Dependence of the Rigid‐Sphere Diameter in the Enskog Equations}, volume={48}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1668817}, DOI={10.1063/1.1668817}, abstractNote={First Page}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E.}, year={1968}, month={Feb}, pages={1404–1405} } @article{tham_gubbins_walker_1967, title={Densities of potassium hydroxide solutions}, volume={12}, ISSN={0021-9568 1520-5134}, url={http://dx.doi.org/10.1021/je60035a017}, DOI={10.1021/je60035a017}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDensities of potassium hydroxide solutionsMin J. Tham, Keith E. Gubbins, and Robert Dixon Walker Jr.Cite this: J. Chem. Eng. Data 1967, 12, 4, 525–526Publication Date (Print):October 1, 1967Publication History Published online1 May 2002Published inissue 1 October 1967https://doi.org/10.1021/je60035a017RIGHTS & PERMISSIONSArticle Views688Altmetric-Citations9LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (230 KB) Get e-Alerts Get e-Alerts}, number={4}, journal={Journal of Chemical & Engineering Data}, publisher={American Chemical Society (ACS)}, author={Tham, Min J. and Gubbins, Keith E. and Walker, Robert Dixon, Jr.}, year={1967}, month={Oct}, pages={525–526} } @article{tham_bhatia_gubbins_1967, title={Steady-state method for studying diffusion of gases in liquids}, volume={22}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(67)80117-9}, DOI={10.1016/0009-2509(67)80117-9}, abstractNote={A steady-state diaphragm cell method for rapidly measuring the diffusion coefficient of gases in liquids is described. The method has been used to measure the diffusion coefficients of methane, ethane, propane, butane and carbon dioxide in water; the results obtained are compared with values from the literature. On décrit une méthode utilisant un diaphragme cellulaire à l'état stable pour mesurer rapidement le coefficient de diffusion des gaz dans les milieux liquides. La méthode a été employée pour la mesure des coefficients de diffusion du méthane, de l'éthane, du propane, du butane et du gaz carbonique dans l'eau; les résultats obtenus sont comparés avec les valeurs citées dans la littérature. Eine Dauerzustand-Membranzellenmethod zur schnellen Messung des Diffusionskoeffizienten von Gasen in Flüssigkeiten wird beschrieben. Die Methode wurde zur Messung der Diffusionskoeffizienten von Methan, Äthan, Propan, Butan und Kohlendioxyd in Wasser verwendet. Die erzielten Resultate werden mit den im Schrifttum enthaltenen Werten verglichen.}, number={3}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Tham, M.J. and Bhatia, K.K. and Gubbins, K.F.}, year={1967}, month={Mar}, pages={309–311} } @article{gubbins_bhatia_walker_1966, title={Diffusion of gases in electrolytic solutions}, volume={12}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690120328}, DOI={10.1002/aic.690120328}, abstractNote={Abstract Measurements of the diffusion coefficients of hydrogen and methane in strong aqueous electrolytes have been made with the use of the diaphragm cell method. The variation of the diffusion coefficients with electrolyte concentration, type of ion, and temperature has been studied over the electrolyte concentration range zero to saturated, and for temperatures in the range 25° to 65°C. The results have been interpreted with the Eyring rate theory. The presence of ions in water increases the activation energy for diffusion which results in a decrease in the diffusion coefficient. The increase in activation energy is represented by terms that are additive for the ions involved. The influence of ions on the diffusion coefficient increases rapidly with ionic charge, but seems to be little affected by temperature or solute for the systems studied.}, number={3}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Bhatia, Kamlesh K. and Walker, Robert D.}, year={1966}, month={May}, pages={548–552} } @article{gubbins_carden_walker_1965, title={Determination of Gas Solubilities in Electrolyte Solutions}, volume={3}, ISSN={0021-9665 1945-239X}, url={http://dx.doi.org/10.1093/chromsci/3.3.98}, DOI={10.1093/chromsci/3.3.98}, abstractNote={Journal Article Determination of Gas Solubilities in Electrolyte Solutions Get access Keith E. Gubbins, Keith E. Gubbins Search for other works by this author on: Oxford Academic PubMed Google Scholar Stanley N. Carden, Stanley N. Carden Search for other works by this author on: Oxford Academic PubMed Google Scholar Robert D. Walker, Jr. Robert D. Walker, Jr. Chemical Engineering Department, University of Florida, Gainesville, Florida Search for other works by this author on: Oxford Academic PubMed Google Scholar Journal of Chromatographic Science, Volume 3, Issue 3, March 1965, Pages 98–99, https://doi.org/10.1093/chromsci/3.3.98 Published: 01 March 1965 Article history Received: 26 September 1964 Published: 01 March 1965}, number={3}, journal={Journal of Chromatographic Science}, publisher={Oxford University Press (OUP)}, author={Gubbins, K. E. and Carden, S. N. and Walker, R. D.}, year={1965}, month={Mar}, pages={98–99} } @article{gubbins_carden_walker_1965, title={Determination of Gas Solubilities in Liquids}, volume={3}, ISSN={0021-9665 1945-239X}, url={http://dx.doi.org/10.1093/chromsci/3.10.330}, DOI={10.1093/chromsci/3.10.330}, abstractNote={Abstract : Gas chromatography provides a convenient and rapid means for the determination of the solubility of gases in liquids. Dissolved gases are readily removed from solution by dispersing a stream of the helium carrier gas through the liquid sample, and passing the gases to a suitable detector. Techniques based on this principle involve the syringe injection of a liquid sample into a suitable gas-stripping cell. However, the transfer of the sample may readily lead to errors, particularly when the liquid temperature differs appreciably from ambient. A technique is described which overcomes these difficulties and simplifies the operations involved. The method should be readily adaptable to any gas-liquid system.}, number={10}, journal={Journal of Chromatographic Science}, publisher={Oxford University Press (OUP)}, author={Gubbins, K. E. and Carden, S. N. and Walker, R. D.}, year={1965}, month={Oct}, pages={330–332} } @article{gubbins_walker_1965, title={Solubility of Oxygen and Hydrocarbons in Phosphoric Acid}, volume={112}, journal={Journal of the Electrochemical Society}, author={Gubbins, K.E. and Walker, R.D.}, year={1965}, pages={C175} } @article{gubbins_walker_1965, title={The Solubility and Diffusivity of Oxygen in Electrolytic Solutions}, volume={112}, ISSN={0013-4651}, url={http://dx.doi.org/10.1149/1.2423575}, DOI={10.1149/1.2423575}, abstractNote={Measurements of the solubility of oxygen in sulfuric acid, phosphoric acid, and potassium hydroxide are reported, together with values of the diffusivity of oxygen in potassium hydroxide solutions at 25°C. It is shown that for the electrolyte concentrations commonly employed in fuel cells the solubility and diffusivity of oxygen may each be reduced to as little as 2% of their corresponding values for pure water.}, number={5}, journal={Journal of The Electrochemical Society}, publisher={The Electrochemical Society}, author={Gubbins, Keith E. and Walker, Robert D.}, year={1965}, pages={469} } @article{morris_gubbins_watkins_1964, place={London}, title={Solid Mixing Studies in Fluidized Beds}, volume={42}, journal={Transaction of the Institution of Chemical Engineers}, author={Morris, D.R. and Gubbins, K.E. and Watkins, S.B.}, year={1964}, pages={323} } @article{gubbins_walker_1964, title={The Solubility and Diffusivity of Oxygen in Fuel Cell Electrolytes}, volume={111}, journal={Journal of the Electrochemical Society}, author={Gubbins, K.E. and Walker, R.D.}, year={1964}, pages={C178} }