TY - CONF
TI - Perturbation Theory for Dense Fluid Transport Properties
AU - Mo, K.C.
AU - Gubbins, K.E.
AU - Dufty, J.W.
T2 - The Sixth ASME Symposium on Thermophysical Properties
C2 - 1973///
C3 - Proceedings of the Sixth ASME Symposium on Thermophysical Properties
DA - 1973///
PY - 1973///
ER -
TY - JOUR
TI - Transport Coefficients for Dense Fluids
AU - Mo, K.C.
AU - Gubbins, K.E.
AU - Dufty, J.W.
T2 - Bulletin of the American Physical Society
DA - 1973///
PY - 1973///
VL - 18
SP - 725
ER -
TY - BOOK
TI - Applied Statistical Mechanics
AU - Reed, T.M.
AU - Gubbins, K.E.
DA - 1973///
PY - 1973///
PB - McGraw-Hill
ER -
TY - JOUR
TI - Application of Molecular Concepts of Predicting Properties Needed for Design
AU - O'Connell, J.P.
AU - Gubbins, K.E.
AU - Prausnitz, J.M.
T2 - Chemical Engineering Education
DA - 1973///
PY - 1973///
VL - 7
SP - 203
ER -
TY - CHAP
TI - Thermal transport coefficients for dense fluids
AU - Gubbins, K. E.
T2 - Statistical Mechanics
PY - 1973/1/1/
DO - 10.1039/9781847556929-00194
VL - 1
SP - 194-253
PB - Royal Society of Chemistry
SN - 9780851867502
UR - http://dx.doi.org/10.1039/9781847556929-00194
ER -
TY - JOUR
TI - Monte Carlo study of the pair correlation function for a liquid with non-central forces
AU - Wang, S.S.
AU - Gray, C.G.
AU - Egelstaff, P.A.
AU - Gubbins, K.E.
T2 - Chemical Physics Letters
AB - 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.
DA - 1973/8//
PY - 1973/8//
DO - 10.1016/0009-2614(73)80029-6
VL - 21
IS - 1
SP - 123-126
J2 - Chemical Physics Letters
LA - en
OP -
SN - 0009-2614
UR - http://dx.doi.org/10.1016/0009-2614(73)80029-6
DB - Crossref
ER -
TY - JOUR
TI - Perturbation methods for calculating properties of liquid mixtures
AU - Gubbins, Keith E.
T2 - AIChE Journal
AB - 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.
DA - 1973/7//
PY - 1973/7//
DO - 10.1002/aic.690190403
VL - 19
IS - 4
SP - 684-698
J2 - AIChE J.
LA - en
OP -
SN - 0001-1541 1547-5905
UR - http://dx.doi.org/10.1002/aic.690190403
DB - Crossref
ER -
TY - JOUR
TI - Angular correlation effects in neutron diffraction from molecular fluids
AU - Gubbins, K.E.
AU - Gray, C.G.
AU - Egelstaff, P.A.
AU - Ananth, M.S.
T2 - Molecular Physics
AB - 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.
DA - 1973/6//
PY - 1973/6//
DO - 10.1080/00268977300101171
VL - 25
IS - 6
SP - 1353-1375
J2 - Molecular Physics
LA - en
OP -
SN - 0026-8976 1362-3028
UR - http://dx.doi.org/10.1080/00268977300101171
DB - Crossref
ER -
TY - JOUR
TI - Monte Carlo study of perturbation theory for the radial distribution function
AU - Wang, S.S.
AU - Egelstaff, P.A.
AU - Gubbins, K.E.
T2 - Molecular Physics
AB - 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.
DA - 1973/2//
PY - 1973/2//
DO - 10.1080/00268977300100401
VL - 25
IS - 2
SP - 461-467
J2 - Molecular Physics
LA - en
OP -
SN - 0026-8976 1362-3028
UR - http://dx.doi.org/10.1080/00268977300100401
DB - Crossref
ER -
TY - JOUR
TI - Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions
AU - Tiepel, Erich W.
AU - Gubbins, Keith E.
T2 - Industrial & Engineering Chemistry Fundamentals
AB - 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
DA - 1973/2//
PY - 1973/2//
DO - 10.1021/i160045a004
VL - 12
IS - 1
SP - 18-25
J2 - Ind. Eng. Chem. Fund.
LA - en
OP -
SN - 0196-4313 1541-4833
UR - http://dx.doi.org/10.1021/i160045a004
DB - Crossref
ER -
TY - JOUR
TI - Phase Transitions in Two-Dimensional Lattice Gases of Hard-Core Molecules with Long-Range Attractions
AU - Hall, Carol K.
AU - Stell, George
T2 - Physical Review A
AB - We have investigated the phase behavior that results when an infinitely weak and long-range attractive potential is added to the following hard-core lattice gases: the triangular-lattice gases with exclusions up to first, second, third, and fourth neighbors, and the square-lattice gases with exclusions up to first, second and third neighbors. Three of the systems considered have realistic (i.e., argonlike) phase diagrams, complete with a first-order solid-fluid phase change, a first-order liquid-gas phase change (with a critical point), and a triple point. Three other systems have a first-order solid-fluid phase change. The remaining system has a first-order liquid-gas phase change along with a higher-order transition that is not of the typical solid-fluid type. We find that when the hard-core system has a second-order or first-order phase change to begin with, the addition of the attractive potential spreads the transition out into a first-order phase change with temperature-dependent coexistence densities that bracket the density at which (or density interval over which) the original transition takes place. We also find that the presence or absence of realistic phase behavior for the combined system appears to be dependent upon the shape of the hard core as well as its range.
DA - 1973/5/1/
PY - 1973/5/1/
DO - 10.1103/physreva.7.1679
VL - 7
IS - 5
SP - 1679-1689
J2 - Phys. Rev. A
LA - en
OP -
SN - 0556-2791
UR - http://dx.doi.org/10.1103/physreva.7.1679
DB - Crossref
ER -