@article{giacometti_gogelein_lado_sciortino_ferrari_pastore_2014, title={From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model}, volume={140}, number={9}, journal={Journal of Chemical Physics}, author={Giacometti, A. and Gogelein, C. and Lado, F. and Sciortino, F. and Ferrari, S. and Pastore, G.}, year={2014} }
 @article{giacometti_lado_largo_pastore_sciortino_2010, title={Effects of patch size and number within a simple model of patchy colloids}, volume={132}, number={17}, journal={Journal of Chemical Physics}, author={Giacometti, A. and Lado, F. and Largo, J. and Pastore, G. and Sciortino, F.}, year={2010} }
 @article{lado_2009, title={An efficient procedure for the study of inhomogeneous liquids}, volume={107}, ISSN={["0026-8976"]}, DOI={10.1080/00268970802603531}, abstractNote={A complete description of an inhomogeneous fluid requires knowing not only its density ρ( r ) at any point r in space, but also its pair distribution function g( r 1, r 2). These can be found from coupled integral equations, but even in cases with homogeneity in two of the three dimensions, such solutions in direct space are cumbersome enough to have earned the task a reputation as ‘computationally intensive’. Here we propose using purpose-built basis functions that are orthogonal with weight function ρ( r ) to expedite the work. We find that these not only produce a satisfying simplification of the formalism, but also reduce the computing effort needed to something on the order of 1% of that of the earlier calculations in direct space.}, number={4-6}, journal={MOLECULAR PHYSICS}, author={Lado, F.}, year={2009}, pages={301–308} }
 @article{giacometti_pastore_lado_2009, title={Liquid-vapor coexistence in square-well fluids: an RHNC study}, volume={107}, ISSN={["1362-3028"]}, DOI={10.1080/00268970902889642}, abstractNote={We investigate the ability of the reference hypernetted-chain integral equation to describe the phase diagram of square-well fluids with four different ranges of attraction. Comparison of our results with simulation data shows that the theory is able to reproduce with fairly good accuracy a significant part of the coexistence curve, provided an extrapolation procedure is used to circumvent the well-known pathologies of the pseudo-spinodal line, which are more severe at reduced width of the attractive well. The method provides a useful approach for a quick assessment of the location of the liquid–vapor coexistence curve in this kind of fluid and serves as a check for the more complex problem of anisotropic ‘patchy’ square-well molecules.}, number={4-6}, journal={MOLECULAR PHYSICS}, author={Giacometti, Achille and Pastore, Giorgio and Lado, Fred}, year={2009}, pages={555–562} }
 @article{giacometti_lado_largo_pastore_sciortino_2009, title={Phase diagram and structural properties of a simple model for one-patch particles}, volume={131}, number={17}, journal={Journal of Chemical Physics}, author={Giacometti, A. and Lado, F. and Largo, J. and Pastore, G. and Sciortino, F.}, year={2009} }
 @article{lado_lomba_2007, title={Integral equation procedure based on tailored orthogonal functions for the XY spin fluid in an external magnetic field}, volume={76}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.76.041502}, abstractNote={The classical XY model describes particles in three-dimensional space that carry magnetic moments or spins whose motion is restricted to rotations in a plane. Introduction of an external magnetic field lying in the same plane then generates a system that is anisotropic in the azimuthal angle phi . We use numerical simulations and integral equation techniques to study this system, producing in the latter case a formalism that is identical to that of the simpler isotropic version having no external field. The basis for this simplification is a generalization Em(phi) of the ordinary exponential basis set eimphi that restores orthogonality in the presence of the external field. We display results of sample calculations obtained with two integral equation closures, reference hypernetted-chain and soft mean-spherical approximation, both coupled to the Lovett-Mou-Buff-Wertheim relation, along with results from the numerical simulations for comparison. Construction of the Em(phi) is described in an Appendix.}, number={4}, journal={PHYSICAL REVIEW E}, author={Lado, F. and Lomba, E.}, year={2007}, month={Oct} }
 @article{lomba_weis_lado_2007, title={Structure and thermodynamics of a two-dimensional Coulomb fluid in the strong association regime}, volume={127}, number={7}, journal={Journal of Chemical Physics}, author={Lomba, E. and Weis, J. J. and Lado, F.}, year={2007} }
 @article{lomba_martin_almarza_lado_2006, title={Phase behavior of a hard sphere Maier-Saupe nematogenic system in three dimensions}, volume={74}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.74.021503}, abstractNote={We present a detailed computer simulation and integral equation study of the phase behavior of a nematogenic system composed of hard spheres with embedded three-dimensional Maier-Saupe spins. For this well-known system, we map the gas-liquid equilibrium, which is coupled to a first-order isotropic-nematic transition. The anisotropic integral equation theory is found to yield excellent agreement with the simulation data within the fluid regime. Additionally, we determine the fluid-solid equilibrium transition by means of computer simulation.}, number={2}, journal={PHYSICAL REVIEW E}, author={Lomba, E. and Martin, C. and Almarza, N. G. and Lado, F.}, year={2006}, month={Aug} }
 @article{lado_lomba_martin_almarza_2005, title={Integral equation and simulation studies of a planar nematogenic liquid in crossed external fields}, volume={17}, ISSN={["1361-648X"]}, DOI={10.1088/0953-8984/17/19/001}, abstractNote={We study a fluid of nematogenic molecules with centres of mass constrained to lie in a plane but with axes free to rotate in any direction. An external disorienting field perpendicular to the plane along with a second orienting field in the plane induce an in-plane order–disorder transition. We analyse the behaviour of this simple biaxial model using a well-established generalization of molecular integral equation methods built upon specially tailored basis functions that maintain orthogonality in the presence of anisotropy. Computer simulation and integral equation calculations predict an isotropic–nematic transition at low temperatures in zero field and an in-plane transition at somewhat higher temperatures in the presence of the disorienting field. The oriented states obtained in the presence of both fields can subsequently be used as input to uncover in detail first the transition in the absence of the in-plane orienting field and finally the spontaneous transition in the absence of any field. According to the simulation, the transition apparently belongs to the Berezinskii–Kosterlitz–Thouless defect-mediated type, whereas the theory reproduces a weak first-order transition.}, number={19}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Lado, F and Lomba, E and Martin, C and Almarza, NG}, year={2005}, month={May}, pages={2801–2824} }
 @article{yethiraj_sung_lado_2005, title={Integral equation theory for two-dimensional polymer melts}, volume={122}, number={9}, journal={Journal of Chemical Physics}, author={Yethiraj, A. and Sung, B. J. and Lado, F.}, year={2005} }
 @article{zarragoicoechea_pugnaloni_lado_lomba_vericat_2005, title={Percolation of clusters with a residence time in the bond definition: Integral equation theory}, volume={71}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.71.031202}, abstractNote={We consider the clustering and percolation of continuum systems whose particles interact via the Lennard-Jones pair potential. A cluster definition is used according to which two particles are considered directly connected (bonded) at time t if they remain within a distance d, the connectivity distance, during at least a time of duration tau, the residence time. An integral equation for the corresponding pair connectedness function, recently proposed by two of the authors [Phys. Rev. E 61, R6067 (2000)], is solved using the orthogonal polynomial approach developed by another of the authors [Phys. Rev. E 55, 426 (1997)]. We compare our results with those obtained by molecular dynamics simulations.}, number={3}, journal={PHYSICAL REVIEW E}, author={Zarragoicoechea, GJ and Pugnaloni, LA and Lado, F and Lomba, E and Vericat, F}, year={2005}, month={Mar} }
 @article{lomba_martin_almarza_lado_2005, title={Simulation study of the phase behavior of a planar Maier-Saupe nematogenic liquid}, volume={71}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.71.046132}, abstractNote={Using extensive Monte Carlo simulations and a simple approximation in density functional theory, we study the phase behavior of a fluid of nematogenic molecules with centers of mass constrained to lie in a plane but with axes free to rotate in any direction, both with and without an external disorienting field perpendicular to the plane. We find that simulation predicts the existence of an order-disorder phase transition belonging to the Berezinskii-Kosterlitz-Thouless type, along with a low temperature gas-liquid transition. In contrast to the simulation results, density functional theory predicts a first-order orientational phase transition coupled continuously with a first-order gas-liquid transition. The approximate theoretical approach qualitatively reproduces the field dependence of the order-disorder and gas-liquid transitions but is far from quantitative.}, number={4}, journal={PHYSICAL REVIEW E}, author={Lomba, E and Martin, C and Almarza, NG and Lado, F}, year={2005}, month={Apr} }
 @article{lado_lomba_martin_2004, title={Integral equation and simulation studies of a planar nematogenic liquid in the presence of a disorienting field}, volume={112}, journal={Journal of Molecular Liquids}, author={Lado, F. and Lomba, E. and Martin, C.}, year={2004}, pages={51–60} }
 @article{lado_2003, title={Distribution functions for a two-dimensional non-interacting quantum electron gas in an external magnetic field}, volume={101}, ISSN={["0026-8976"]}, DOI={10.1080/00268970310000755642}, abstractNote={The exact n-body distribution functions are calculated for a two-dimensional, non-interacting quantum electron gas in an external magnetic field for any temperature and density. At low tempertures and filled lowest Landau level (LLL), these functions are identical to the exact distribution functions obtained by Jancovici [1981, Phys. Rev. Lett., 46, 386] for the classical two-dimensional one-component plasma (2DOCP) at the special plasma parameter Γ = 2, thus establishing that the 2DOCP provides an exact classical Boltzmann factor which describes the ideal LLL quantum state associated with the integral quantum Hall effect.}, number={11}, journal={MOLECULAR PHYSICS}, author={Lado, F}, year={2003}, month={Jun}, pages={1635–1639} }
 @article{lado_2003, title={Effective potentials in the integral quantum Hall effect}, volume={67}, number={24}, journal={Physical Review. B, Condensed Matter and Materials Physics}, author={Lado, F.}, year={2003}, pages={245322–1} }
 @article{lado_2003, title={Precise coincidence of effective potentials in the integral and fractional quantum Hall effects}, volume={312}, DOI={10.1016/S0375-9601(03)005724-7}, number={1-2}, journal={Physics Letters. A}, author={Lado, Fred}, year={2003}, pages={101–107} }
 @article{lomba_lado_weis_2001, title={An integral equation approach to orientational phase transitions in two and three dimensional disordered systems}, volume={4}, journal={European Physical Journal. B, Condensed Matter Physics}, author={Lomba, E. and Lado, F. and Weis, J. J.}, year={2001}, pages={45} }
 @article{lomba_lado_weis_2000, title={Structure and thermodynamics of a ferrofluid monolayer}, volume={61}, ISSN={["1063-651X"]}, DOI={10.1103/physreve.61.3838}, abstractNote={We model a disordered planar monolayer of paramagnetic spherical particles, or ferrofluid, as a two-dimensional fluid of hard spheres with embedded three-dimensional magnetic point dipoles. This model, in which the orientational degrees of freedom are three dimensional while particle positions are confined to a plane, can be taken as a crude representation of a colloidal suspension of superparamagnetic particles confined in a water/air interface, a system that has recently been studied experimentally. In this paper, we propose an Ornstein-Zernike integral equation approach capable of describing the structure of this highly inhomogeneous fluid, including the effects of an external magnetic field. The method hinges on the use of specially tailored orthogonal polynomials whose weight function is precisely the one-particle distribution function that describes the surface- and field-induced anisotropy. The results obtained for various particle densities and external fields are compared with Monte Carlo simulations, illustrating the capability of the inhomogeneous Ornstein-Zernike equation and the proposed solution scheme to yield a detailed and accurate description of the spatial and orientational structure for this class of systems. For comparison, results from density-functional theory in the modified mean-field approximation are also presented; this latter approach turns out to yield at least qualitatively correct results.}, number={4}, journal={PHYSICAL REVIEW E}, author={Lomba, E and Lado, F and Weis, JJ}, year={2000}, month={Apr}, pages={3838–3849} }
 @article{lombardero_martin_jorge_lado_lomba_1999, title={An integral equation study of a simple point charge model of water}, volume={110}, ISSN={["0021-9606"]}, DOI={10.1063/1.478156}, abstractNote={We present an extensive integral equation study of a simple point charge model of water for a variety of thermodynamic states ranging from the vapor phase to the undercooled liquid. The calculations are carried out in the molecular reference-hypernetted chain approximation and the results are compared with extensive molecular dynamics simulations. Use of a hard sphere fluid as a reference system to provide the input reference bridge function leads to relatively good thermodynamics. However, at low temperatures the computed microscopic structure shows deficiencies that probably stem from the lack of orientational dependence in this bridge function. This is in marked contrast with results previously obtained for systems that, although similarly composed of angular triatomic molecules, do not tend to the tetrahedral coordinations that are characteristic of water.}, number={2}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lombardero, M and Martin, G and Jorge, S and Lado, F and Lomba, E}, year={1999}, month={Jan}, pages={1148–1153} }
 @inbook{lado_1999, title={Fluids with internal degrees of freedom}, ISBN={0792356705}, DOI={10.1007/978-94-011-4564-0_7}, abstractNote={The essential core of the modern integral equation approach to liquid state theory was arrived at nearly simultaneously in 1960 by a remarkable number of authors working independently [1], They found that the density expansion of the pair distribution function g(r) of a simple fluid with interatomic potential ϕ(r) could be grouped into infinite subsets of diagrams such that (1) $$ g(r){e^{{\beta \phi (r)}}} = 1 + S(r) + P(r) + B(r) $$ where, in the pictorial electrical language of M. S. Green [2], the diagrams of the series set S(r) resemble series circuits and those of the parallel set P(r) resemble parallel circuits; the remaining bridge set B(r) begins with a diagram that looks like a Wheatstone bridge. Further, the diagrams of P(r) could be summed in direct space to give P(r) = g(r) exp(βϕ(r)) - 1 - ln[g(r) exp(βϕ(r))], while those of S(r) could be summed in Fourier space to yield S(k) = č2(k)/[l-pc(k)], which is the Ornstein-Zernike (OZ) equation in Fourier transform representation. Here, c(r) = h(r) - S(r) is the sum of non-nodal graphs, or direct correlation function, while h(r) = g(r) - 1 is the total correlation function.}, booktitle={New approaches to problems in liquid state theory: Inhomogeneities and phase separation in simple, complex, and quantum fluids (NATO Science Series; Series C, Vol. 529)}, publisher={Dordrecht: Kluwer}, author={Lado, Fred}, editor={Caccamo, J. P. Hansen C. and Stell, G.Editors}, year={1999}, pages={91–105} }
 @inbook{lado_lomba_1999, title={Inhomogeneous fluids in an external field}, ISBN={0792356705}, DOI={10.1007/978-94-011-4564-0_14}, abstractNote={The Gibbsian N-body density function of a Hamiltonian H N that is rotationally and translationally invariant must itself be rotationally and translationally invariant, as must then also be all reduced n-body density functions of this Hamiltonian. In particular, the one-body density is a constant and the two-body density depends only on relative coordinates. An external field destroys this homogeneity, producing anisotropy or nonuniformity [1, 2], and so makes necessary the joint calculation of the coupled one-body and two-body density functions. A striking if familiar example of the response of a bulk system to an external field is ferromagnetism. We shall use this particular case here to present a general procedure to compute the coupled one-body and two-body density functions of an inhomogeneous classical fluid in an external field. Remarkably, the procedure is no more difficult to carry through than similar calculations for ordinary homogeneous systems.}, booktitle={New approaches to problems in liquid state theory: Inhomogeneities and phase separation in simple, complex, and quantum fluids (NATO Science Series; Series C, Vol. 529)}, publisher={Dordrecht: Kluwer}, author={Lado, Fred and Lomba, E.}, editor={Caccamo, J. P. Hansen C. and Stell, G.Editors}, year={1999}, pages={279–291} }
 @article{leroch_kahl_lado_1999, title={Thermodynamic perturbation theory for polydisperse colloidal suspensions using orthogonal polynomial expansions}, volume={59}, ISSN={["2470-0053"]}, DOI={10.1103/physreve.59.6937}, abstractNote={We present a method for calculating the thermodynamic and structural properties of a polydisperse liquid by means of a thermodynamic perturbation theory: the optimized random phase approximation (ORPA). The approach is an extension of a method proposed recently by one of us for an integral equation application [Phys. Rev. E 54, 4411 (1996)]. The method is based on expansions of all sigma-dependent functions in the orthogonal polynomials p(i)(sigma) associated with the weight function f(Sigma)(sigma), where sigma is a random variable (in our case the size of the particles) with distribution f(Sigma)(sigma). As in the one-component or general N-component case, one can show that the solution of the ORPA is equivalent to the minimization of a suitably chosen functional with respect to variations of the direct correlation functions. To illustrate the method, we study a polydisperse system of square-well particles; extension to other hard-core or soft-core systems is straightforward.}, number={6}, journal={PHYSICAL REVIEW E}, author={Leroch, S and Kahl, G and Lado, F}, year={1999}, month={Jun}, pages={6937–6945} }
 @article{lado_lomba_1998, title={Heisenberg spin fluid in an external magnetic field}, volume={80}, ISSN={["0031-9007"]}, DOI={10.1103/PhysRevLett.80.3535}, abstractNote={We develop a general method to study inhomogeneous liquids in an external field using orthogonal polynomials tailored to the one-body density. The procedure makes integral equation calculations of these systems no more difficult than those of ordinary homogeneous molecular fluids. We apply this method to the ferromagnetic Heisenberg spin fluid in a magnetic field using a “reference” version of the Zerah-Hansen closure, with no further approximations. Comparison with simulation shows this integral equation procedure yielding nearly exact results. [S0031-9007(98)05886-4] The Gibbsian N-body density function of a Hamiltonian HN that is rotationally and translationally invariant must itself be rotationally and translationally invariant, as must then also be all reduced n-body density functions of this Hamiltonian. In particular, the one-body density is a constant. An external field destroys this homogeneity, producing anisotropy or nonuniformity in the one-body density [1,2], and so makes necessary the joint calculation of the coupled one-body and two-body density functions. A striking if familiar example of the response of a bulk system to an external field is ferromagnetism. In this paper, we shall use this particular case to present a general procedure to compute the coupled one-body and two-body density functions of an inhomogeneous classical fluid in an external field. Remarkably, the procedure is no more difficult to carry through than similar calculations for ordinary homogeneous systems. Perhaps the simplest model of a disordered continuum system exhibiting ferromagnetic behavior is a fluid of hard spheres with embedded Heisenberg spins described using classical statistical mechanics [3 ‐6]. This interaction potential is clearly inadequate to model ferrofluids, in particular at low concetrations, where the dipole-dipole interaction is dominant, but it is however relevant for a description of ferromagnetism in undercooled liquid metal alloys [7]. The Heisenberg spin fluid in an external magnetic field B0 is succinctly defined by the canonical excess partition function Z ex › 1 s4p V d N Z N Y j›1 fdrj dvj f0svj dg}, number={16}, journal={PHYSICAL REVIEW LETTERS}, author={Lado, F and Lomba, E}, year={1998}, month={Apr}, pages={3535–3538} }
 @article{lado_lomba_weis_1998, title={Integral equation and simulation studies of the Heisenberg spin fluid in an external magnetic field}, volume={58}, number={1998}, journal={Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics}, author={Lado, F. and Lomba, E. and Weis, J. J.}, year={1998}, pages={3478} }
 @article{lado_lomba_lombardero_1998, title={Orthogonal polynomial approach to fluids with internal degrees of freedom: The case of polar, polarizable molecules}, volume={108}, ISSN={["0021-9606"]}, DOI={10.1063/1.475864}, abstractNote={The molecules of real liquids have internal degrees of freedom that may couple with the external coordinates of position and orientation so that they affect and are affected by the microscopic liquid structure. For cases where the internal coordinates possess a Boltzmann-like distribution, a procedure was recently proposed [Phys. Rev. E 55, 426 (1997)] whereby the internal coordinates are incorporated into the conventional integral equation formulation of classical liquid state theory with no approximations beyond some reliable closure relation familiar from simple liquids. The basis of the procedure is expansions in special orthogonal polynomials of the internal coordinates. Here we use this technique to obtain the structural, thermodynamic, and electrostatic properties of a classical liquid of polar polarizable molecules, with classical Drude oscillators modeling the internal variable of fluctuating polarization. Sample results obtained using several approximate closures are compared with simulation data.}, number={11}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lado, F and Lomba, E and Lombardero, M}, year={1998}, month={Mar}, pages={4530–4539} }
 @article{lado_1998, title={Static structure of polydisperse colloidal monolayers}, volume={108}, ISSN={["0021-9606"]}, DOI={10.1063/1.476050}, abstractNote={A generalization of integral equation theory of simple liquids is used to study the structure and thermodynamics of a monolayer of spherical colloidal particles having a continuous distribution f(σ) of diameters σ. The quasi-two-dimensional fluid is modeled using both a repulsive Yukawa potential to represent charged hard spheres (with attendant charge polydispersity) and a Lennard-Jones potential to represent soft spheres with an effective attractive well. The numerical solution of the integral equations makes essential use of polynomials that are orthogonal with weight function f(σ), which is taken here to be a Schulz distribution.}, number={15}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lado, F}, year={1998}, month={Apr}, pages={6441–6446} }
 @article{alvarez_lado_lomba_lombardero_martin_1997, title={An accurate theoretical description of fluids composed of fully anisotropic molecules: Application to C-2v symmetry}, volume={107}, ISSN={["0021-9606"]}, DOI={10.1063/1.474825}, abstractNote={We use two molecular integral equation approximations to compute the thermodynamic properties and microscopic structure of two liquids composed of planar molecules with C2v symmetry, namely SO2 and H2S. These approximations couple the exact molecular Ornstein–Zernike equation with the hypernetted chain (HNC) and reference-hypernetted chain (RHNC) closures. The theoretical results obtained for various thermodynamic states agree remarkably well with molecular dynamics calculations. In particular, the atom-atom distribution functions are very well reproduced. We find that the RHNC approximation with a hard-sphere fluid reference system offers notable improvement over HNC in the pressure calculation. We include also a self-consistent mean field calculation to incorporate the effect of polarizability on the dielectric constant of liquid SO2. Final results for this quantity are in excellent agreement with experimental values. In contrast, the model used for the electrostatic interactions in H2S leads to anomalously high permanent dipole moments, compared to experiment, and consequently to dielectric constants that are completely off the experimental data.}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Alvarez, M and Lado, F and Lomba, E and Lombardero, M and Martin, C}, year={1997}, month={Sep}, pages={4642–4647} }
 @article{lado_1997, title={Molecular theory of a charged particle in a polarizable nonpolar liquid}, volume={106}, ISSN={["0021-9606"]}, DOI={10.1063/1.473507}, abstractNote={A generalization of liquid state theory that treats internal degrees of freedom on the same mathematical footing as orientational degrees of freedom is used to calculate the Maxwell field of a charged particle in a fluid of polarizable nonpolar molecules. The polarizable fluid is modeled by Lennard-Jones molecules with classical Drude oscillators. The electric field E(r) of the charged impurity is given in terms of a screening function that yields the correct dielectric constant at large r and can be computed using standard procedures for the pair correlation function of classical liquid state theory. Sample numerical results using the hypernetted-chain approximation are compared with simulation.}, number={11}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lado, F}, year={1997}, month={Mar}, pages={4707–4713} }
 @article{lado_1997, title={Orthogonal polynomial approach to fluids with internal degrees of freedom: the case of nonpolar, polarizable molecules}, volume={55}, number={1 (part A)}, journal={Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics}, author={Lado, F.}, year={1997}, pages={426–443} }
 @article{lado_1996, title={Integral equation theory of polydisperse colloidal suspensions using orthogonal polynomial expansions}, volume={54}, ISSN={["1063-651X"]}, DOI={10.1103/physreve.54.4411}, abstractNote={A procedure is described for the calculation of the generalized pair distribution function g(r,s,s8), where s is a molecular random variable with distribution f (s), using generalized integral equations familiar from simple liquid theory. The method is based on expansions of all s-dependent functions in the orthogonal polynomials p j(s) associated with the weight f (s) and is computationally efficient. To illustrate the procedure, calculations are made for a charge-stabilized, polydisperse colloidal suspension with Schulz distribution of diameters s. The method can be immediately generalized to fluids with internal degrees of freedom, for which f (s) must itself be self-consistently determined. @S1063-651X~96!12610-6#}, number={4}, journal={PHYSICAL REVIEW E}, author={Lado, F}, year={1996}, month={Oct}, pages={4411–4419} }
 @article{lombardero_martin_lomba_lado_1996, title={Monte Carlo simulation and reference hypernetted chain equation results for structural, thermodynamic, and dielectric properties of polar heteronuclear diatomic fluids}, volume={104}, ISSN={["0021-9606"]}, DOI={10.1063/1.471388}, abstractNote={We study fluids of heteronuclear two‐center Lennard‐Jones molecules with embedded point dipoles using both numerical simulation and integral equation theory. Extensive Monte Carlo simulations are performed for the structural, thermodynamic, and dielectric properties of two models of such fluids, with unusually long simulation runs to assure convergence of the dielectric constant. The results are used to test a generalization of a reference hypernetted chain approximation (RHNC‐VM) used previously for nonpolar heteronuclear diatomics. Very good agreement is found between the two methods. We conclude that the RHNC‐VM integral equation is a reliable method for studying both polar and nonpolar fluids of diatomic molecules.}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lombardero, M and Martin, C and Lomba, E and Lado, F}, year={1996}, month={May}, pages={6710–6718} }
 @article{anta_lomba_martin_lombardero_lado_1995, title={A FAST METHOD OF SOLVING THE HYPERNETTED-CHAIN EQUATION FOR MOLECULAR LENNARD-JONES FLUIDS}, volume={84}, ISSN={["0026-8976"]}, DOI={10.1080/00268979500100511}, abstractNote={A fast and stable procedure for solving hypernetted-chain type integral equations for molecular Lennard-Jones fluids is presented. The method is a hybrid algorithm based on the combination of multidimensional angular integration of the closure relation and a linearization technique devised by Fries and Patey (1985, Molec. Phys., 55, 751). The combination of the two techniques leads to a remarkable reduction in the CPU time required to evaluate the closure relation in these systems, which is usually the most time-consuming task. As an application of the method, phase coexistence curves have been calculated for two-centre Lennard-Jones fluids with and without point dipoles.}, number={4}, journal={MOLECULAR PHYSICS}, author={ANTA, JA and LOMBA, E and MARTIN, C and LOMBARDERO, M and LADO, F}, year={1995}, month={Mar}, pages={743–755} }
 @article{lado_lomba_lombardero_1995, title={INTEGRAL-EQUATION ALGORITHM FOR FLUIDS OF FULLY ANISOTROPIC MOLECULES}, volume={103}, ISSN={["0021-9606"]}, DOI={10.1063/1.469615}, abstractNote={We outline a practical algorithm for the solution of liquid‐state integral equations for fluids of fully anisotropic rigid molecules requiring three Euler angles for their configurational description and leading to pair functions of five angular variables. The method is suitable for all potentials. We illustrate the technique with sample results for SO2.}, number={1}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F and LOMBA, E and LOMBARDERO, M}, year={1995}, month={Jul}, pages={481–484} }
 @article{martin_lomba_lombardero_lade_hoye_1994, title={INTEGRAL-EQUATION AND SIMULATION STUDIES OF A REALISTIC MODEL FOR LIQUID-HYDROGEN CHLORIDE}, volume={100}, ISSN={["0021-9606"]}, DOI={10.1063/1.466586}, abstractNote={Liquid hydrogen chloride is modeled by a system of heteronuclear two‐center Lennard‐Jones particles with embedded point dipoles and quadrupoles. The effect of molecular polarizability is incorporated via an effective dipole approximation. The study is performed by Monte Carlo reaction field simulation and by hypernetted chain and reference hypernetted chain integral equations. Our simulation results yield dielectric properties in excellent agreement with experimental data for liquid HCl. As for the integral equation approach, we have experimented with an empirical choice of the reference system in the spirit of a recently proposed treatment which has proved extremely successful for pure and quadrupolar two‐center Lennard‐Jones fluids. The hypernetted chain equation performs slightly better when accounting for the multipolar contributions to the configurational energy, but as a whole the reference hypernetted chain equation, as introduced, here proves to be a more appropriate choice.}, number={2}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={MARTIN, C and LOMBA, E and LOMBARDERO, M and LADE, F and HOYE, JS}, year={1994}, month={Jan}, pages={1599–1605} }
 @article{kinoshita_lado_1994, title={NUMERICAL-SOLUTION OF STRUCTURE INTEGRAL-EQUATION THEORIES FOR 2-DIMENSIONAL FLUID MIXTURES}, volume={83}, ISSN={["0026-8976"]}, DOI={10.1080/00268979400101311}, abstractNote={A robust and efficient numerical method for solving the structure integral equation theories of two-dimensional (2D) fluid mixtures has been developed. It is a hybrid of the Newton-Raphson (NR) and Picard iterations. The Jacobian matrix is calculated analytically. With crude initial estimates, converged solutions are obtained in about 10–20 total NR iterations. The integral equations for 2D fluid mixtures with an arbitrary number of components can now be solved in practice. To illustrate the method, we have solved the Percus-Yevick equation for a binary hard-disc mixture which was previously treated with Monte Carlo simulation.}, number={2}, journal={MOLECULAR PHYSICS}, author={KINOSHITA, M and LADO, F}, year={1994}, month={Oct}, pages={351–359} }
 @article{torquato_lado_1992, title={IMPROVED BOUNDS ON THE EFFECTIVE ELASTIC-MODULI OF RANDOM ARRAYS OF CYLINDERS}, volume={59}, ISSN={["0021-8936"]}, DOI={10.1115/1.2899429}, abstractNote={Improved rigorous bounds on the effective elastic moduli of a transversely isotropic fiber-reinforced material composed of aligned, infinitely long, equisized, circular cylinders distributed throughout a matrix are evaluated for cylinder volume fractions up to 70 percent. The bounds are generally shown to provide significant improvement over the Hill-Hashin bounds which incorporate only volume-fraction information. For cases in which the cylinders are stiffer than the matrix, the improved lower bounds provide relatively accurate estimates of the elastic moduli, even when the upper bound diverges from it (i.e., when the cylinders are substantially stiffer than the matrix). This last statement is supported by accurate, recently obtained Monte Carlo computer-simulation data of the true effective axial shear modulus.}, number={1}, journal={JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME}, author={TORQUATO, S and LADO, F}, year={1992}, month={Mar}, pages={1–6} }
 @article{lado_1991, title={INTEGRALS OVER THE TRIPLET DISTRIBUTION FUNCTION WITHOUT THE TRIPLET DISTRIBUTION FUNCTION}, volume={72}, ISSN={["0026-8976"]}, DOI={10.1080/00268979100100971}, abstractNote={While the triplet distribution function of disordered systems appears in a wide variety of problems in statistical mechanics, it does so always under an integral sign. In this paper, we propose a new method of evaluating such integrals that involves only pair functions throughout and avoids altogether the need for any explicit representation of the little-known triplet function. The procedure is based on an extension of integral equation theory of classical fluids. Numerical illustrations of the method are given for integrals that arise in the calculation of moments of a local field distribution.}, number={6}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1991}, month={Apr}, pages={1387–1395} }
 @article{torquato_lado_1991, title={TRAPPING CONSTANT, THERMAL-CONDUCTIVITY, AND THE MICROSTRUCTURE OF SUSPENSIONS OF ORIENTED SPHEROIDS}, volume={94}, ISSN={["1089-7690"]}, DOI={10.1063/1.460635}, abstractNote={The n‐point probability function Sn(rn)  is fundamental to the study of the macroscopic properties of two‐phase random heterogeneous media. This quantity gives the probability of finding n points with positions rn ≡{r1,...,rn} all in one of the phases, say phase 1. For media composed of distributions of oriented, possibly overlapping, spheriods of one material with aspect ratio e in a ‘‘matrix’’ of another material, it is shown that there is a scaling relation that maps results for the Sn for sphere systems (e=1) into equivalent results for spheriod systems with arbitrary aspect ratio e. Using this scaling relation it is then demonstrated that certain transport and microstructural properties of spheriodal systems generally depend upon purely shape‐dependent functions and lower‐order spatial moments of S2 (minus its long‐range value) of the equivalent spherical system. Specifically, the following three distinct calculations are carried out for both hard, oriented spheroids and overlapping (i.e., spatially ...}, number={6}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={TORQUATO, S and LADO, F}, year={1991}, month={Mar}, pages={4453–4462} }
 @article{lado_torquato_1990, title={2-POINT PROBABILITY FUNCTION FOR DISTRIBUTIONS OF ORIENTED HARD ELLIPSOIDS}, volume={93}, ISSN={["0021-9606"]}, DOI={10.1063/1.459501}, abstractNote={The macroscopic properties of two‐phase random heterogeneous media depend upon an infinite sequence of n‐point functions S(i)n(x1,x2,...,xn) giving the joint probability of finding n points with positions x1,x2,...,xn all in phase i. This paper reports the first study and calculation of the two‐point probability function S(i)2 for distributions of oriented, hard spheroids with eccentricity e in a matrix. This is a useful model of statistically anisotropic two‐phase media, enabling one to examine the special limiting cases of oriented disks (e=0), spheres (e=1), and oriented needles (e=∞).}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F and TORQUATO, S}, year={1990}, month={Oct}, pages={5912–5917} }
 @article{lado_1990, title={INTEGRAL-EQUATION APPROACH TO THE CALCULATION OF THE POTENTIAL DISTRIBUTION IN A FLUID}, volume={42}, ISSN={["1094-1622"]}, DOI={10.1103/PhysRevA.42.7281}, abstractNote={If a test particle in a fluid is subject to a scalar field from each molecule of the fluid, the total field experienced by the test particle from N fluid molecules is a random variable whose probability density is often denoted a potential distribution. We develop a general procedure for the calculation of the potential distribution at a real test particle (a molecule of the fluid), based on a generalized, complex pair distribution function. The procedure involves the generalization of integral-equation theory of classical fluids to encompass a system with a complex interaction potential. The mean-spherical approximation for the same problem is studied to motivate a generalized closure of the integral-equation formalism. With this single approximate ingredient, a closed, coupled pair of nonlinear integral equations is obtained and their numerical solution is outlined. For the Gaussian approximation, a simplified version of the same procedure can be used to compute the second moment of the distribution without invoking the Kirkwood superposition approximation. The general method is applied to the calculation of the potential distribution in a one-component plasma.}, number={12}, journal={PHYSICAL REVIEW A}, author={LADO, F}, year={1990}, month={Dec}, pages={7281–7288} }
 @article{torquato_lado_1988, title={BOUNDS ON THE CONDUCTIVITY OF A RANDOM ARRAY OF CYLINDERS}, volume={417}, ISSN={["0080-4630"]}, DOI={10.1098/rspa.1988.0051}, abstractNote={We consider the problem of determining rigorous third-order and fourth-order bounds on the effective conductivity σe of a composite material composed of aligned, infinitely long, equisized, rigid, circular cylinders of conductivity σ2 randomly distributed throughout a matrix of conductivity σ1. Both bounds involve the microstructural parameter ξ2 which is an integral that depends upon S3, the three-point probability function of the composite (G. W. Milton, J. Mech. Phys. Solids 30, 177-191 (1982)). The key multidimensional integral ξ2 is greatly simplified by expanding the orientation-dependent terms of its integrand in Chebyshev polynomials and using the orthogonality properties of this basis set. The resulting simplified expression is computed for an equilibrium distribution of rigid cylinders at selected ϕ2 (cylinder volume fraction) values in the range 0 ≼ ϕ2 ≼ 0.65. The physical significance of the parameter ξ2 for general microstructures is briefly discussed. For a wide range of ϕ2 and α = σ2/σ1, the third-order bounds significantly improve upon second-order bounds which only incorporate volume fraction information; the fourth-order bounds, in turn, are always more restrictive than the third-order bounds. The fourth-order bounds on σe are found to be sharp enough to yield good estimates of σe for a wide range of ϕ2, even when the phase conductivities differ by as much as two orders of magnitude. When the cylinders are perfectly conducting (α = ∞), moreover, the fourth-order lower bound on σe provides an excellent estimate of this quantity for the entire volume-fraction range studied here, i. e. up to a volume fraction of 65%.}, number={1852}, journal={PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES}, author={TORQUATO, S and LADO, F}, year={1988}, month={May}, pages={59–80} }
 @article{torquato_lado_1988, title={BOUNDS ON THE EFFECTIVE TRANSPORT AND ELASTIC PROPERTIES OF A RANDOM ARRAY OF CYLINDRICAL FIBERS IN A MATRIX}, volume={55}, ISSN={["0021-8936"]}, DOI={10.1115/1.3173681}, abstractNote={This paper studies the determination of rigorous upper and lower bounds on the ef­ fective transport and elastic moduli of a transversely isotropic fiber-reinforced com­ posite derived by Silnutzer and by Milton. The third-order Silnutzer bounds on the transverse conductivity ae, the transverse bulk modulus ke, and the axial shear modulus ne, depend upon the microstructure through a three-point correlation func­ tion of the medium. The fourth-order Milton bounds on ae and \xe depend not only upon three-point information but upon the next level of information, i.e., a fourpoint correlation function. The aforementioned microstructure-sensitive bounds are computed, using methods and results of statistical mechanics, for the model of aligned, infinitely long, equisized, circular cylinders which are randomly distributed throughout a matrix, for fiber volume fractions up to 65 percent. For a wide range of volume fractions and phase property values, the Silnutzer bounds significantly improve upon corresponding second-order bounds due to Hill and to Hashin; the Milton bounds, moreover, are narrower than the third-order Silnutzer bounds. When the cylinders are perfectly conducting or perfectly rigid, it is shown that Milton's lower bound on ae or \ie provides an excellent estimate of these effective parameters for the wide range of volume fractions studied here. This conclusion is supported by computer-simu lation results for ae and by experimental data for a graphite-plastic composite.}, number={2}, journal={JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME}, author={TORQUATO, S and LADO, F}, year={1988}, month={Jun}, pages={347–354} }
 @article{lombardero_lado_enciso_abascal_lago_1988, title={Mecanica estadistica de liquidos moleculares: La teoria RHNC y su aplicaci'on a un sistema de esferas duras dipolares}, volume={84}, journal={Anales De Fisica. Serie A, Fenomenos E Interacciones}, author={Lombardero, M. and Lado, F. and Enciso, E. and Abascal, J. L. F. and Lago, S.}, year={1988}, pages={151} }
 @article{ward_lado_1988, title={PERCUS-YEVICK SOLUTIONS FOR THE PLANAR DUMBBELL FLUID}, volume={64}, ISSN={["0026-8976"]}, DOI={10.1080/00268978800100793}, abstractNote={The Percus-Yevick integral equation has been numerically solved for a fluid of hard planar dumbells in two dimensions. Solutions have been obtained for a variety of densities and elongations. Comparison of the pressure results with Monte Carlo pressures reveals discrepancies of at most 8 per cent over the densities and elongations studied.}, number={6}, journal={MOLECULAR PHYSICS}, author={WARD, DA and LADO, F}, year={1988}, month={Aug}, pages={1185–1193} }
 @article{lado_1988, title={REFERENCE-HYPERNETTED CHAIN EQUATION WITH ANISOTROPIC BRIDGE FUNCTION FOR FLUIDS OF DIATOMIC-MOLECULES}, volume={88}, ISSN={["0021-9606"]}, DOI={10.1063/1.454119}, abstractNote={Modeling the bridge function in the reference‐hypernetted chain equation with that of a hard‐sphere fluid has proven to be highly successful for simple liquids, particularly when the reference‐hard‐sphere diameter is treated as an adjustable parameter. In this paper, we examine the generalization of this technique to liquids of diatomic molecules, with the reference bridge function taken from that of the corresponding hard‐diatomic‐molecule fluid. Specifically, the diatomic molecules of the system of interest interact through an atom–atom Lennard‐Jones potential while the hard‐diatomic‐reference model is solved in Percus–Yevick approximation. We find that variation of the sphere diameter of the hard‐diatomic molecule makes possible excellent agreement with simulation results for the two‐center Lennard‐Jones fluid, just as it does for simple fluids.}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1988}, month={Feb}, pages={1950–1952} }
 @article{ward_lado_1988, title={STRUCTURE, THERMODYNAMICS, AND ORIENTATIONAL CORRELATIONS OF THE NEMATOGENIC HARD ELLIPSE FLUID FROM THE PERCUS-YEVICK EQUATION}, volume={63}, ISSN={["1362-3028"]}, DOI={10.1080/00268978800100431}, abstractNote={The Percus-Yevick equation is solved for a fluid of hard ellipses in two dimensions. The correlation functions, including the orientation correlation function, are expanded in a set of orthogonal functions and the expansion coefficients are obtained by an iterative algorithm. Pressure and compressibility values are also determined. Orientational ordering is observed, but the isotropic-nematic phase transition observed by Vieillard-Baron (1972, J. chem. Phys., 56, 4729) is not.}, number={4}, journal={MOLECULAR PHYSICS}, author={WARD, DA and LADO, F}, year={1988}, month={Mar}, pages={623–638} }
 @article{torquato_lado_smith_1987, title={BULK PROPERTIES OF 2-PHASE DISORDERED MEDIA .4. MECHANICAL-PROPERTIES OF SUSPENSIONS OF PENETRABLE SPHERES AT NONDILUTE CONCENTRATIONS}, volume={86}, ISSN={["0021-9606"]}, DOI={10.1063/1.452427}, abstractNote={We derive rigorous upper and lower bounds on the bulk and shear moduli of suspensions of spheres of variable penetrability distributed throughout a matrix (or fluid), for all possible phase property values, through second order in the sphere volume fraction φ2. The bounds, at the very least, capture the salient qualitative features that come into play when particles overlap, and, in some instances, are shown to be quantitatively very sharp. Among other results, we use these bounds to obtain good estimates of the bulk and expansion viscosities of an incompressible fluid containing spherical air bubbles and thus extend the corresponding results of Taylor in which pair interactions were neglected.}, number={11}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={TORQUATO, S and LADO, F and SMITH, PA}, year={1987}, month={Jun}, pages={6388–6392} }
 @article{sen_lado_torquato_1987, title={BULK PROPERTIES OF COMPOSITE MEDIA .1. SIMPLIFICATION OF BOUNDS ON THE SHEAR MODULUS OF SUSPENSIONS OF IMPENETRABLE SPHERES}, volume={62}, ISSN={["0021-8979"]}, DOI={10.1063/1.339273}, abstractNote={We study third-order upper and lower bounds on the shear modulus of a model composite made up of equisized, impenetrable spherical inclusions randomly distributed throughout a matrix phase. We determine greatly simplified expressions for the two key multidimensional cluster integrals (involving the three-point distribution function for one of the phases) arising in these bounds. These expressions are obtained by expanding the orientation-dependent terms in the integrand in spherical harmonics and employing the orthogonality property of this basis set. The resulting simplified integrals are in a form that makes them much easier to compute. The approach described here is quite general in the sense that it has application in cases where the spheres are permeable to one another (models of consolidated media such as sandstones and sintered materials) and to the determination of other bulk properties, such as the bulk modulus, thermal/electrical conductivity, and fluid permeability.}, number={9}, journal={JOURNAL OF APPLIED PHYSICS}, author={SEN, AK and LADO, F and TORQUATO, S}, year={1987}, month={Nov}, pages={3503–3513} }
 @article{sen_lado_torquato_1987, title={BULK PROPERTIES OF COMPOSITE MEDIA .2. EVALUATION OF BOUNDS ON THE SHEAR MODULUS OF SUSPENSIONS OF IMPENETRABLE SPHERES}, volume={62}, ISSN={["0021-8979"]}, DOI={10.1063/1.339130}, abstractNote={We study third‐order upper and lower bounds on the shear modulus of a model composite made up of equisized, impenetrable spherical inclusions randomly distributed throughout a matrix phase. We determine greatly simplified expressions for the two key multidimensional cluster integrals (involving the three‐point distribution function for one of the phases) arising in these bounds. These expressions are obtained by expanding the orientation‐dependent terms in the integrand in spherical harmonics and employing the orthogonality property of this basis set. The resulting simplified integrals are in a form that makes them much easier to compute. The approach described here is quite general in the sense that it has application in cases where the spheres are permeable to one another (models of consolidated media such as sandstones and sintered materials) and to the determination of other bulk properties, such as the bulk modulus, thermal/electrical conductivity, and fluid permeability.}, number={10}, journal={JOURNAL OF APPLIED PHYSICS}, author={SEN, AK and LADO, F and TORQUATO, S}, year={1987}, month={Nov}, pages={4135–4141} }
 @article{lado_dufty_1987, title={CHARGE-DISTRIBUTION IN PLASMAS WITH FIELD CONSTRAINT}, volume={36}, ISSN={["1050-2947"]}, DOI={10.1103/PhysRevA.36.2333}, abstractNote={The charge distribution around an atom in a strongly coupled plasma is calculated for equilibrium states constrained to produce a specified electric field at the atom. It is shown that recently developed methods for electric microfield distributions can be applied directly to calculation of the charge distribution functions as well. Two such methods are considered: effective-field independent-particle models and integral equations with complex potential.}, number={5}, journal={PHYSICAL REVIEW A}, author={LADO, F and DUFTY, JW}, year={1987}, month={Sep}, pages={2333–2337} }
 @article{enciso_lado_lombardero_abascal_lago_1987, title={EXTENSION OF THE OPTIMIZED RHNC EQUATION TO MULTICOMPONENT LIQUIDS}, volume={87}, ISSN={["1089-7690"]}, DOI={10.1063/1.453153}, abstractNote={We have extended the optimized reference‐hypernetted chain formalism to multicomponent liquids. The reference system is constructed from a mixed hard spheres fluid with additive diameters whose structural and thermodynamic properties have been conveniently parametrized. The theory is applied to binary liquid mixtures interacting through a repulsive Lennard‐Jones potential as well as the complete Lennard‐Jones potential; calculated results are in excellent agreement with those of numerical simulations.}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={ENCISO, E and LADO, F and LOMBARDERO, M and ABASCAL, JLF and LAGO, S}, year={1987}, month={Aug}, pages={2249–2256} }
 @inbook{lado_1987, title={Electric microfield distributions in strongly coupled plasmas from integral equation solutions}, ISBN={0306425815}, booktitle={Strongly coupled plasma physics}, publisher={New York: Plenum}, author={Lado, F.}, editor={Rogers, F. J. and DeWitt, H. E.Editors}, year={1987} }
 @article{lado_1987, title={GENERALIZED BRIDGE FUNCTIONS FOR THE REFERENCE HYPERNETTED-CHAIN EQUATION - CALCULATION OF THE ELECTRIC MICROFIELD DISTRIBUTION IN A PLASMA}, volume={36}, ISSN={["1050-2947"]}, DOI={10.1103/PhysRevA.36.313}, abstractNote={The analytic forms of the mean-spherical-model solutions for potentials with spherical-harmonics expansions can be used to model the generalized bridge functions in the reference hypernetted-chain integral equation to much greater effect than the original solutions. The method is applied to the calculation of the electric microfield distribution in a plasma, shown by Iglesias [Phys. Rev. A 27, 2705 (1983)] to be equivalent to finding the structure of a ``fluid'' whose angle-dependent potential has both real and imaginary parts. The results are in excellent agreement with simulation data.}, number={1}, journal={PHYSICAL REVIEW A}, author={LADO, F}, year={1987}, month={Jul}, pages={313–317} }
 @article{lado_1986, title={DUMBBELL - A PROGRAM TO CALCULATE THE STRUCTURE AND THERMODYNAMICS OF A CLASSICAL FLUID OF HARD, HOMONUCLEAR DIATOMIC-MOLECULES}, volume={39}, ISSN={["0010-4655"]}, DOI={10.1016/0010-4655(86)90168-2}, abstractNote={HNCR is a program to determine the structure and thermodynamics of the primitive model of electrolytes, i.e. binary mixtures of charged hard spheres with arbitrary sizes and charges. This is achieved by solving the hypernetted chain equation by means of a hybrid Newton-Raphson procedure. The algorithm used is both fast and stable, and it is particularly useful for calculations involving a wide range of temperatures or concentrations for a given system.}, number={1}, journal={COMPUTER PHYSICS COMMUNICATIONS}, author={LADO, F}, year={1986}, month={Jan}, pages={133–140} }
 @article{lado_torquato_1986, title={EFFECTIVE PROPERTIES OF 2-PHASE DISORDERED COMPOSITE MEDIA .1. SIMPLIFICATION OF BOUNDS ON THE CONDUCTIVITY AND BULK MODULUS OF DISPERSIONS OF IMPENETRABLE SPHERES}, volume={33}, ISSN={["1098-0121"]}, DOI={10.1103/physrevb.33.3370}, abstractNote={We consider the problem of evaluating upper and lower bounds on the effective conductivity and bulk modulus derived, respectively, by Beran and by Beran and Molyneux, for the model of impen- etrable spherical inclusions randomly distributed throughout a matrix. The key multidimensional cluster integral is simplified by expanding the appropriate terms of its integrand in spherical harmonics and employing the orthogonality properties of this basis set. The resulting simplified integrals are in a form that makes them easier to compute. The approach described here can be readily and systematically extended to cases in which the inclusions are permeable to one another and to the determination of other bulk properties of composite media, such as the effective shear modulus.}, number={5}, journal={PHYSICAL REVIEW B}, author={LADO, F and TORQUATO, S}, year={1986}, month={Mar}, pages={3370–3378} }
 @article{torquato_lado_1986, title={EFFECTIVE PROPERTIES OF 2-PHASE DISORDERED COMPOSITE MEDIA .2. EVALUATION OF BOUNDS ON THE CONDUCTIVITY AND BULK MODULUS OF DISPERSIONS OF IMPENETRABLE SPHERES}, volume={33}, ISSN={["1098-0121"]}, DOI={10.1103/physrevb.33.6428}, abstractNote={We evaluate third-order bounds on the effective conductivity ${\ensuremath{\sigma}}_{e}$ and effective bulk modulus ${K}_{e}$ of a random dispersion of equal-sized impenetrable spheres in a matrix up to sphere volume fractions near the random close-packing value. The third-order bounds, which incorporate an integral ${\ensuremath{\zeta}}_{2}$ that depends upon the three-point probability function of the two-phase medium, are shown to significantly improve upon second-order Hashin-Shtrikman bounds, which do not utilize this information, for a wide range of phase property values and volume fractions. The physical significance of the microstructural parameter ${\ensuremath{\zeta}}_{2}$ for general microstructures is briefly discussed. The third-order bounds on ${\ensuremath{\sigma}}_{e}$ and ${K}_{e}$ are found to be sharp enough to yield good estimates of the bulk properties for a wide range of sphere volume fractions, even when the phase property values differ by as much as two orders of magnitude. Moreover, when the spheres are highly conducting or highly rigid relative to the matrix, the third-order lower bound on the respective effective property provides a useful estimate of it for a wide range of sphere volume fractions.}, number={9}, journal={PHYSICAL REVIEW B}, author={TORQUATO, S and LADO, F}, year={1986}, month={May}, pages={6428–6435} }
 @article{lado_1986, title={EXACT SOLUTION OF THE MEAN SPHERICAL MODEL FOR THE ELECTRIC MICROFIELD DISTRIBUTION IN A PLASMA}, volume={34}, ISSN={["1050-2947"]}, DOI={10.1103/PhysRevA.34.4131}, abstractNote={Iglesias [Phys. Rev. A 27, 2705 (1983)] has reformulated the problem of calculating the electric-microfield distribution in a plasma so that it is equivalent to finding the pair-distribution function of a fluid interacting through a complex potential. We solve the mean spherical model for such a fluid analytically and find that the microfield distribution so obtained is Gaussian with exact second moment.}, number={5}, journal={PHYSICAL REVIEW A}, author={LADO, F}, year={1986}, month={Nov}, pages={4131–4135} }
 @article{lado_1986, title={PERTURBATION APPROACH TO THE COMPUTER-SIMULATION OF DIPOLAR FLUIDS}, volume={85}, ISSN={["0021-9606"]}, DOI={10.1063/1.451052}, abstractNote={The long range nature of the dipolar potential φ has made computer simulation of molecules with electric dipoles highly troublesome. We propose for such calculations a generalization of the Ceperley–Chester procedure for Coulomb fluids [Phys. Rev. A 15, 755 (1977)], separating φ into short range and long range parts, φSR and φLR. The reference system with φSR interaction can be studied using standard simulation methods for truly short range potentials. The corrections for φLR are then incorporated through solution of the reference‐hypernetted chain equation. An illustrative calculation shows the correction procedure to be computationally reliable.}, number={5}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1986}, month={Sep}, pages={2913–2915} }
 @article{lado_lombardero_enciso_lago_abascal_1986, title={STRUCTURE AND THERMODYNAMICS OF THE DIPOLAR HARD-SPHERE FLUID FROM THE REFERENCE-HYPERNETTED CHAIN EQUATION WITH MINIMIZED FREE-ENERGY}, volume={85}, ISSN={["0021-9606"]}, DOI={10.1063/1.451000}, abstractNote={The reference‐hypernetted chain equation, generalized to molecular fluids, is optimized by choosing the reference system so as to minimize the free energy. This procedure, which assures a significant improvement in the internal thermodynamic consistency of the theory, is here applied to a fluid of dipolar hard spheres, using both the complete dipolar potential and one with a reaction field (RF) truncation. We confirm that a recent reformulation of the relation between the dielectric constant e and the mean square dipole moment for the RF geometry indeed brings e for the truncated potential into reasonably good agreement with the infinite‐range values, but that the important correlation functions nevertheless differ qualitatively in their long‐range behavior. The method of solving the molecular integral equation, developed earlier, can be applied to other multipolar potentials, or alternatively, to molecules with distributed point charges.}, number={5}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F and LOMBARDERO, M and ENCISO, E and LAGO, S and ABASCAL, JLF}, year={1986}, month={Sep}, pages={2916–2921} }
 @article{torquato_lado_1985, title={CHARACTERIZATION OF THE MICROSTRUCTURE OF DISTRIBUTIONS OF RIGID RODS AND DISKS IN A MATRIX}, volume={18}, ISSN={["0305-4470"]}, DOI={10.1088/0305-4470/18/1/025}, abstractNote={The microstructure of two-phase disordered media can be characterised in terms of a set of n-point matrix probability functions S, which give the probability of finding n points all in the matrix phase. We obtain, for the first time, an exact analytical expression for S, for a distribution of equi-sized rigid rods in a matrix at any density and for all values of its argument. We evaluate, also for the first time, Sz for a distribution of equi-sized rigid discs in a matrix, for a wide range of densities. Using these results for S, and rigorous upper and lower bounds on S3, one may obtain bounds on S, for distributions of rigid rods and discs. The one- and two-dimensional results obtained here are compared to the three-dimensional results of Torquato and Stell at certain particle volume fractions.}, number={1}, journal={JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL}, author={TORQUATO, S and LADO, F}, year={1985}, pages={141–148} }
 @article{lado_1985, title={TEST OF A SIMPLE ANALYTIC MODEL FOR FLUIDS OF HARD LINEAR-MOLECULES}, volume={54}, ISSN={["0026-8976"]}, DOI={10.1080/00268978500100311}, abstractNote={Pynn has proposed (1974, J. chem. Phys., 60, 4579) a simple, empirical generalization for fluids of hard linear molecules of the Percus-Yevick direct correlation function for hard spheres. We make a detailed numerical study of this analytic model for hard dumbells, including comparisons with the true Percus-Yevick results, and find that it is surprisingly effective.}, number={2}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1985}, pages={407–413} }
 @article{lado_1984, title={CHOOSING THE REFERENCE SYSTEM FOR LIQUID-STATE PERTURBATION-THEORY}, volume={52}, ISSN={["1362-3028"]}, DOI={10.1080/00268978400101621}, abstractNote={Minimization of an approximate free energy functional yields the Andersen-Weeks-Chandler approximation y(r) ≡ g(r) exp [βφ(r)] ≈ yd(r) along with a new criterion for choosing the reference hard sphere diameter d. The new prescription yields thermodynamic consistency and improved numerical results.}, number={4}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1984}, pages={871–876} }
 @article{lado_1984, title={THERMODYNAMIC CONSISTENCY CONDITIONS FOR THE REFERENCE-HYPERNETTED CHAIN EQUATION WITH ARBITRARY MOLECULAR-POTENTIAL}, volume={81}, ISSN={["0021-9606"]}, DOI={10.1063/1.447390}, abstractNote={The free energy functional that characterizes the reference‐hypernetted chain equation for molecular fluids is variationally minimized, leading to rules for the choice of reference system parameters that guarantee a significant improvement in internal thermodynamic consistency. This work generalizes a successful procedure developed recently for simple fluids.}, number={10}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1984}, pages={4592–4593} }
 @article{lado_1984, title={THERMODYNAMICALLY CONSISTENT PERTURBATION-THEORY FOR MOLECULAR FLUIDS}, volume={53}, ISSN={["1362-3028"]}, DOI={10.1080/00268978400102361}, abstractNote={New conditions for the reference system in a generalized Andersen-Weeks-Chandler approximation y(12) = g(12) exp [βφ(12)] ≈ y 0(12) are derived which minimize an approximate free energy functional and lead to improved internal thermodynamic consistency for molecular fluids.}, number={2}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1984}, pages={363–368} }
 @article{lado_foiles_ashcroft_1983, title={SOLUTIONS OF THE REFERENCE HYPERNETTED-CHAIN EQUATION WITH MINIMIZED FREE-ENERGY}, volume={28}, ISSN={["1094-1622"]}, DOI={10.1103/PhysRevA.28.2374}, abstractNote={We use the Rosenfeld-Ashcroft procedure of modeling the bridge function in the reference---hypernetted-chain integral equation with its hard-sphere values, and choose the sphere diameter so that the free energy of the system is minimized. The resulting integral equation is solved for both the long-range Coulomb potential and the short-range Lennard-Jones potential. The results are in excellent agreement with Monte Carlo data for the thermodynamics and structure of both systems. The method provides an entirely first-principles approach to the theory of the structure and thermodynamics of simple classical liquids.}, number={4}, journal={PHYSICAL REVIEW A}, author={LADO, F and FOILES, SM and ASHCROFT, NW}, year={1983}, pages={2374–2379} }
 @article{lado_1982, title={A LOCAL THERMODYNAMIC CRITERION FOR THE REFERENCE-HYPERNETTED CHAIN EQUATION}, volume={89}, ISSN={["0375-9601"]}, DOI={10.1016/0375-9601(82)90207-9}, abstractNote={Rosenfeld and Ashcroft have demonstrated that the function Bor, contained in the closure of the RHNC equation, can be adapted from the hard sphere model to produce excellent results for any potential. We propose here a local thermodynamic criterion for the best Bor based on minimizing the free energy.}, number={4}, journal={PHYSICS LETTERS A}, author={LADO, F}, year={1982}, pages={196–198} }
 @article{lado_1982, title={INTEGRAL-EQUATIONS FOR FLUIDS OF LINEAR-MOLECULES .1. GENERAL FORMULATION}, volume={47}, ISSN={["0026-8976"]}, DOI={10.1080/00268978200100202}, abstractNote={A general procedure is described that puts the practice of integral equation theory for molecular fluids on a par with that of simple fluids: any integral equation approximation can be solved for any intermolecular potential with no additional approximations beyond those inherent in numerical analysis. The essential elements are expansions in spherical harmonics and numerical evaluation of the spherical harmonic coefficients of the pair distribution function. An explicit formula is derived giving the Helmholtz free energy from the computed coefficients.}, number={2}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1982}, pages={283–298} }
 @article{lado_1982, title={INTEGRAL-EQUATIONS FOR FLUIDS OF LINEAR-MOLECULES .2. HARD DUMBBELL SOLUTIONS}, volume={47}, ISSN={["0026-8976"]}, DOI={10.1080/00268978200100212}, abstractNote={The reference-hypernetted chain integral equation, incorporating a spherically symmetric approximation for the bridge function B 0(12), has been numerically solved for a fluid of hard dumbells over an extended set of densities and elongations. Comparison with Monte Carlo data shows that the spherically symmetric B 0(12) is inadequate only when a large density is combined with a large elongation.}, number={2}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1982}, pages={299–311} }
 @article{lado_1982, title={INTEGRAL-EQUATIONS FOR FLUIDS OF LINEAR-MOLECULES .3. ORIENTATIONAL ORDERING}, volume={47}, ISSN={["0026-8976"]}, DOI={10.1080/00268978200100222}, abstractNote={The connection between the orientation correlation function, Kirkwood parameters, and spherical harmonic coefficients of the pair distribution function is obtained for classical fluids of linear molecules. The general results are illustrated with computed values from a recent integral equation solution for a fluid of hard dumbells.}, number={2}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1982}, pages={313–317} }
 @article{lado_1981, title={SOME TOPICS IN THE MOLECULAR-DYNAMICS ENSEMBLE}, volume={75}, ISSN={["0021-9606"]}, DOI={10.1063/1.441948}, abstractNote={The molecular dynamics method generates averages in an ensemble with constant particle number, volume, energy, and total momentum. For this ensemble, we obtain the exact ideal gas partition function and momentum distribution function, show that a ’’correction’’ applied in the past to equation‐of‐state data of hard core particles is not needed, and rederive a known relationship between potential energy fluctuations and the heat capacity.}, number={11}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1981}, pages={5461–5463} }
 @article{lado_1978, title={HYPERNETTED-CHAIN SOLUTIONS FOR 2-DIMENSIONAL CLASSICAL ELECTRON-GAS}, volume={17}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.17.2827}, abstractNote={The hypernetted-chain integral equation is solved numerically to yield the pair correlation function, equation of state, and free energy of a two-dimensional classical electron gas, for values of $\ensuremath{\Gamma}\ensuremath{\equiv}\frac{{(\ensuremath{\pi}n)}^{\frac{1}{2}}{e}^{2}}{{k}_{B}T}$ up to 100. The onset of short-range order in the gas is found to occur for $2.8l\ensuremath{\Gamma}l2.9$. In general, the results are qualitatively similar to those of the three-dimensional electron gas.}, number={7}, journal={PHYSICAL REVIEW B}, author={LADO, F}, year={1978}, pages={2827–2832} }
 @article{lado_1976, title={CHARGED HARD SPHERES IN A UNIFORM NEUTRALIZING BACKGROUND USING MIXED INTEGRAL-EQUATIONS}, volume={31}, ISSN={["0026-8976"]}, DOI={10.1080/00268977600100851}, abstractNote={The structure and thermodynamic properties of a collection of charged hard spheres immersed in a uniform neutralizing background are studied using ‘mixed’ integral equations, wherein the Percus-Yevick approximation is used with the hard-sphere part of the potential and the hypernetted-chain approximation for the correction due to the Coulomb tail. Numerical solutions are presented along a particular isotherm and a comparison is made with the results of the Mean Spherical Model for the same system.}, number={4}, journal={MOLECULAR PHYSICS}, author={LADO, F}, year={1976}, pages={1117–1127} }
 @article{lado_1974, title={CALCULATION OF A CORRECTED PAIR DISTRIBUTION FUNCTION}, volume={60}, ISSN={["0021-9606"]}, DOI={10.1063/1.1681253}, abstractNote={First Page}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1974}, pages={1686–1687} }
 @article{parker_lado_1974, title={CALCULATION OF NMR LINE-SHAPES IN CALCIUM-FLUORIDE FROM MODIFIED MOMENT EXPANSIONS}, volume={9}, ISSN={["0163-1829"]}, DOI={10.1103/physrevb.9.22}, abstractNote={Theoretical second, fourth, sixth, and eighth moments of nuclear-magnetic-resonance absorption lines in calcium fluoride are used to examine the convergence of two different modified moment expansion for free-induction-decay (fid) curves. These expansions provide a systematic method of obtaining corrections to two initial approximations to a line shape which are obtained from either the local-field model, which gives a Gaussian fid curve, or the Abragam function. In the former case one obtains the Fourier transform of the Gram-Charlier expansion and in the latter case a Neumann expansion. These expansions may also be applied to the memory function, a local-field correlation function, rather than the fid function since, in general, the functional form of a memory function is insensitive to the form of a line shape and, in particular, these two curves are similar in shape for dipolar-broadened resonance lines. In analyzing the results of these expansions we are led to formulate a condition for oscillations in an fid curve. This condition is that local-field correlations persist for a time ${T}_{2}^{**}$ which is at least of the order of the mean beat period ${M}_{2}^{\ensuremath{-}\frac{1}{2}}$. Here ${M}_{2}$ is the second moment of the resonance line and ${T}_{2}^{**}$ is the relaxation time of the memory function. Also, a new trial function is proposed for Ca${\mathrm{F}}_{2}$ fid curves which gives the proper behavior at both long and short times.}, number={1}, journal={PHYSICAL REVIEW B}, author={PARKER, GW and LADO, F}, year={1974}, pages={22–28} }
 @article{parker_lado_1973, title={CALCULATION OF NMR LINE SHAPES USING MEMORY-FUNCTION APPROACH}, volume={8}, ISSN={["0163-1829"]}, DOI={10.1103/physrevb.8.3081}, abstractNote={The formal solution of the line-shape problem in terms of a memory function has been used to illustrate the calculation of line shapes characteristic of both liquids and solids. A memory function is associated with a corresponding free-induction-decay (fid) curve and it is related to the behavior of a local-field correlation function. Its relaxation time ${T}_{2}^{**}$ varies from a relatively large value in solids ${T}_{2}^{**}\ensuremath{\approx}{M}_{2}^{\ensuremath{-}\frac{1}{2}}$, to a very short value in liquids ${T}_{2}^{**}\ensuremath{\ll}{M}_{2}^{\ensuremath{-}\frac{1}{2}}$, where ${M}_{2}=〈\ensuremath{\Delta}{\ensuremath{\omega}}^{2}〉$ is the second moment of the absorption line. In spite of this wide range of decay times the functional form of a memory function remains insensitive to the form of a line shape. This insensitivity may be exploited in the calculation of line shapes. The method requires a knowledge of the qualitative form of a line shape and the first few of its moments and is a compromise between a qualitative approach and a full miscroscopic calculation of the relevant spin autocorrelaton function. Examples discussed include pair line shapes in solids, line shapes during motional narrowing, exchange-narrowed line shapes in paramagnetic Mn${\mathrm{F}}_{2}$, and fid curves in Ca${\mathrm{F}}_{2}$.}, number={7}, journal={PHYSICAL REVIEW B}, author={PARKER, GW and LADO, F}, year={1973}, pages={3081–3092} }
 @article{lado_1973, title={PERTURBATION CORRECTION FOR FREE-ENERGY AND STRUCTURE OF SIMPLE FLUID MIXTURES}, volume={59}, ISSN={["1089-7690"]}, DOI={10.1063/1.1680695}, abstractNote={Adapting an analysis due to Morita and Hiroike and Green which led to the hypernetted‐chain (HNC) integral equation, we obtain an expression for the difference in free energy between a perturbed mixture with potentials φα β = φα β(0) + φα β(1) and a reference mixture with potentials φα β(0) a result which is rendered computable by an HNC‐type approximation. No further approximations are required to compute the corrected pair distribution functions of the perturbed mixture, but a proposed second approximation yields a particularly simple solution. This work generalizes earlier results on single‐component fluids.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1973}, pages={4830–4835} }
 @article{lado_1973, title={PERTURBATION CORRECTION FOR FREE-ENERGY AND STRUCTURE OF SIMPLE FLUIDS}, volume={8}, ISSN={["1094-1622"]}, DOI={10.1103/PhysRevA.8.2548}, abstractNote={Separation of an arbitrary potential $\ensuremath{\phi}$ into a short-range, repulsive part ${\ensuremath{\phi}}_{0}$ and a weak correction ${\ensuremath{\phi}}_{1}$ affords the possibility of describing the $\ensuremath{\phi}$-system properties as corrections to the assumed-known ${\ensuremath{\phi}}_{0}$ reference system. We derive here an expression for such a correction of the classical Helmholtz free energy that is the analog of a result familiar from the development of the hypernetted-chain integral equation. Other corrections are obtained therefrom, including a corrected pair-distribution function proposed earlier. All results are easily adapted for numerical calculation.}, number={5}, journal={PHYSICAL REVIEW A}, author={LADO, F}, year={1973}, pages={2548–2552} }
 @article{hassan_lado_1972, title={DIFFUSIVE AND COLLECTIVE MOTION IN CLASSICAL FLUIDS}, volume={57}, ISSN={["1089-7690"]}, DOI={10.1063/1.1678697}, abstractNote={A ``perturbation'' technique previously developed is used to generate a systematic sequence of approximate relations between the coherent and incoherent scattering functions of classical fluids measured by inelastic neutron scattering. This sequence, recently obtained independently by Kim and Nelkin, has as its first member the Vineyard convolution approximation, while the second member is Kerr's generalization of this result. We show that the third member leads to a relationship between diffusion and viscosity coefficients of a form previously obtained by very different theories.}, number={7}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={HASSAN, M and LADO, F}, year={1972}, pages={3003-+} }
 @article{lado_chen_1972, title={Extended pressure-consistent equation for simple fluids}, volume={3}, journal={Physics and Chemistry of Liquids}, author={Lado, F. and Chen, S. H.}, year={1972}, pages={79} }
 @article{lado_1972, title={NUMERICAL CALCULATION OF DENSITY AUTOCORRELATION FUNCTION FOR LIQUID ARGON}, volume={5}, DOI={10.1103/PhysRevA.5.2238}, abstractNote={Numerical calculations of the dynamic scattering function $S(\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}, \ensuremath{\omega})$, the intermediate scattering function, and the van Hove distribution function $\mathrm{G}(\stackrel{\ensuremath{\rightarrow}}{\mathcal{r}}, t)$, based on an approximate expression for $S(\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}, \ensuremath{\omega})$ proposed in an earlier paper, are presented. The liquid structure factor $S(\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}})$ and first two even moments of $S(\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}, \ensuremath{\omega})$, which are needed as input, are obtained by means of the Percus-Yevick equation with a Lennard-Jones potential, making the calculation entirely self-contained. The calculation is applied to the liquid-argon case studied through molecular dynamics by Rahman; comparisons with these results and those of experiment show good qualitative agreement. A brief description of the numerical procedure is included.}, number={5}, journal={PHYSICAL REVIEW A}, author={LADO, F}, year={1972}, pages={2238-&} }
 @article{lado_memory_parker_1971, title={General approach to the lineshape problem in nuclear magnetic resonance}, volume={4}, journal={Physical Review. B, Condensed Matter and Materials Physics}, author={Lado, F. and Memory, J. D. and Parker, G. W.}, year={1971}, pages={1406–1422} }
 @article{wood_lado_1971, title={MONTE-CARLO CALCULATION OF NORMAL AND ABNORMAL DIFFUSION IN EHRENFESTS WIND-TREE MODEL}, volume={7}, ISSN={["0021-9991"]}, DOI={10.1016/0021-9991(71)90109-4}, abstractNote={Numerical machine calculations combining the Monte Carlo and molecular dynamics methods are used to study the diffusion behavior in the two versions of Ehrenfest's wind-tree model recently studied by Hauge and Cohen. The mean-square displacement <Δr2> is found to be the most suitable variable for precise calculation, and its behavior as a function of time tends to confirm the findings of Hauge and Cohen: Namely, when the oriented square “trees” are allowed to overlap one another, the diffusion is “abnormal”, in that <Δr2> increases less rapidly than linearly in the time, so that the usual diffusion constant vanishes. When the oriented square “trees” are hard, i.e., non-overlapping, the diffusion appears to be normal.}, number={3}, journal={JOURNAL OF COMPUTATIONAL PHYSICS}, author={WOOD, WW and LADO, F}, year={1971}, pages={528-&} }
 @article{lado_1971, title={NUMERICAL FOURIER TRANSFORMS IN ONE, 2, AND 3 DIMENSIONS FOR LIQUID STATE CALCULATIONS}, volume={8}, ISSN={["0021-9991"]}, DOI={10.1016/0021-9991(71)90021-0}, abstractNote={When a Fourier transform (FT) is to be numerically computed and subsequently numerically inverted, perhaps repetitively, it is desirable that the algorithm used to accomplish this should maintain the orthogonal nature of the Fourier expansion. Algorithms with this property are derived here for the FT of central functions in one, two, and three dimensions. These rules for mechanical quadrature are similar to the trapezoidal rule, but with intervals determined by the zeros of the orthogonal basis functions. A numerical test using Gaussians shows a high accuracy in the computed transforms. The procedure can be extended to other Fourier-Bessel transforms.}, number={3}, journal={JOURNAL OF COMPUTATIONAL PHYSICS}, author={LADO, F}, year={1971}, pages={417-&} }
 @article{lado_1970, title={Density autocorrelation function in a classical fluid from initial correlations}, volume={2}, DOI={10.1103/PhysRevA.2.1467}, abstractNote={A complete set of time-independent orthogonal phase functions ${{\ensuremath{\Psi}}_{s}}$, $s=0,1,2,\dots{}$, is generated via the Schmidt process and used to represent the Fourier coefficient ${R}_{\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}(t)$ of the time-dependent microscopic density function. The projection of ${R}_{\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}(t)$ on ${\ensuremath{\Psi}}_{0}$ is essentially the density autocorrelation function. The equation of motion of the coefficients of this expansion is found and formally solved to yield the Laplace-Fourier transform of the density autocorrelation function as a ratio of infinite determinants, closely related to Mori's continued-fraction expansion. A non-Markovian memory function is then readily defined in the same terms. These exact results are illustrated by explicit calculations for the ideal gas. Finally, a perturbation expansion of the memory function is developed, leading to practical approximations.}, journal={Physical Review. A}, author={Lado, Fred}, year={1970}, pages={1467} }
 @article{lado_1970, title={Direct correlation function in space and time}, volume={13}, journal={Physics of Fluids (New York, N.Y.)}, author={Lado, F.}, year={1970}, pages={1396} }
 @article{lado_1968, title={EQUATION OF STATE OF HARD-DISK FLUID FROM APPROXIMATE INTEGRAL EQUATIONS}, volume={49}, ISSN={["1089-7690"]}, DOI={10.1063/1.1670553}, abstractNote={The Percus–Yevick, hypernetted‐chain, and “pressure‐consistent' integral equations have been solved, using numerical Hankel transforms, for a fluid of two‐dimensional hard cores. The thermodynamic quantities obtained from these solutions are presented and compared among themselves and with the results of other theories; a comparison of computed pair distribution functions g with a Monte Carlo g is also presented. The Percus–Yevick equation is found to give the best over‐all results.}, number={7}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1968}, pages={3092-+} }
 @article{lado_wood_1968, title={N DEPENDENCE IN MONTE CARLO STUDIES OF SQUARE-WELL SYSTEM}, volume={49}, ISSN={["0021-9606"]}, DOI={10.1063/1.1670754}, abstractNote={First Page}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F and WOOD, WW}, year={1968}, pages={4244-&} }
 @article{lado_1967, title={EFFECTIVE POTENTIAL DESCRIPTION OF QUANTUM IDEAL GASES}, volume={47}, ISSN={["0021-9606"]}, DOI={10.1063/1.1701804}, abstractNote={An attempt is made to describe the quantum ideal gases by means of a classical Boltzmann factor using an effective pair potential. We find the n‐body distribution function for ideal gases of spin 0 and use the n=2,3 cases, generalized for spin s, with the Born—Green hierarchal relation to obtain an integrodifferential equation for the effective potential. Several numerical solutions for both the Bose—Einstein and Fermi—Dirac ideal gases are presented.}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1967}, pages={5369-&} }
 @article{lado_1967, title={PRESSURE-CONSISTENT INTEGRAL EQUATION FOR CLASSICAL FLUIDS - HARD-SPHERE SOLUTIONS}, volume={47}, ISSN={["1089-7690"]}, DOI={10.1063/1.1701707}, abstractNote={An approximate integral equation for the pair correlation function of a classical fluid, proposed previously, has been solved numerically for the hard‐sphere potential. The equation contains a parameter which is chosen so as to yield consistency between the virial and compressibility equations of state. The computed thermodynamic quantities are compared with those from the Percus—Yevick (PY) and hypernetted‐chain (HNC) integral equations, and with the Ree—Hoover Pade P(3, 3) approximant. Further comparisons are made with a Monte Carlo solution at a density ρσ3=0.8. The pressure‐consistent results are found to improve upon the PY and HNC equations.}, number={11}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={LADO, F}, year={1967}, pages={4828-+} }
 @article{carley_lado_1965, title={APPROXIMATE METHODS FOR OBTAINING RADIAL DISTRIBUTION FUNCTIONS OF FLUIDS}, volume={137}, ISSN={["0031-899X"]}, DOI={10.1103/PhysRev.137.A42}, abstractNote={Radial distribution functions for fluid particle interactions with pairwise radial forces approximated for three potential models}, number={1A}, journal={PHYSICAL REVIEW}, author={CARLEY, DD and LADO, F}, year={1965}, pages={A42-+} }
 @article{lado_1964, title={Perturbation correction to the radial distribution function}, volume={135}, DOI={10.1103/physrev.135.a1013}, abstractNote={Radial distribution function change due to small long-range interaction imposition on short range potential}, number={4A}, journal={Physical Review}, author={Lado, Fred}, year={1964}, pages={A1013–1017} }