Computer simulation of liquids and liquid crystals

Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed.

[1]  D. Henderson,et al.  Integral equation study of additive two-component mixtures of hard spheres , 1996 .

[2]  D. Frenkel,et al.  Demixing in hard ellipsoid rod-plate mixtures , 1997 .

[3]  R. Eppenga,et al.  Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets , 1984 .

[4]  M. P. Allen,et al.  Structure of molecular liquids: closure relations for hard spheroids. , 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

[5]  L. Blum,et al.  Invariant Expansion for Two‐Body Correlations: Thermodynamic Functions, Scattering, and the Ornstein—Zernike Equation , 1972 .

[6]  D. Landau,et al.  Determining the density of states for classical statistical models: a random walk algorithm to produce a flat histogram. , 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

[7]  A. Malijevský,et al.  An accurate integral equation for molecular fluids. , 1991 .

[8]  Orientational order in binary mixtures of hard Gaussian overlap molecules. , 2003, The Journal of chemical physics.

[9]  L. Verlet.  Integral equations for classical fluids: I. The hard sphere case , 1980 .

[10]  G. Torrie,et al.  Monte Carlo calculation of y(r) for the hard-sphere fluid , 1977 .

[11]  A. Latz,et al.  Fluids of hard ellipsoids: Phase diagram including a nematic instability from Percus-Yevick theory. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[12]  G. Germano,et al.  The direct correlation function in nematic liquid crystals from computer simulation , 2002 .

[13]  William R. Smith,et al.  An accurate integral equation for molecular fluids: IV. Hard prolate spherocylinders , 1991 .

[14]  Michael P. Allen,et al.  Hard ellipsoid rod-plate mixtures: Onsager theory and computer simulations , 1996 .

[15]  Mason,et al.  Structure of molecular liquids. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[16]  I. R. Mcdonald,et al.  Theory of simple liquids , 1998 .

[17]  J. Henderson.  On the test particle approach to the statistical mechanics of fluids , 1983 .

[18]  G. Patey,et al.  The solution of the hypernetted chain and Percus–Yevick approximations for fluids of hard nonspherical particles. Results for hard ellipsoids of revolution , 1987 .

[19]  G. Patey,et al.  The solution of the hypernetted‐chain approximation for fluids of nonspherical particles. A general method with application to dipolar hard spheres , 1985 .

[20]  M. P. Allen,et al.  Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[21]  B. Widom,et al.  Some Topics in the Theory of Fluids , 1963 .

[22]  L. Degrève,et al.  THE DIRECT CORRELATION FUNCTIONS AND BRIDGE FUNCTIONS FOR HARD SPHERES NEAR A LARGE HARD SPHERE , 1994 .

[23]  A. Malijevský,et al.  An accurate integral equation for molecular fluids. V: Hard prolate ellipsoids of revolution , 1993 .

[24]  G. Patey,et al.  The solution of the hypernetted‐chain and Percus–Yevick approximations for fluids of hard spherocylinders , 1988 .

[25]  A. Haymet,et al.  Integral equation theory for charged liquids: Model 2–2 electrolytes and the bridge function , 1992 .