# Grand canonical Monte Carlo and modified singlet integral equations for the density profile of a

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- The correlation functions of hard-sphere chain fluids: Comparison of the Wertheim integral equation theory with the Monte Carlo simulation. Chang, Jaeeon; Sandler, Stanley I. // Journal of Chemical Physics;1/1/1995, Vol. 102 Issue 1, p437
The correlation functions of homonuclear hard-sphere chain fluids are studied using the Wertheim integral equation theory for associating fluids and the Monte Carlo simulation method. The molecular model used in the simulations is the freely jointed hard-sphere chain with spheres that are...

- Adsorption of polar molecules at a wall: Monte Carlo simulations and integral equations. Russier, V.; Rosinberg, M. L.; Badiali, J. P.; Levesque, D.; Weis, J. J. // Journal of Chemical Physics;10/15/1987, Vol. 87 Issue 8, p5012
In this paper we investigate the influence of an angular-dependent adsorption potential on the structure of a dipolar hard sphere fluid in the vicinity of a hard wall. We report Monte Carlo (MC) simulation results for the density profile, the orientational structure, the polarization and the...

- Thermodynamic and structural properties of repulsive hard-core Yukawa fluid: Integral equation theory, perturbation theory and Monte Carlo simulations. Cochran, T. W.; Chiew, Y. C. // Journal of Chemical Physics;7/15/2004, Vol. 121 Issue 3, p1480
The thermodynamic and structural properties of purely repulsive hard-core Yukawa particles in the fluid state are determined through Monte Carlo simulation and modeled using perturbation theory and integral equation theory in the mean spherical approximation (MSA). Systems of particles with...

- Orientation-dependent integral equation theory for a two-dimensional model of water. Urbicˇ, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A. // Journal of Chemical Physics;3/22/2003, Vol. 118 Issue 12, p5516
We develop an integral equation theory that applies to strongly associating orientation-dependent liquids, such as water. In an earlier treatment, we developed a Wertheim integral equation theory (IET) that we tested against NPT Monte Carlo simulations of the two-dimensional Mercedes Benz model...

- Hard-sphere fluids inside spherical, hard pores. Grand canonical ensemble Monte Carlo calculations and integral equation approximations. Sloth, Peter // Journal of Chemical Physics;7/15/1990, Vol. 93 Issue 2, p1292
Density profiles and partition coefficients are obtained for hard-sphere fluids inside hard, spherical pores of different sizes by grand canonical ensemble Monte Carlo calculations. The Monte Carlo results are compared to the results obtained by application of different kinds of integral...

- Integral equation study of parallel hard spherocylinders. Caillol, J. M.; Weis, J. J. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7403
The hypernetted chain (HNC) and Percusâ€“Yevick (PY) integral equations are solved numerically for parallel hard spherocylinders of length-to-width ratios L/Ïƒ ranging from 0.5 to 5.0. The PY virial pressure is in excellent agreement with Monte Carlo data. The HNC equation gives evidence...

- Background and bridge functions for the homonuclear hard diatomic fluid. Lomba, E.; Lombardero, M.; Abascal, J. L. F. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7330
The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(Î²u) for a hard diatomic fluid. The â€˜â€˜seriesâ€™â€™ function S(12) is also computed from MC data by means of an integral equation procedure. Thus,...

- Local structures of fluid with discrete spherical potential: Theory and grand canonical ensemble Monte Carlo simulation. Zhou, Shiqi; Lajovic, A.; Jamnik, A. // Journal of Chemical Physics;9/28/2008, Vol. 129 Issue 12, p124503
Grand canonical Monte Carlo simulation and theoretical calculations based on Ornsteinâ€“Zernike (OZ) integral equation and third order+second order perturbation density functional theory (DFT) are performed to study a system of spherical particles interacting through a core-softened (CS)...

- Phase behavior of a symmetrical binary fluid mixture. Köfinger, Jürgen; Wilding, Nigel B.; Kahl, Gerhard // Journal of Chemical Physics;12/21/2006, Vol. 125 Issue 23, p234503
We have investigated the phase behavior of a symmetrical binary fluid mixture for the situation where the chemical potentials Î¼1 and Î¼2 of the two species differ. Attention is focused on the set of interparticle interaction strengths for which, when Î¼1=Î¼2, the phase diagram exhibits...