# Collapse of a ring polymer: Comparison of Monte Carlo and Born-Green-Yvon integral equation results

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The structure of telechelic polymers is investigated using off-lattice Monte Carlo simulations and the polymer reference interaction site model (PRISM) integral equation theory. The polymer molecules are modeled as tangent-sphere freely-jointed chains where all beads interact via a hard sphere...

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The Bornâ€“Greenâ€“Yvon approach is used to construct an integral equation for the siteâ€“site distribution functions describing the microscopic equilibrium structure of a fluid of flexible chain molecules. The multisite distribution functions appearing in this formally exact...

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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...

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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...

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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...

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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,...

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The structure of polymers confined between surfaces is studied using computer simulation and a density functional approach. The simple model system considers the polymer molecule as a pearl necklace of freely jointed hard spheres, having attractions among the beads, confined between attractive...