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Register a new userScaled Particle Theory for Hard Sphere Pairs. II. Numerical Analysis
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We use the extension of scaled particle theory (ESPT) presented in the accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to calculate numerically pair correlation function of the hard sphere fluid over the density range $0leq rhosigma^3leq 0.96$. Comparison with computer simulation results reveals that the new theory is able to capture accurately the fluids structure across the entire density range examined. The pressure predicted via the virial route is systematically lower than simulation results, while that obtained using the compressibility route is lower than simulation predictions for $rhosigma^3leq 0.67$ and higher than simulation predictions for $rhosigma^3geq 0.67$. Numerical predictions are also presented for the surface tension and Tolman length of the hard sphere fluid.
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We develop an extension of the original Reiss-Frisch-Lebowitz scaled particle theory that can serve as a predictive method for the hard sphere pair correlation function g(r). The reversible cavity creation work is analyzed both for a single spherical cavity of arbitrary size, as well as for a pair of identical such spherical cavities with variable center-to-center separation. These quantities lead directly to prediction of g(r). Smooth connection conditions have been identified between the small-cavity situation where the work can be exactly and completely expressed in terms of g(r), and the large-cavity regime where macroscopic properties become relevant. Closure conditions emerge which produce a nonlinear integral equation that must be satisfied by the pair correlation function. This integral equation has a structure which straightforwardly generates a solution that is a power series in density. The results of this series replicate the exact second and third virial coefficients for the hard sphere system via the contact value of the pair correlation function. The predicted fourth virial coefficient is approximately 0.6 percent lower than the known exact value. Detailed numerical analysis of the nonlinear integral equation has been deferred to the sequel (following paper)
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Extensions to kinetic theory and hydrodynamic models are proposed that account for the existence of multi-particle contacts. In the presence of multi-particle contacts (involving elastic, reversible, potential contact energy), dissipation of the translational (kinetic) energy is reduced and a class of different models lead to deviations from the classical inelastic hard sphere (IHS) homogeneous cooling state (HCS), as examined here. The theoretical results are found to be in perfect agreement with the numerical simulations.
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A novel stochastic fluid model is proposed with non-ideal structure factor consistent with compressibility, and adjustable transport coefficients. This Stochastic Hard Sphere Dynamics (SHSD) algorithm is a modification of the Direct Simulation Monte Carlo (DSMC) algorithm and has several computational advantages over event-driven hard-sphere molecular dynamics. Surprisingly, SHSD results in an equation of state and pair correlation function identical to that of a deterministic Hamiltonian system of penetrable spheres interacting with linear core pair potentials. The fluctuating hydrodynamic behavior of the SHSD fluid is verified for the Brownian motion of a nano-particle suspended in a compressible solvent.
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