The pressure-induced frequency shift of the CH4 and N2 bands is interpreted by quantitatively attributing to attractive repulsive solvation mean-force variation using Lennard–Jones 6-12 potential perturbed hard-sphere fluid model.

A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as Lennard-Jones. The coarse-grained potential then is used to drive CG-MMC simulations of va...

A method is presented for determining the dynamic contact angle at the three-phase contact between a solid, a liquid, and a vapor under an applied force, using molecular simulation. The method is demonstrated using a Lennard-Jones fluid in contact with a cylindrical shell of the fcc Lennard-Jones solid. Advancing and receding contact angles and the contact angle hysteresis are reported for the ...

We report a phase switch Monte Carlo (PSMC) method study of the freezing line of the Lennard-Jones (LJ) fluid. Our work generalizes to soft potentials the original application of the method to hard-sphere freezing and builds on a previous PSMC study of the LJ system by Errington [J. Chem. Phys. 120, 3130 (2004)]. The latter work is extended by tracing a large section of the Lennard-Jones freezi...

We present vapor-liquid phase coexistence curves for binary fluid mixtures in a disordered porous solid. The porous material is modeled as a collection of randomly dispersed hard spheres. A variant of the Monte Carlo Gibbs ensemble method [J. K. Brennan and W. Dong, J. Chem. Phys. 116, 8948 (2002)] is used to simulate Lennard-Jones fluid mixtures at several porosities: 0.9, 0.95, and 0.975. Eff...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

by considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (spt)  based on the work of cavity formation and the interaction energy between molecules. at the critical temperature, the interfacial tension between coexi...