We present a general algorithm for calculating the spatial variation of the shear viscosity and thermal conductivity through an equilibrium solid-liquid interface using the zero-flux version of the boundary fluctuation theory. In the case of an equilibrium interface between a high melting point Lennard-Jones solid and a low melting point Lennard-Jones liquid, we find that the transport coeffici...

We propose a parameter-free algorithm for the identification of nearest neighbors. The algorithm is very easy to use and has a number of advantages over existing algorithms to identify nearest-neighbors. This solid-angle based nearest-neighbor algorithm (SANN) attributes to each possible neighbor a solid angle and determines the cutoff radius by the requirement that the sum of the solid angles ...

Nonequilibrium molecular dynamics simulations are reported at different strain rates (gamma) and thermodynamic state points for a shearing atomic fluid interacting via a Lennard-Jones potential. Our simulations are performed at the Lennard-Jones triple point, a point midway between the triple point and the critical point, and a high point closer to the critical temperature. We find that, for th...

We present a new method for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. The proposed approach combines the Feynman-Hibbs effective potential method and a deconvolution scheme introduced by Weeks et al. The resulting equations of state and the chemical potentials as functions of pressure for each of the hydrogen isotope gases depend on a single set o...

We develop computational tools for spectral analysis of stochastic networks representing energy landscapes of atomic and molecular clusters. Physical meaning and some properties of eigenvalues, left and right eigenvectors, and eigencurrents are discussed. We propose an approach to compute a collection of eigenpairs and corresponding eigencurrents describing the most important relaxation process...

We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species interact via the Lennard-Jones (12-6) potential. The Lennard-Jones (9-3) potential describes interactions of solvent molecules with the substrate. We study the ...

A stochastic model of the revised Enskog equation is considered. A choice of the smearing function suggested by the work of Leegwater ([1]) is used to apply the model to the repulsive part of the Lennard-Jones potential and the inverse-power soft-sphere potential. The virial coefficients obtained from the equilibrium properties of the models are in excellent agreement with the known exact coeff...

The Enskog theory for the self-diffusion coefficient for fluids with continuous potentials, such as the Lennard-Jones, is developed. Starting from the Green–Kubo formula ~rather than the conventional kinetic equation! and introducing the similar assumptions upon which the Boltzmann equation is based, we derived a general expression for the memory kernel and the self-diffusion coefficient. The n...