Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to, respectively larger than, that of the fluid particles. Recently, for the latter type of system a first order drying transition has been reported. Like before...

The shear viscosity and thermal conductivity coefficients of various liquids exhibit minima along certain trajectories on the phase diagram. These arise due to crossover between momentum energy transport mechanisms in gas-like liquid-like regimes. We demonstrate that magnitudes are quasi-universal appropriately reduced units, especially for coefficients. results presented support this observati...

In a recent paper [S. Khrapak, Molecules 25, 3498 (2020)], the longitudinal and transverse sound velocities of conventional Lennard–Jones system at liquid–solid coexistence were calculated. It was shown that remain almost invariant along boundary lines their magnitudes are comparable with those repulsive soft-sphere hard-sphere models fluid–solid phase transition. This implies attraction does n...

Deterministic optimization algorithms, that are combination of direct search methods and local search algorithms, are proposed for molecular conformation problems. We apply these methods to solve the Lennard-Jones atomic cluster problem. The deterministic optimization algorithms are embedded in a build-up scheme. At each stage, an atom is added to an optimized structure of a small cluster, and ...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...