This review paper deals the history and development of various theories to predict the
diffusion in polymeric systems. The basis and application of various theories with the …

Clathrate hydrates reserved in the seabed are often dispersed in the pores of coarse-
grained sediments; hence, their formation typically occurs under nanoconfinement. Herein …

In this paper, we directly verify the methods of determining the free volumes proposed in the
literature. Using the computer simulations of the molecular dynamics for two quasi-real …

Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze,
and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains …

T r [e− β HAB− e− β HAB o] is performed in the coordinate representation, it does also
include contribution from the whole continuum, ie, resonances and collision pairs of …

In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-
Jones fluid based on extensive non-equilibrium molecular dynamics simulations results …

The article presents classical mechanics approach to thermodynamic properties of
molecules at high temperatures which is based on a specific realisation of the idea of …

We present an efficient computational procedure for the rapid prediction of the self-diffusivity
of gas molecules in nanoporous materials by a combination of the Knudsen model …

In patchy particle systems where there is a competition between the self-assembly of finite
clusters and liquid–vapor phase separation, re-entrant phase behavior can be observed …

A free volume theory was developed to account for the crossover of the chain length
dependence of the center-of-mass self-diffusion coefficient of linear polymers from …