The scaling between the excess entropy and transport coefficients of liquids is an interesting
property found by Rosenfeld in atomistic simulations. Later, Dzugutov proposed to estimate …

In this paper, molecular dynamics tensile simulations of an amorphous polyethylene/
graphene (PE/G) interface are carried out to investigate its adhesion strength. The effect of …

In this work the behavior of the main reactants (Li+, O 2) of the oxygen reduction reaction
(ORR) in acetonitrile solvent near the multi-layer graphene edge has been studied. It was …

The paper describes the first experience of practical deployment of the hybrid
supercomputer Desmos at the Joint Institute for High Temperatures of the Russian Academy …

The quantum nuclear effects are studied in water using the method of centroid molecular
dynamics (CMD). The aim is the calibration of CMD implementation in LAMMPS. The …

Carbon nanotubes (CNTs) have proved to be very promising fillers for polymer
nanocomposites. However, because of the lack of a detailed understanding of the principles …

The relationship between the local topology of molecular entanglements at the nanosized
scale and the mechanical properties at the macroscopic level is one of the open questions in …

Взаимосвязь между локальной топологией молекулярных зацеплений на
наноразмерных масштабах и механическими свойствами на макроскопическом уровне …