Abstract
Abstract
Here we present a computational study of the thermodynamic and structural properties of bulk and confined (1,1,1,3,3-pentafuorobutane). The DREIDING force field model has been used in the method of molecular dynamics. In order to study the effect of confinement we have placed (1,1,1,3,3-pentauorobutane) molecules between two graphene walls. In order to study the influence of pore loading on system behavior we have simulated systems of the same size, but with a different number of (1,1,1,3,3-pentauorobutane) molecules, from 200 to 2000. The equations of state at T = 300 K in a wide range of densities for all considered systems had a single peculiarity that is attributed to gas-liquid transition. From the two-dimensional radial distribution functions, density profile and angular distribution we have observed the systems split into layers with amorphization rather than crystallization in them.
Funder
Ministry of Science and Higher Education of the Russian Federation
Subject
Condensed Matter Physics,Mathematical Physics,Atomic and Molecular Physics, and Optics