Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane)

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.