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

TL;DR

This study uses molecular dynamics simulations to analyze the thermodynamic and structural behaviors of bulk and confined (1,1,1,3,3-pentafluorobutane), revealing layering and amorphization phenomena influenced by confinement and pore loading.

Contribution

It provides new insights into the effects of confinement and molecular loading on (1,1,1,3,3-pentafluorobutane) using molecular dynamics with the DREIDING force field.

Findings

Gas-liquid transition observed in equations of state.

Layer formation with amorphization rather than crystallization.

System behavior depends on pore loading and confinement.

Abstract

Here we present a computational study of the thermodynamic and structural properties of bulk and confined (1,1,1,3,3-pentafuorobutane) with different lengths of the carbon backbone. 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.