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

YD Fomin and EN Tsiok and VN Ryzhov, PHYSICA SCRIPTA, 98, 125910 (2023).

DOI: 10.1088/1402-4896/ad057f

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.

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