The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule

TL;DR

This study uses molecular dynamics simulations to investigate the crystalline phases of C4F8, revealing several stable phases but not all experimentally observed ones, highlighting the complexity of its phase behavior.

Contribution

It introduces a flexible molecular model in MD simulations to explore the phase behavior of C4F8, capturing volume and symmetry changes under varying conditions.

Findings

Several stable crystalline phases identified

Number of phases found is less than experimental observations

Simulation method accounts for volume and symmetry changes

Abstract

There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we perform a series of molecular dynamics (MD) simulations using a partially flexible molecular model, which takes into account the mixing of the low frequency intramolecular modes and lattice modes. The calculations are carried on in the constant pressure- constant temperature ensemble and the algorithm employed allows volume and symmetry changes of the MD sample as a function of thermodynamic variables. Although several stable crystalline phases are found, their number is still less than found by experiments.