Atomistic simulation of pVT data of amorphous polymers in the rubbery range

Abstract

This short report summarizes the modeling calculations carried out 2010 and 2011 at Helmholtz-Zentrum Geesthacht, Campus Teltow during the project “Multiscale prediction of gas solubility in high performance polymers” in VIGONI 2010 Personnel Exchange Program with Italy (CRUI) and Germany (DAAD) - 2010-2011. The modeling part of this project consisted of atomistic computer simulation to calculate simulated sets of pressure-volume-temperature (pVT) data for four polymers which can be used, e.g., for the prediction of physical parameters for these polymers used in macroscopic models.