Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester

ABSTRACT:

In this poster, we report on our molecular dynamics (MD) simulation work of 1,4-benzenedicarboxylic acid 1,4-bis(2-hydroxyethyl)ester (BHET). BHET is the monomer associated with the production of polyethylene terephthalate (PET). We perform MD simulations in the NVT and NpT ensembles, using a model in which all atoms are explicitly represented expect for the hydrogen connected to carbons. The hydrogen atoms bound to oxygen are explicitly described to more accurately account for hydrogen-bonding in the system.

We report the following thermodynamic and transport properties as a function of temperature and pressure: (i) fluid density, (ii) heat capacity, (iii) shear viscosity, (iv) self-diffusivity, and (v) thermal conductivity. We examine the intramolecular and intermolecular structure of the fluid through pair correlation functions, with a special examination of the hydrogen-bond network.

We also report our progress on simulation of systems of oligomers of BHET (n = 1 to 10).