Effect of hydrogen bonds on the amorphous phase of a polymer as determinedby atomistic molecular modelling

Molecular simulations of poly(vinyl phenol) were performed to study the eff ect of hydrogen bonds. Three conformations were constructed and their struc ture was validated in terms of the solubility parameter and gyration radius . Amorphousness was confirmed by calculating the X-ray pattern and pair cor relation function. Isotropy of the structure was verified using the bond-or ientational correlation function for backbone, phenyl rings, and O-H groups forming hydrogen bonds. Glass transition temperature was calculated using a stepwise change on temperature at constant pressure. The values were foun d to be comparable to experimental data and were consistent with poly(styre ne) simulations published in the literature. The percentage of hydrogen bon ds found in the model, 63%, was in good agreement with previous semi-quanti tative evaluation by FTIR spectroscopy. (C) 2001 Elsevier Science Ltd. All rights reserved.