Session W18 - Computer Simulation II.
ORAL session, Thursday morning, March 15
Room 308-308, Washington State Convention Center
Simulations of more than a dozen polymer chemistries have been performed using the COMPASS force field (Molecular Simulations, Inc.). Both glassy and molten polymers were included in the study. Simulated densities match experimental values within 4containing fluorine (polytetrafluroethylene and polyvinylidenefluoride). Cohesive energy densities agree with the range of reported experimental values. Interfaces with vacuum were created and the surface energies of the models were calculated from the components of the pressure tensor. For the polymers which are well above their glass transitions, surface tensions are in good agreement with experimental results; however, large fluctuations in the pressure tensor prohibit estimation of the surface energies of glassy polymers. Some alternate routes to calculating the surface energies of glassy polymers will be discussed. Some simulation results will be briefly compared with contact angle measurements.