Rajesh Khare, Department of Chemical Engineering, Texas Tech University, P. O. Box 43121, Lubbock, TX 79409-3121, Orestis Alexiadis, Department of Chemical Engineering, University of Patras, Patras, 26504, Greece, Vlasis Mavrantzas, Chemical Engineering, University of Patras, Patras, 26504, Greece, and Arlette Baljon, San Diego State University, Physics Dept., 5500 Campanile Drive, San Diego, CA 92182.
A novel Monte Carlo algorithm (1) has been employed to simulate atomistic models of bulk and end grafted polyethylene for a range of temperatures including several below the glass transition temperature. The simulations have been carried out with a generalized chain bridging algorithm capable of inducing full equilibration over all length scales, while preserving monodispersity (2). The glass transition temperature is determined by monitoring density, enthalpy and specific heat as a function of temperature. Results will be reported for bulk systems as well as thin films of polyethylene chains end grafted to a hard surface. In both cases, simulated results will be compared with the experimental data.
References:
(1) K. Daoulas et al., J. Chem. Phys., 116, 11028 (2002). (2) N. Karayiannis et al., J. Chem. Phys., 117, 5465 (2002).