CONFIGURATION ENERGY CALCULATION OF SINGLE-CHAIN POLYSTYRENE GLASS SPHERE BY THE RIS-MONTE CARLO METHOD

Changes of the conformational energies of a single-chain polystyrene u nder and above T-g has been studied using the RIS-Monte Carlo method. This simulation is realistic for a chain length as long as 40 000 repe ats. The energy change obtained was found to be close to a released en ergy that was observed as a d.s.c. exothermic peak appearing near T-g when the particles of the polymer were heated in the first run. The co nformational feature and the conformational change for the glassy sphe res of single-chain polystyrene were thereby predicted. The choice of conditional probability, sampling without biasing correction, and the critical chain length for the appearance of a d.s.c. exothermic peak w e discussed. Copyright (C) 1996 Elsevier Science Ltd.