RT Journal Article
ID 67ea4b8e30c83ecf
A1 Srivastava, Anand
A1 Ghosh, Somnath
T1 Evaluating the Glass Transition Temperature of Polystyrene by an Experimentally Validated Molecular Dynamics Model
JF International Journal for Multiscale Computational Engineering
JO JMC
YR 2010
FD 2010-11-29
VO 8
IS 5
SP 535
OP 547
K1 free volume
K1 glass transition
K1 molecular dynamics
K1 polystyrene (PS)
K1 positron annihilationlifetime spectroscopy (PALS)
AB This  paper  develops  a  molecular  dynamics  model  for  studying  physical  properties  of  bulk  polystyrene  at  different        temperatures. This includes calculation of thermal expansion coefficient, mean-squared displacement, and free volume        fraction as means of evaluating glass transition temperature for polystyrene. The force field for polystyrene has been        borrowed from literature (TRaPPE potential), and a regular bulk system with periodic boundary conditions has been        setup. The model is aimed at the calculation of free volume fraction in polystyrene, and the novelty lies in validation of        positronium lifetime spectroscopy data. Both the mean void size and free volume fraction are obtained with a focus on        the evolution of free volume and its distribution with changing temperatures.        
PB Begell House
LK https://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,5a75ed59572f478f,67ea4b8e30c83ecf.html