Ethylbenzene Diffusion in Polystyrene: United Atom Atomistic/Coarse Grained Simulations and Experiments
- 21 August 2007
- journal article
- research article
- Published by American Chemical Society (ACS) in Macromolecules
- Vol. 40 (19), 7026-7035
- https://doi.org/10.1021/ma070201o
Abstract
No abstract availableKeywords
This publication has 39 references indexed in Scilit:
- ESPResSo—an extensible simulation package for research on soft matter systemsComputer Physics Communications, 2006
- Multiscale Problems in Polymer Science: Simulation ApproachesMRS Bulletin, 2001
- A new mechanism for penetrant diffusion in amorphous polymers: Molecular dynamics simulations of phenol diffusion in bisphenol-A-polycarbonateThe Journal of Chemical Physics, 1999
- Diffusion in binary liquid n-alkane and alkane-polyethylene blendsThe Journal of Chemical Physics, 1999
- Diffusion of liquid n-alkanes: Free-volume and density effectsThe Journal of Chemical Physics, 1998
- Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studiesThe Journal of Chemical Physics, 1996
- Analysis of Computed Trajectories of Penetrant Micromolecules in a Simulated Polymeric MaterialMacromolecules, 1996
- GROMACS: A message-passing parallel molecular dynamics implementationComputer Physics Communications, 1995
- Molecular dynamics simulation of diffusion of small molecules in polymers. II. Effect of free volume distributionThe Journal of Chemical Physics, 1990
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984