Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study

✍ Scribed by Salvador León; David Zanuy; Carlos Alemán

• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 800 KB
• Volume: 23
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10062

✦ Synopsis

Abstract

A theoretical strategy has been developed to study the motion of small molecules through ordered polymeric systems. The strategy, which has been incorporated into a computer program denoted MCDP/2, is especially useful to study comblike polymers organized in biphasic arrangements. This is because it is based on a configurational bias Monte Carlo algorithm, which is more efficient than conventional methods to study dense systems. The MCDP/2 program has been used to investigate the influence of CH~4~ and CO~2~ gas molecules in the structure of isotactic poly(octadecyl acrylate), a typical comblike polymer. For this purpose, the pure polymer and different molecular systems constituted by several gas molecules dissolved in the polymer matrix have been simulated. Results indicated that the structural relaxation of the polymer is not coupled to the motion of gas molecules. The importance of these results in the field of molecular modeling of transport properties in comblike polymers is discussed. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 685–696, 2002