Estimation of Macromolecular Configurational Properties from Atomistic Simulations of Oligomers under Nonequilibrium Conditions

✍ Scribed by Frederick E. Bernardin III; Gregory C. Rutledge

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 202 KB
• Volume: 17
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.200700042

✦ Synopsis

Abstract

Multi‐scale modeling requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a full description of processed polymers, such a model must successfully link rheological properties with atomic‐level structure. We propose a method for the calculation of an important rheological state descriptor, the polymeric configuration tensor 〈QQ〉, from atomistic simulations of oligomers. The method requires no adjustable parameters and can describe anisotropic polymer conformations at conditions of significant deformation. We establish the validity of the atomistic‐to‐macromolecular scaling by comparing the consistency of predictions of 〈QQ〉 among different polyethylene oligomer systems. We use this method with the previously reported semi‐grand canonical Monte Carlo method to deduce macromolecular and atomic‐level structural information interchangeably for systems with flow‐induced orientation.

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