학술논문
A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima
Document Type
Report
Author
Source
Computer Physics Communications. July 1, 2005, Vol. 169 Issue 1-3, p335, 4 p.
Subject
Language
English
ISSN
0010-4655
Abstract
To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cpc.2005.03.075 Byline: David Curco (a), Jordi Casanovas (b), Marc Roca (c), Carlos Aleman (c) Keywords: Amorphous polymers; Atomistic simulation; Monte Carlo; Generation algorithm; Relaxation algorithm; ConRot; SuSi Abstract: A method for generating atomistic models of dense amorphous polymers is presented. The method is organized in a two-steps procedure. First, structures are generated using an algorithm that minimizes the torsional strain. After this, a relaxation algorithm is applied to minimize the non-bonding interactions. Two alternative relaxation methods, which are based simple minimization and Concerted Rotation techniques, have been implemented. The performance of the method has been checked by simulating polyethylene, polypropylene, nylon 6, poly(L,D-lactic acid) and polyglycolic acid. Author Affiliation: (a) Departament d'Enginyeria Quimica, Facultat de Quimica, Universitat de Barcelona, Marti i Franques 1, Barcelona E-08028, Spain (b) Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II, 69, Lleida E-25001, Spain (c) Departament d'Enginyeria Quimica, E.T.S. d'Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain