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Published on: April 8, 2020
Performance of SuSi: a method for generating atomistic models of amorphous polymers based on a random search of
1Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franques 1, Barcelona E-08028, Spain.
Abstract:
The performance of a recently developed method to generate representative atomistic models of amorphous polymers has been investigated. This method, which is denoted SuSi, can be defined as a random generator of energy minima. The effects produced by different parameters used to define the size of the system and the characteristics of the generation algorithm have been examined. Calculations have been performed on poly(L,D-lactic) acid (rho = 1.25 g/cm3) and nylon 6 (rho = 1.084 g/cm(3)), which are important commercial polymers.
