title: Performance of SuSi: a method for generating atomistic models of amorphous polymers based on a random search of energy minima.
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.
authors.affiliation: Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franques 1, Barcelona E-08028, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Curcó
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D019344:Lactic Acid / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009757:Nylons / Q000737:chemistry*; D011091:Polyesters; D011100:Polyglycolic Acid / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009757:Nylons; D011091:Polyesters; D011108:Polymers; D011100:Polyglycolic Acid; D019344:Lactic Acid; C033616:poly(lactide)