Performance of SuSi: a method for generating atomistic models of amorphous polymers based on a random search of energy minima.
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.
Curcó
David
D
Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franques 1, Barcelona E-08028, Spain.
Alemán
Carlos
C
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
D009757:Nylons; D011091:Polyesters; D011108:Polymers; D011100:Polyglycolic Acid; D019344:Lactic Acid; C033616:poly(lactide)