Performance of SuSi : a method for generating atomistic models of amorphous polymers based on a random search of energy minima
Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 790-798, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 6 vom: 30. Apr., Seite 790-8 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Nylons Polyesters Polymers Polyglycolic Acid 26009-03-0 Lactic Acid 33X04XA5AT poly(lactide) 459TN2L5F5 |
| Zusammenfassung: | Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 790-798, 2004 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 |
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| Beschreibung: | Date Completed 27.05.2004 Date Revised 24.11.2016 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |