期刊
POLYMER SCIENCE SERIES A
卷 55, 期 9, 页码 570-576出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0965545X1308004X
关键词
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资金
- Russian Foundation for Basic Research [12-03-31324_mol_a]
- Ministry of Education and Science of the Russian Federation [8023, 16.523.12.3001]
The full-atomic computer simulation of bulk plastic polyimides based on dianhydride 1,3-bis(3',4-dicarboxyphenoxy)benzene and two types of diamines, 4,4'-bis(4aEuro(3)-aminophenoxy)diphenyl sulfone and 4,4'-bis(aminophenoxy)diphenyl oxide, is performed on the microsecond scale via the moleculardynamics method. For the investigated molecules, which consist of eight repeating units, the limiting values of the characteristic sizes of individual polymer chains are established. The limiting sizes obtained via computer simulation are in good agreement with theoretical values calculated in terms of virtual-bond formalism. It is found that the time of sample equilibration for the full-atomic computer simulation of bulk plastic polyimides is similar to 1 mu s, which agrees in order of magnitude with the displacement time of the center of mass of an individual molecule by a distance equal to its own size.
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