Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.
Язык оригинала | английский |
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Страницы (с-по) | 6613-6620 |
Число страниц | 8 |
Журнал | Journal of Physical Chemistry C |
Том | 111 |
Номер выпуска | 18 |
DOI | |
Состояние | Опубликовано - 10 мая 2007 |
ID: 69896510