| Автор | D Frenkel |
| Автор | G C A M Mooij |
| Автор | B Smit |
| Дата выпуска | 1992-03-23 |
| dc.description | The authors present a method for calculating the chemical potential of arbitrary chain molecules in a computer simulation. The method is based on a generalization of Siepmann's method for calculating the chemical potential of chain molecules with a finite number of conformations. Next, the authors show that it is also possible to extend the configurational-bias Monte Carlo scheme developed recently by Siepmann and Frenkel (1992) to continuously deformable molecules. The utility of their technique for computing the chemical potential of chain molecules is demonstrated by computing the chemical potential of a fully flexible chain consisting of 10-20 segments in a moderately dense atomic fluid. Under these conditions the conventional particle-insertion schemes fail completely. In addition, they show that their novel configurational-bias Monte Carlo scheme compares favourably with conventional Monte Carlo procedures for chain molecules. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Novel scheme to study structural and thermal properties of continuously deformable molecules |
| Тип | paper |
| DOI | 10.1088/0953-8984/4/12/006 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 4 |
| Первая страница | 3053 |
| Последняя страница | 3076 |
| Аффилиация | D Frenkel; FOM Inst. for Atomic & Molecular Phys., Amsterdam, Netherlands |
| Аффилиация | G C A M Mooij; FOM Inst. for Atomic & Molecular Phys., Amsterdam, Netherlands |
| Аффилиация | B Smit; FOM Inst. for Atomic & Molecular Phys., Amsterdam, Netherlands |
| Выпуск | 12 |
