| Автор | F. A. Escobedo |
| Автор | J. J. de Pablo |
| Дата выпуска | 1997-10-15 |
| dc.description | Gibbs-Duhem integrations are performed to trace the vapor-liquid coexistence curves of homopolymers on a lattice. The integration entails simultaneous grand canonical simulations for the two coexisting phases and, consequently, no pressure evaluations or volume moves are necessary. Since mechanical equilibration of lattice systems can be troublesome, the proposed method offers some advantages over alternative approaches for phase equilibrium simulation, such as the integration of Clapeyron's equation and the Gibbs ensemble. Simulation results are presented for homopolymers and block copolymers; good agreement is found with previous Gibbs-ensemble results for homopolymers. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Копирайт | 1997 EDP Sciences |
| Название | Gibbs-Duhem integration in lattice systems |
| Тип | lett |
| DOI | 10.1209/epl/i1997-00432-x |
| Electronic ISSN | 1286-4854 |
| Print ISSN | 0295-5075 |
| Журнал | EPL (Europhysics Letters) |
| Том | 40 |
| Первая страница | 111 |
| Последняя страница | 116 |
| Аффилиация | F. A. Escobedo; Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin, 53706-1691, USA |
| Аффилиация | J. J. de Pablo; Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin, 53706-1691, USA |
| Выпуск | 2 |
