Studies on gas-liquid phase diagram of Lennard-Jones fluid via particle exchange molecular dynamics simulation
文献类型：期刊论文
| 作者 | Ouyang, WZ; Sun, ZY; Lu, ZY; An, LJ |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2005-03-10 |
| 卷号 | 26期号:3页码:507-510 |
| 关键词 | Molecular Dynamics(Md) Simulation Lennard-jones Fluid Phase Diagram |
| ISSN号 | 0251-0790 |
| 英文摘要 | A Particle Exchange Molecular Dynamics (PEMD) simulation method is proposed to study the gas-liquid phase diagram of Lennard-Jones fluid. In the simulation, two coupled boxes are adopted to represent the gas phase and the liquid phase, respectively. The equilibrium is achieved via exchanging particles between two simulation boxes only by direct comparison of their respective chemical potentials, which are calculated by using Widom method. Finally, two coupled simulation boxes possess the same temperature, pressure and particle chemical potential. The resulted gas-liquid phase diagram is in good agreement with that obtained by using other methods. |
| 语种 | 英语 |
| WOS记录号 | WOS:000228021800026 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56179]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | An, LJ |
| 作者单位 | 1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Computat & Theoret Chem, Changchun 130023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ouyang, WZ,Sun, ZY,Lu, ZY,et al. Studies on gas-liquid phase diagram of Lennard-Jones fluid via particle exchange molecular dynamics simulation[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2005,26(3):507-510. |
| APA | Ouyang, WZ,Sun, ZY,Lu, ZY,&An, LJ.(2005).Studies on gas-liquid phase diagram of Lennard-Jones fluid via particle exchange molecular dynamics simulation.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,26(3),507-510. |
| MLA | Ouyang, WZ,et al."Studies on gas-liquid phase diagram of Lennard-Jones fluid via particle exchange molecular dynamics simulation".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 26.3(2005):507-510. |
入库方式： OAI收割
来源：化学研究所
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