A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions
文献类型：期刊论文
| 作者 | Ou-Yang, WZ; Lu, ZY; Shi, TF; Sun, ZY; An, LJ |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2005-12-15 |
| 卷号 | 123期号:23 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.2135775 |
| 英文摘要 | The particle-transfer molecular-dynamics technique is adopted to construct the Lennard-Jones fluid gas-liquid phase diagram. Detailed study of the dependence of the simulation results on the system size and the cutoff distance is performed to test the validity of the simulation technique. Both the traditional cutoff plus long-range correction (CPC) and Ewald summation methods are used in the simulations to calculate the interactions. In the intermediate range of temperatures, the results with the Ewald summation method are almost the same as those with the CPC method. However, in the range close to the critical point, the results with the CPC method deviate from those with the Ewald summation. Compared with the results obtained via the Ewald summation in a smaller system, simply increasing the system size in the CPC scheme may not give better results. (c) 2005 American Institute of Physics. |
| 语种 | 英语 |
| WOS记录号 | WOS:000234145900024 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56755]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, ZY |
| 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 Theoret & Computat Chem, Changchun 130023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ou-Yang, WZ,Lu, ZY,Shi, TF,et al. A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions[J]. JOURNAL OF CHEMICAL PHYSICS,2005,123(23). |
| APA | Ou-Yang, WZ,Lu, ZY,Shi, TF,Sun, ZY,&An, LJ.(2005).A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions.JOURNAL OF CHEMICAL PHYSICS,123(23). |
| MLA | Ou-Yang, WZ,et al."A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions".JOURNAL OF CHEMICAL PHYSICS 123.23(2005). |
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来源：化学研究所
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