A general local composition and coordination number model for square-well fluids with variable well width and diameter ratio
文献类型：期刊论文
| 作者 | Hu, Jiawen; Duan, Zhenhao; Shi, Xunli; Zhu, Ji |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2007 |
| 卷号 | 105期号:8页码:1019-1037 |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268970701262900 |
| 文献子类 | Review |
| 英文摘要 | A radial distribution function for attractive hard-core systems is obtained from the equilibrium of a molecular pair between local and bulk environments. With this function, a general model is established for the coordination number (CN) and local composition (LC) of square-well fluids. It meets the low-density, high-density and high-temperature limit conditions, as well as the unlike pair conservation and quasi-chemical equilibrium conditions. It also has some other features that many other models do not have: ( 1) its CN and LC expressions contain all pair potentials; ( 2) it yields temperature-dependent CN and LC for closely packed mixtures with different pair potentials; ( 3) its energy parameter is the difference of the total potentials of one pair in local and bulk environments, not the difference of two pair potentials. This model can accurately predict the CN, LC and compressibility factors of square-well fluids from computer simulation over a wide range of density, well width (lambda = 1-2) and diameter ratio. For the case lambda = 1.5, this model is better than or comparable with semiempirical models; in other cases, it is far better than semi-empirical models. It does not need any empirical parameter for LC prediction. For the prediction of CN and compressibility factors, it only needs the smoothed radial distribution function of pure hard-sphere fluids. It also gives excellent results for lattice gases and highly nonideal lattice mixtures. |
| WOS关键词 | EQUATION-OF-STATE ; VANDERWAALS PARTITION-FUNCTION ; MONTE-CARLO-SIMULATION ; EXCESS GIBBS ENERGY ; VAPOR-LIQUID-EQUILIBRIUM ; RADIAL-DISTRIBUTION FUNCTION ; POLYMER ELECTROLYTE/SALT SYSTEMS ; MIXTURE THERMAL-CONDUCTIVITIES ; EXTENDED CORRESPONDING STATES ; LITHIUM SECONDARY BATTERY |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000248684000013 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/68452]  |
| 专题 | 中国科学院地质与地球物理研究所 |
| 通讯作者 | Hu, Jiawen |
| 作者单位 | 1.Shijiazhuang Univ Econ, Shijiazhuang 050031, Peoples R China 2.Chinese Acad Sci, Inst Geol & Geophys, State Key Lab Lithospher Evolut, Beijing 100029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu, Jiawen,Duan, Zhenhao,Shi, Xunli,et al. A general local composition and coordination number model for square-well fluids with variable well width and diameter ratio[J]. MOLECULAR PHYSICS,2007,105(8):1019-1037. |
| APA | Hu, Jiawen,Duan, Zhenhao,Shi, Xunli,&Zhu, Ji.(2007).A general local composition and coordination number model for square-well fluids with variable well width and diameter ratio.MOLECULAR PHYSICS,105(8),1019-1037. |
| MLA | Hu, Jiawen,et al."A general local composition and coordination number model for square-well fluids with variable well width and diameter ratio".MOLECULAR PHYSICS 105.8(2007):1019-1037. |
入库方式： OAI收割
来源：地质与地球物理研究所
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