Coarse-grained molecular dynamics modeling of associating fluids: Thermodynamics, liquid structure, and dynamics in the limit of zero association strength
文献类型：期刊论文
| 作者 | Li, Ting; Nies, Erik |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2007-03-08 |
| 卷号 | 111期号:9页码:2274-2287 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp066162k |
| 英文摘要 | A continuous coarse-grained potential model for associating fluids, consisting of an off-center specific site bonded with a harmonic potential to a center particle, has been developed and used in canonical molecular dynamics simulations. The thermodynamic, structural, and dynamic properties of the limiting nonassociating reference coarse-grained fluid are investigated as functions of the mass distribution and bond strength between center and site particles. It is theoretically shown and confirmed by simulation that in this limit variations in these potential parameters do not alter the equation of state of the reference coarse-grained fluid but that they have profound influences on both the translational and the rotational dynamics. From the simulation results we arrive at some guidelines that should be kept in mind in the selection of appropriate values for the model parameters. This work provides the precursory knowledge for the study of coarse-grained associating fluids using the conventional molecular dynamics method. |
| 语种 | 英语 |
| WOS记录号 | WOS:000244530200019 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/60835]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, Ting |
| 作者单位 | 1.Katholieke Univ Leuven, Dept Chem, Polymer Res Div, B-3001 Heverlee, Belgium 2.Chinese Acad Sci, State Key Lab Polymer Phys & Chem, Ctr Mol Sci, Inst Chem, Beijing 100080, Peoples R China 3.Eindhoven Univ Technol, Lab Polymer Technol, NL-5600 MB Eindhoven, Netherlands |
| 推荐引用方式 GB/T 7714 | Li, Ting,Nies, Erik. Coarse-grained molecular dynamics modeling of associating fluids: Thermodynamics, liquid structure, and dynamics in the limit of zero association strength[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(9):2274-2287. |
| APA | Li, Ting,&Nies, Erik.(2007).Coarse-grained molecular dynamics modeling of associating fluids: Thermodynamics, liquid structure, and dynamics in the limit of zero association strength.JOURNAL OF PHYSICAL CHEMISTRY B,111(9),2274-2287. |
| MLA | Li, Ting,et al."Coarse-grained molecular dynamics modeling of associating fluids: Thermodynamics, liquid structure, and dynamics in the limit of zero association strength".JOURNAL OF PHYSICAL CHEMISTRY B 111.9(2007):2274-2287. |
入库方式： OAI收割
来源：化学研究所
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