Accurate van der Waals Force Field for Gas Adsorption in Porous Materials
文献类型：期刊论文
| 作者 | Sun, Lei1; Yang, Li1,2; Zhang, Ya-Dong3; Shi, Qi3; Lu, Rui-Feng3; Deng, Wei-Qiao1 |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2017-09-05 |
| 卷号 | 38期号:23页码:1991-1999 |
| 关键词 | Force Field Van Der Waals Force Morse Potential Quantum Mechanical Calculations Gas Adsorption |
| DOI | 10.1002/jcc.24832 |
| 英文摘要 | An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H-2, CO2, C2H4, CH4, N-2, O-2) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. (C) 2017 Wiley Periodicals, Inc. |
| 语种 | 英语 |
| WOS记录号 | WOS:000405930800002 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/152055]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Lei,Yang, Li,Zhang, Ya-Dong,et al. Accurate van der Waals Force Field for Gas Adsorption in Porous Materials[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2017,38(23):1991-1999. |
| APA | Sun, Lei,Yang, Li,Zhang, Ya-Dong,Shi, Qi,Lu, Rui-Feng,&Deng, Wei-Qiao.(2017).Accurate van der Waals Force Field for Gas Adsorption in Porous Materials.JOURNAL OF COMPUTATIONAL CHEMISTRY,38(23),1991-1999. |
| MLA | Sun, Lei,et al."Accurate van der Waals Force Field for Gas Adsorption in Porous Materials".JOURNAL OF COMPUTATIONAL CHEMISTRY 38.23(2017):1991-1999. |
入库方式： OAI收割
来源：大连化学物理研究所
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