Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials
文献类型：期刊论文
| 作者 | Yang, Li1,2; Sun, Lei3; Deng, Wei-Qiao1,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2019-09-12 |
| 卷号 | 123期号:36页码:7847-7854 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.9b02055 |
| 通讯作者 | Deng, Wei-Qiao(dengwq@dicp.ac.cn) |
| 英文摘要 | Morse function is suggested to be more suitable for studying the gas adsorption in porous frameworks than the Lennard-Jones and exponential-6 forms. However, there have not been some widely used Morse-based van der Waals force fields (vdW FFs) because of complicated parameterization. Combining rules is usually suggested to reduce the parameterization by calculating the unlike-pair parameters from the information of the like pair. A new set of combination rules (DRS) for Morse-based FF has been proposed in our prior work and shown good performance in the simulation of CH4 adsorption isotherms in covalent organic frameworks. Inspired by our prior work, we developed an accurate van der Waals FF using high-level ab initio calculations with the DRS combination rules. The validation was conducted by comparing the simulated gas uptakes with the experimental values for various known porous materials. The agreement between simulations and experiments is very good, showing the potential application of the FF and the DRS combination rules. |
| WOS关键词 | METAL-ORGANIC FRAMEWORKS ; ZEOLITIC IMIDAZOLATE FRAMEWORKS ; CARBON-DIOXIDE ; COORDINATION POLYMER ; COMBINING RULES ; CO2 ADSORPTION ; MP2 ENERGY ; X-RAY ; HYDROGEN ; STORAGE |
| 资助项目 | Fundamental Research Funds of Shandong University ; National Key Research and Development Program of China[2017YFA0204800] ; National Science and Technology Major Project of the Ministry of Science and Technology of China[2017ZX05036001] ; Chinese Academy of Sciences[XDB10020201] ; National Natural Science Foundation of China[21525315] ; National Natural Science Foundation of China[91333116] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000486361100020 |
| 资助机构 | Fundamental Research Funds of Shandong University ; Fundamental Research Funds of Shandong University ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds of Shandong University ; Fundamental Research Funds of Shandong University ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds of Shandong University ; Fundamental Research Funds of Shandong University ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds of Shandong University ; Fundamental Research Funds of Shandong University ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; National Science and Technology Major Project of the Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/172720]  |
| 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 |
| 通讯作者 | Deng, Wei-Qiao |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266237, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Li,Sun, Lei,Deng, Wei-Qiao. Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2019,123(36):7847-7854. |
| APA | Yang, Li,Sun, Lei,&Deng, Wei-Qiao.(2019).Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials.JOURNAL OF PHYSICAL CHEMISTRY A,123(36),7847-7854. |
| MLA | Yang, Li,et al."Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials".JOURNAL OF PHYSICAL CHEMISTRY A 123.36(2019):7847-7854. |
入库方式： OAI收割
来源：大连化学物理研究所
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