Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials

doi:10.1021/acs.jpca.9b02055

	Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials
	Yang, Li 1,2; Sun, Lei 3; Deng, Wei-Qiao 1,3
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	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.
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关键词	METAL-ORGANIC FRAMEWORKS ; ZEOLITIC IMIDAZOLATE FRAMEWORKS ; CARBON-DIOXIDE ; COORDINATION POLYMER ; COMBINING RULES ; CO2 ADSORPTION ; MP2 ENERGY ; X-RAY ; HYDROGEN ; STORAGE
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
内容类型	期刊论文
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.