DICP OpenIR
Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials
Yang, Li1,3; Sun, Lei2; Deng, Wei-Qiao1,2
Corresponding AuthorDeng, Wei-Qiao(dengwq@dicp.ac.cn)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2019-09-12
ISSN1089-5639
DOI10.1021/acs.jpca.9b02055
Volume123Issue:36Pages:7847-7854
Funding ProjectFundamental 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]
Funding OrganizationFundamental 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
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; ZEOLITIC IMIDAZOLATE FRAMEWORKS ; CARBON-DIOXIDE ; COORDINATION POLYMER ; COMBINING RULES ; CO2 ADSORPTION ; MP2 ENERGY ; X-RAY ; HYDROGEN ; STORAGE
AbstractMorse 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.
Language英语
Funding OrganizationFundamental 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
WOS IDWOS:000486361100020
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/172721
Collection中国科学院大连化学物理研究所
Corresponding AuthorDeng, Wei-Qiao
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266237, Shandong, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100039, Peoples R China
Recommended Citation
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.
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