Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics
文献类型：期刊论文
| 作者 | Chen, Hao1,2,3,4; Yan, Ke-Feng1,2,3,4 ; Chen, Zhao-Yang1,2,3,4; Li, Xiao-Sen1,2,3,4; Zhang, Yu1,2,3,4; Xu, Chun-Gang1,2,3,4
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| 刊名 | ENERGY & FUELS
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| 出版日期 | 2021-11-18 |
| 卷号 | 35期号:22页码:18604-18614 |
| ISSN号 | 0887-0624 |
| DOI | 10.1021/acs.energyfuels.1c02948 |
| 通讯作者 | Yan, Ke-Feng(yankf@ms.giec.ac.cn) ; Li, Xiao-Sen(lixs@ms.giec.ac.cn) |
| 英文摘要 | Gas hydrates are comprised of guest molecules and host cages. The stability of a gas hydrate is determined by the host-guest interactions. In this work, the relationship between the characteristics of the guest molecules and the gas hydrate stability were systematically investigated using quantum mechanics (QM) calculations. The physical components (Delta E-exch, Delta E-ind, Delta E-elst, and Delta E-dis) of the host-guest interaction energy (Delta Ehost-guest) of 21 types of gas hydrate clusters were investigated by symmetry-adapted perturbation theory (SAPT). Correlation analyses revealed that Delta E-exch, Delta E-ind, Delta E-elst, and Delta E-dis had good linear relationships with Delta Ehost-guest. In addition, the molecules (CO2, H2S) with a high value for the electrostatic interaction (Delta E-elst) have a distinct characteristic in the host-guest interactions. The molecular electrostatic potential (ESP), van der Waals (vdW) volume, and vdW surface areas were calculated to explore those distinct characteristics. The results show that the molecules with higher maximum (V-s,V-max) points of the ESP values have a higher stabilization in the host-guest interactions. It was concluded that the vdW volumes or vdW surface areas and the V-s,V-max values of the guest molecules are the key factors for the stability of gas hydrates. |
| WOS关键词 | CARBON-DIOXIDE ; WAVE-FUNCTION ; CH4 HYDRATE ; BASIS-SETS ; METHANE ; MOLECULES ; MICROMECHANISM ; DIFFRACTION ; STABILITY ; CAPTURE |
| 资助项目 | Key Program of the National Natural Science Foundation of China[51736009] ; Science and Technology Program of Guangzhou[202102080159] ; Science and Technology Program of Guangzhou[202102020898] ; Special Project for Marine Economy Development of Guangdong Province[GDME-2020D044] ; Science and Technology Apparatus Development Program of the Chinese Academy of Sciences[YZ201619] ; Frontier Sciences Key Research Program of the Chinese Academy of Sciences[QYZDJ-SSW-JSC033] ; National Natural Science Foundation of China[52076208] ; National Natural Science Foundation of China[22008237] ; Guangdong Special Support Program[2019BT02L278] ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000730352300044 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | Key Program of the National Natural Science Foundation of China ; Science and Technology Program of Guangzhou ; Special Project for Marine Economy Development of Guangdong Province ; Science and Technology Apparatus Development Program of the Chinese Academy of Sciences ; Frontier Sciences Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; Guangdong Special Support Program ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences |
| 源URL | [http://ir.giec.ac.cn/handle/344007/35589]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Yan, Ke-Feng; Li, Xiao-Sen |
| 作者单位 | 1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China 3.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Hao,Yan, Ke-Feng,Chen, Zhao-Yang,et al. Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics[J]. ENERGY & FUELS,2021,35(22):18604-18614. |
| APA | Chen, Hao,Yan, Ke-Feng,Chen, Zhao-Yang,Li, Xiao-Sen,Zhang, Yu,&Xu, Chun-Gang.(2021).Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics.ENERGY & FUELS,35(22),18604-18614. |
| MLA | Chen, Hao,et al."Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics".ENERGY & FUELS 35.22(2021):18604-18614. |
入库方式： OAI收割
来源：广州能源研究所
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