Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO<sub>2</sub> Hydrate with OPC Water Model

doi:10.1021/acsomega.3c05673

	Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO₂ Hydrate with OPC Water Model
	Hao, Xiluo 1,3; Li, Chengfeng 1,3; Meng, Qingguo 1,3; Sun, Jianye 1,3; Huang, Li 1,3; Bu, Qingtao 1,3; Li, Congying 2,3
	2023-10-10
发表期刊	ACS OMEGA
ISSN	2470-1343
页码	8
通讯作者	Li, Congying(licongying@qdio.ac.cn)
摘要	The three-phase coexistence line of the CO2 hydrate was determined using molecular dynamics (MD) simulations. By using the classical and modified Lorentz-Berthelot (LB) parameters, the simulations were carried out at 10 different pressures from 3 to 500 MPa. For the OPC water model, simulations with the classic and the modified LB parameters both showed negative deviations from the experimental values. For the TIP4P/Ice water model, good agreement with experimental equilibrium data can be achieved when the LB parameter is adjusted based on the solubility of CO2 in water. Our results also show that the influence of the water model on the equilibrium prediction is much larger than the CO2 model. Current simulations indicated that the H2O-H2O and H2O-CO2 cross-interactions' parameters might contribute equally to the accurate prediction of T-3. According to our simulations, the prediction of T-3 values showed relatively higher accuracy while using the combination of TIP4P/Ice water and EPM2 CO2 with modified LB parameter. Furthermore, varied chi values are recommended for accurate T-3 estimation over a wide pressure range. The knowledge obtained in this study will be helpful for further accurate MD simulation of the process of CO2/CH4 replacement.
DOI	10.1021/acsomega.3c05673
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[2020212] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[ZR2022MD008] ; Shandong Provincial Natural Science Foundation[DD20221704] ; Marine Geological Survey Program
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:001082626000001
出版者	AMER CHEMICAL SOC
WOS关键词	METHANE HYDRATE ; CARBON-DIOXIDE ; PHASE-EQUILIBRIUM ; GAS HYDRATE ; NUCLEATION ; GROWTH ; ETHYLENE
引用统计
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/181547
专题	深海极端环境与生命过程研究中心
通讯作者	Li, Congying
作者单位	1.Minist Nat Resources, Qingdao Inst Marine Geol, Key Lab Gas Hydrate, Qingdao 266071, Peoples R China 2.Chinese Acad Sci, Ctr Deep Sea Res, Inst Oceanol, Qingdao 266071, Peoples R China 3.Laoshan Lab, Lab Marine Mineral Resources, Qingdao 266071, Peoples R China
通讯作者单位	中国科学院海洋研究所
推荐引用方式 GB/T 7714	Hao, Xiluo,Li, Chengfeng,Meng, Qingguo,et al. Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO₂ Hydrate with OPC Water Model[J]. ACS OMEGA,2023:8.
APA	Hao, Xiluo.,Li, Chengfeng.,Meng, Qingguo.,Sun, Jianye.,Huang, Li.,...&Li, Congying.(2023).Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO₂ Hydrate with OPC Water Model.ACS OMEGA,8.
MLA	Hao, Xiluo,et al."Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO₂ Hydrate with OPC Water Model".ACS OMEGA (2023):8.

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