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Updated: Jul 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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分子动力学模拟CO2水合物的三相平衡线与OPC水模型

Xiluo Hao1,2, Chengfeng Li1,2, Qingguo Meng1,2

  • 1Key Laboratory of Gas Hydrate, Ministry of Natural Resources, Qingdao Institute of Marine Geology, Qingdao 266071, China.

ACS omega
|October 30, 2023
PubMed
概括

分子动力学模拟确定了二氧化碳 (CO2) 水合物共存线. 经过调整的Lorentz-Berthelot参数的TIP4P/冰水模型与实验数据有很好的一致性,改善了CO2水合物预测.

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