A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
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DOI：
10.1039/d3ee00858d
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Conor Cleeton;Felipe Lopes de Oliveira;R. Neumann;Amir H. Farmahini;Binquan Luan;M. Steiner;L. Sarkisov
中科院分区：
文献类型：
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作者：
Conor Cleeton;Felipe Lopes de Oliveira;R. Neumann;Amir H. Farmahini;Binquan Luan;M. Steiner;L. Sarkisov
我们在这项研究中提出的问题是，基于变压吸附的碳捕获的金属有机框架（MOF）的排名在多大程度上取决于常用力场的选择。
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for pressure swing adsorption-based carbon capture depends on the choice of the commonly available forcefields.