Golo Dusanka, Ahlquist Mårten S G, Su Hao
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, Sweden.
Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin 300308, People's Republic of China.
ACS Omega. 2025 Jan 24;10(4):3801-3807. doi: 10.1021/acsomega.4c09177. eCollection 2025 Feb 4.
Various metal-organic frameworks (MOFs) containing trivalent cations (such as Fe, Al, and Cr) have been reported and have shown great potential in applications. However, the high structural diversity and strong electronic interactions between metal centers and their ligands make the molecular dynamics simulations of MOFs challenging. In this work, we developed new dummy atom models for Fe, Al, and Cr cations, which can be used in classical molecular dynamics simulations of MOFs. In our models, the correct solvation free energies and metal-ligand distances can be simultaneously reproduced. Furthermore, the usefulness and transferability of our models were validated using the commonly studied MIL-100(M) (M = Fe, Al, Cr) and MIL-88B(Fe) systems. Our developed models offer a valuable tool for simulating complex systems containing Fe, Al, and Cr cations with octahedral coordination structures.
已经报道了各种含有三价阳离子（如铁、铝和铬）的金属有机框架（MOF），并且它们在应用中显示出巨大潜力。然而，金属中心与其配体之间的高结构多样性和强电子相互作用使得MOF的分子动力学模拟具有挑战性。在这项工作中，我们开发了用于铁、铝和铬阳离子的新虚拟原子模型，可用于MOF的经典分子动力学模拟。在我们的模型中，可以同时重现正确的溶剂化自由能和金属 - 配体距离。此外，我们使用常用的MIL - 100（M）（M = 铁、铝、铬）和MIL - 88B（铁）体系验证了我们模型的实用性和可转移性。我们开发的模型为模拟具有八面体配位结构的含铁、铝和铬阳离子的复杂体系提供了有价值的工具。
