Kim Kyeongrim, Kim Jihan
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.
ACS Omega. 2023 Nov 8;8(46):44328-44337. doi: 10.1021/acsomega.3c06937. eCollection 2023 Nov 21.
Conventionally, force fields for specific metal-organic frameworks (MOFs) are derived from quantum chemical simulations, but this method can be computationally intensive, especially in cases for large MOF structures. In this work, we devise a methodology to reduce the force field derivation costs by replacing the original MOF with a smaller polymorphic structure, with the hypothesis that the force field parameters will be transferrable among chemically identical, polymorphic MOF structures. Specifically, we demonstrate this transferability in MOF-177 structure for HO and NH gas molecules and show that the force field parameters derived from a smaller polymorphic MOF-177 can be used accurately to the original MOF-177 structure. This methodology can accelerate the development of force field parameters for large porous materials, in which computational costs for conventional methods are expensive.
传统上，特定金属有机框架（MOF）的力场是通过量子化学模拟得出的，但这种方法计算量可能很大，尤其是对于大型MOF结构的情况。在这项工作中，我们设计了一种方法，通过用较小的多晶型结构取代原始MOF来降低力场推导成本，假设力场参数在化学性质相同的多晶型MOF结构之间是可转移的。具体而言，我们在HO和NH气体分子的MOF-177结构中证明了这种可转移性，并表明从较小的多晶型MOF-177导出的力场参数可以准确地用于原始的MOF-177结构。这种方法可以加速大型多孔材料力场参数的开发，而传统方法的计算成本很高。
