Triumphs and Tribulations in the Molecular Modeling of Porous Materials
讲座名称：
Triumphs and Tribulations in the Molecular Modeling of Porous Materials
讲座时间：
2018-06-11
讲座人：
Brain Space
形式：
校区：
兴庆校区
实践学分：
讲座内容：
讲座名称：Triumphs and Tribulations in the Molecular Modeling of Porous Materials
讲座时间：2018年6月11日（星期一），上午10:30
讲座地点：西二楼A102，曲江校区
讲座人：Brain Space博士
讲座内容：Highly accurate molecular models for gas sorption in MOF's have been extensively applied to both hydrogen and carbon dioxide and other energy related sorbents – critical comparisons between models are considered. Calculated observables such as isosteric heats, sorption isotherms and compressibilities are objectively compared with experimental measurements and found to be in excellent agreement. A series of MOF structures have been examined from non-polar to polar and open to confined to assess the what topologies and associated potential energy interactions are responsible for increased sorption. Polarization interactions are shown to be essentially many body in nature and non-negligible considering MOF’s that are promising soprtion candiates for multiple applications as the interactions are tunable. Widely used models for other sorbates are found to be unrpedictable in fidelity and unreliable, yet continue to see wide acceptance. This has troubling implications for biological simulations as well, where poorly constructed force fields are ramapant.
主办单位：前沿科学技术研究院
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