孙淮 - 上海交通大学 - 化学化工学院

研究领域

用理论计算方法在微观到介观尺度上研究分子的结构与性质，解释和预测材料的宏观现象，从而促进新材料的开发。课题组研究的特点是开发新方法、主要是分子力学力场方法、分子动力学模拟方法和蒙特卡洛方法，并用以研究材料的物理化学性质。涉及的材料包括化工材料分子、表面活性剂分子溶液、高分子、沸石及新型微孔材料分子。课题组承担了多项国家自然科学基金项目，国家重点基础研究计划（973）项目及企业科研发项目；强调理论联系实际，着力解决工业和实验中的问题，在美国工业流体模拟挑战赛（IFPSC）中取得了三次冠军。

近期论文

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Zhe Shen and Huai Sun*, Xiaoyan Liu, Wenting Liu, and Ming Tang, Stability of Newton Black Films Under Mechanical Stretch – A Molecular Dynamics Study, Langmuir, 2013, http://dx.doi.org/10.1021/la402255m Lin Wang and Huai Sun, Prediction of Na+/NH4+ Exchange in Faujasite Zeolite by Molecular Dynamics Simulation and Thermodynamic Integration Method, The Journal of Physical Chemistry C, 2013, 117 (27), 14051-14060 Liu Lianchi; Bai Chen; Sun Huai; “Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics”, J. Phys. Chem. A.2011, 115, 19, 4941-4950 Bai, C.; Liu, L.; Sun, H., Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field. The Journal of Physical Chemistry C 2012, 116 (12), 7029-7039. Cheng, T.; Sun, H., Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study. The Journal of Physical Chemistry C 2012, 116 (31), 16436-16446. Yingxin Sun, Teng Ben, Lin Wang, Shilun Qiu, and Huai Sun, “Computational Design of Porous Organic Frameworks for High Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties”, J. Phys. Chem. Lett, 2010, 1, 2753-2756 Tao Cheng, Qing Chen, Feng Li, and Huai Sun*, “Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate”, J. Phys. Chem. B, 2010, 13736, 114, 13736–13744 Jia Fu and Huai Sun*, “An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials”, J. Phys. Chem. C, (2009) 113 (52), pp 21815–21824 H. Sun, J. Phys. Chem., 102, 7338, (1998), "COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications - Overview with Details on Alkane and Benzene Compounds"