孙淮,上海交通大学教授。2003年起受聘上海交通大学化学化工学院任教授,2014年起兼任上海交通大学致远荣誉计划化学项目主任,2017年起任上海交通大学长聘教授。他多年从事分子力学力场方法的研究和开发,主要贡献包括在材料科学分子模拟中得到广为应用的COMPASS力场。主持承担了自然科学基金6项、973子课题项目1项、企业合作项目12项,参与973项目2项。发表论文110余篇,总它引8000余次。2002年以来连续参加美国工业流体模拟挑战赛(IFPSC),取得三次冠军。目前,正在从事的研究工作主要是:1)建立可扩展,可迁移的全原子力场和粗粒化力场方法,开发通用的TEAM全原子力场,以及在此基础上开发的粗粒化力场。2)研究加速动力学,副本交换动力学和亚稳动力学方法的应用,提升模拟效率,计算复杂自由能势能面。3)计算流体的热力学和传输性质。用高通量分子模拟方法以及机器学习方法预测化工材料热力学性质。 孙淮 1982年四川大学化学系理学学士 1985年四川大学化学系物理化学硕士 1986年四川大学化学系任教 1986-1990年美国华盛顿大学物理化学博士 1990-2003年美国企业研究员、高级研究员、首席研究员 2003年上海交通大学教授 研究方向 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。
Outline of Research
Using theoretical and computationalmethods, we study molecular behaviors to explain and to predict macroscopicproperties of materials, and to support design of new materials. The uniquenessof our researches is in development of new methods, mainly in molecular forcefield method, molecular dynamics and Monte Carlo simulation methods, and indeployment of these methods to study physical and chemical properties ofmaterials. The materials we are interested include industrial chemicals,surfactants, polymers, zeolites and new porous materials. Our researches arefunded by Chinese Nature Science Foundation, China Basic Research Project (973)and several industrial organizations. We emphasizes on solving real problems,as a footnote, we have won three championships in the Industrial Fluid PropertySimulation Challenge (IFPSC). 在研项目 全原子力场、粗粒化力场和反应力场的开发 高效模拟小概率事件的分子动力学方法 表面活性剂分子在溶液和界面的自组装及其物理性质 气体分子在孔道材料里的吸附、扩散和催化反应
Research Projects
All-atom force field, coarse-grained forcefield and reactive force field Simulation of rare-events using highefficiency molecular dynamics methods Self-assembly and physical properties ofsurfactants in solution and on interfaces Adsorption, diffusion and catalyticreactions of gas molecules in porous materials
Representative Publications
1. Zhe Shen and Huai Sun*, XiaoyanLiu, Wenting Liu, and Ming Tang, Stability of Newton Black Films UnderMechanical Stretch – A Molecular Dynamics Study, Langmuir, 2013,http://dx.doi.org/10.1021/la402255m 2. Lin Wang and Huai Sun, Prediction ofNa+/NH4+ Exchange in Faujasite Zeolite by Molecular Dynamics Simulation andThermodynamic Integration Method, The Journal of Physical Chemistry C, 2013,117 (27), 14051-14060 3. Liu Lianchi; Bai Chen; Sun Huai; “Mechanismand Kinetics for the Initial Steps of Pyrolysis and Combustion of1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics”, J. Phys.Chem. A.
2011, 115, 19, 4941-4950
4. Bai, C.; Liu, L.; Sun, H., Molecular Dynamics Simulations of Methanolto Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field. The Journalof Physical Chemistry C 2012, 116 (12), 7029-7039. 5. Cheng, T.; Sun, H., Adsorption ofEthanol Vapor on Mica Surface under Different Relative Humidities: A MolecularSimulation Study. The Journal of Physical Chemistry C 2012, 116 (31),16436-16446. 6. Yingxin Sun, Teng Ben, Lin Wang,Shilun Qiu, and Huai Sun, “Computational Design of Porous Organic Frameworks for High CapacityHydrogen Storage by Incorporating Lithium Tetrazolide Moieties”, J. Phys.Chem. Lett, 2010, 1, 2753-2756 7. Tao Cheng, Qing Chen, Feng Li, andHuai Sun*, “Classic Force Field for Predicting Surface Tension and InterfacialProperties of Sodium Dodecyl Sulfate”, J. Phys. Chem. B,2010, 13736, 114, 13736–13744 8. Jia Fu and Huai Sun*, “An Ab InitioForce Field for Predicting Hydrogen Storage in IRMOF Materials”, J. Phys.Chem. C, (2009) 113 (52), pp 21815–21824 9. H. Sun, J. Phys. Chem., 102, 7338,(1998), "COMPASS: An ab Initio Force-Field Optimized for Condensed-PhaseApplications - Overview with Details on Alkane and Benzene Compounds"
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