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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

 

课题组主页(Home Page)http://sun.sjtu.edu.cn

 

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 computational methods, we study molecular behaviors to explain and to predict macroscopic properties of materials, and to support design of new materials. The uniqueness of our researches is in development of new methods, mainly in molecular force field method, molecular dynamics and Monte Carlo simulation methods, and in deployment of these methods to study physical and chemical properties of materials. The materials we are interested include industrial chemicals, surfactants, polymers, zeolites and new porous materials. Our researches are funded 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 Property Simulation 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 force field and reactive force field

Simulation of rare-events using high efficiency molecular dynamics methods

Self-assembly and physical properties of surfactants in solution and on interfaces

Adsorption, diffusion and catalytic reactions of gas molecules in porous materials


Representative Publications—————————————

1. 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

2. 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

3. 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
4. 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.

5. 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.

6. 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

7. 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

8. 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

9. 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"




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