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

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

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"