孫淮，美國華盛頓大學博士，上海交通大學化學化工學院教授，博士生導師。
基本介紹
- 中文名：孫淮
- 畢業院校：美國華盛頓大學
- 學位/學歷：博士
- 專業方向：釋和預測材料的巨觀現象，從而促進新材料的開發
- 職稱：上海交通大學教授
人物經歷,研究方向,研究項目,發布論文,
人物經歷
1982年四川大學化學系理學學士
1985年四川大學化學系物理化學碩士
1986年四川大學化學系任教
1986-1990年美國華盛頓大學物理化學博士
1990-2003年美國企業研究員、高級研究員、首席研究員
2003年上海交通大學教授
研究方向
用理論計算方法在微觀到介觀尺度上研究分子的結構與性質，解釋和預測材料的巨觀現象，從而促進新材料的開發。課題組研究的特點是開發新方法、主要是分子力學力場方法、分子動力學模擬方法和蒙特卡洛方法，並用以研究材料的物理化學性質。涉及的材料包括化工材料分子、表面活性劑分子溶液、高分子、沸石及新型微孔材料分子。課題組承擔了多項國家自然科學基金項目，國家重點基礎研究計畫（973）項目及企業科研發項目；強調理論聯繫實際，著力解決工業和實驗中的問題，在美國工業流體模擬挑戰賽（IFPSC）中取得了三次冠軍。
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).
研究項目
全原子力場、粗粒化力場和反應力場的開發
高效模擬小機率事件的分子動力學方法
表面活性劑分子在溶液和界面的自組裝及其物理性質
氣體分子在孔道材料里的吸附、擴散和催化反應
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
發布論文
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,
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.
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"
