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Our group focuses on computer modeling in material sciences. Using quantum chemistry methods, molecular force fields, molecular dynamics and Monte Carlo simulation methods, we predict physical and chemical properties of materials.

Most of our works are based on force field technologies. We develope a transferable, extensible, accurate and module (TEAM) force field, investigate ways to make coarse grained force field from TEAM force field, and develope reactive force fields in ReaxFF framework.

In order to obtain reliable simulation data, we develop enhanced sampling techniques such as aMD and REMD. This is very important for simulation of chemcial reacitons in solution and surfactants/polymers self-assembly.

The properties we concern are: Thermodynamic properties of complex fluids such as surfactant, polymers and ionic liquids; chemical reactions in condense phases; adsorption, diffusion and separation of small gas molecules in porous materials such as zeolites and MOFs.

News
2017-09-10
Congratulations to Prof. Sun for winning the second prize of "teaching and educating award" certified by Shanghai Jiao Tong University!
2017-05-06
Joined the outside sports for graduate students
2017-04-05
Congratulations on Ma Jie's Master and Shen Zhe's Ph.D graduation
2016-09-27
Congratulations on Yang chunwei's Ph.D graduation
2016-08-24
Congratulations on Xin liang's Ph.D graduation
2016-07-14
The 4th International Conference on Molecular Simulation will be held in Shanghai, China, from October 23rd-26th 2016
2016-07-13
Warmest congratulations on Yalu Chen's Ph.D career
2016-07-05
A farewell party for outstanding graduate Rukeya
2016-07-04
Group Photo on the 30th Chinese Chemical Society Congress at Dalian, China
2016-01-08
A farewell party was held for Dariusz Frydel
© Sun Group, 2017