We investigate the underlying mechanisms of chemical and physical processes in the surface and interface systems, and in particular we explore the structure-property relationship and unravel the principles of transport and reaction at molecular and micro nano scales. By integrating molecular modelling and computation with experimental measurement, we extend the basic theoretical framework of "transport-reaction coupling" to micro nano interface systems, hence providing accurate theoretical basis for the amplification and optimization of chemical processes and devices.

Shuangliang Zhao

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1. "Mesoscale structure, mechanism and regulation for green process of hydrogen peroxide reprocessing", Integrated Project of Major Research Program of NSFC, Co-PI, 2020/01-2021/12
2. ''Molecular diffusion kinetics of chemical reactions at coupled surfaces", General Project of NSFC, PI, 2019/01-2022/12
3. "Thermomechanical model construction and simulation prediction system integration of total component, total concentration and multi-temperature for giant chemical system of salt lake in Qaidam Basin", Integrated project of Qaidam Salt Lake Chemical Science Research Joint Fund of NSFC and Qinghai Provincial People's Government, Co-PI, 2018/01-2021/12
4. "Key problems of strengthening transfer and separation of pollutants in wastewater", Youth Science and Technology 973 Project of MOST, Co-PI, 2013/09-2018/08
5. "Multiscale density functional study of surface interface reactions", Major Research Program of NSFC, PI, 2015/01-2017/12
   
   
   

   ​Xiaofei Xu

   ​​I study the phase behaviors, dynamic features and interface/surface behaviors in complex polymeric fluids.  I develop classical density-functional theory with combining theories of thermodynamics and statistical mechanics with methods of molecular simulation.
   

   
   
   

   Peng Xie
   

   ​1. Development of Self-Consistent Reaction Density Functional Theory.

   2. Solvent regulation on formation and decomposition of gas hydrates.

   3. The reaction mechanism of transition metal catalyzed α-imino carbenes.
   
   
   

   Qingwei Gao
   
   

   ​I am interested in the unique microstructure of ions, small organic molecule, ionic liquid under nanoconfinement and trying to find out the influence of it on the properties of thermodynamics through molecular simulations. Gaining a fundamental understanding for applications of nano materials in catalysis, membrane processes, and energy storage, etc.
   

   
   
   ​Chongzhi Qiao
   
   

   ​​​​​Structured Thermodynamics and Machine Learning.
   
   
   
   

   Weiqiang Tang
   
   

   ​Structured thermodynamics

   1. Solvent effects on chemical reaction.

   2. Interfacial reaction-diffusion coupling at nanoscale.

   
   
   ​Zengxi Wei
   
   

   ​Zengxi Wei is a postdoctor in chemical engineering, and his research interests focus on computational simulation of new energy materials, density functional theory (DFT) calculation, molecular dynamics simulation, interface reaction and heat transfer coupling, etc.
   
   
   

   ​​Teng Zhao

   
   

   ​Modeling and applications of micro/nano-scale reaction/transfer processes.