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Wei Dong

 

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Through a series of recent investigations (see the references given below), Wei Dong has developed reliable reactive force fields for some surface reactions. The approach combining reactive force fields and molecular dynamics simulation increases tremendously computational efficiency (faster by 5 or 6 orders of magnitude compared to an ab initio molecular dynamics method). This opens very attractive perspectives for large-scale simulations of complex surface reactions. Investigations are being undertaken to study surface reactions involving poly-atomic molecules, supported catalysts, etc.).

 

Publications:

1) Y. Xiao, W. Dong and H. F. Busnengo, J. Chem. Phys. 132, 014704 (2010).

Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces.

2) Y. Xiao and W. Dong, Phys. Rev. B 83, 125418 (2011).

Molecular dynamics simulation of a complex reaction: The effect of coverage on H2 dissociation on Pd(111).

3) X. J. Shen, W. Dong, Y. Xiao and X. H. Yan, J. Chem. Phys. 135, 167101 (2011).

Comment on "Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces".