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Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions |
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| Authors: | Shi Yu Ruizhi Chu Xiao Li Guoguang Wu Xianliang Meng |
| Affiliation: | 1.Department of Chemical Engineering, China University of Mining & Technology, Xuzhou 221116, China; (S.Y.); (R.C.); (X.L.); (G.W.);2.Key Laboratory of Coal-Based CO2 Capture and Geological Storage, China University of Mining & Technology, Xuzhou 221116, China |
| Abstract: | |
| Keywords: | ReaxFF CPMD brown coal oxidation ab initio molecular dynamics |