ReaxFF: A Reactive Force Field for Hydrocarbons
نویسندگان
چکیده
Adri C. T. van Duin,†,| Siddharth Dasgupta,‡ Francois Lorant,§ and William A. Goddard III*,‡ Department of Fossil Fuels and EnVironmental Geochemistry, Drummond Building, UniVersity of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, Materials and Process Simulation Center, Beckman Institute (139-74), DiVision of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, and Institut Français du Pètrole, Geology and Geochemistry Research DiVision, 1-4 AVenue de Bois-Preau, 92852 Rueil-Malmaison, France
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