ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin; Siddharth Dasgupta; François Lorant; William A. Goddard

doi:10.1021/jp004368u

journal article Sep 22, 2001

ReaxFF: A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin Siddharth Dasgupta François Lorant William A. Goddard

The Journal of Physical Chemistry A Vol. 105 No. 41 pp. 9396-9409 · American Chemical Society (ACS)

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Details

Published: Sep 22, 2001
Vol/Issue: 105(41)
Pages: 9396-9409

Authors

A

Adri C. T. van Duin

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

S

Siddharth Dasgupta

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

F

François Lorant

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

W

William A. Goddard

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

Cite This Article

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant, et al. (2001). ReaxFF: A Reactive Force Field for Hydrocarbons. The Journal of Physical Chemistry A, 105(41), 9396-9409. https://doi.org/10.1021/jp004368u

ReaxFF: A Reactive Force Field for Hydrocarbons

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