Journal of C Carbon Research Article An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics Matthew W. Thompson 1,2,* ID , Boris Dyatkin 3 ID , Hsiu-Wen Wang 4 ID , C. Heath Turner 5, Xiahan Sang 6 ID , Raymond R. Unocic 6 ID , Christopher R. Iacovella 1,2 ID , Yury Gogotsi 3 ID , Adri C. T. van Duin 7 ID and Peter T. Cummings 1,2 ID 1 Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA;
[email protected] (C.R.I.);
[email protected] (P.T.C.) 2 Vanderbilt Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235, USA 3 Department of Materials Science and Engineering and the A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, USA;
[email protected] (B.D.);
[email protected] (Y.G.) 4 Shull Wollan Center, The University of Tennessee/Oak National Laboratory, Oak Ridge, TN 37831, USA;
[email protected] 5 Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, AL 35487, USA;
[email protected] 6 Center for Nanophase Materials Sciences, Oak National Laboratory, Oak Ridge, TN 37831, USA;
[email protected] (X.S.);
[email protected] (R.R.U.) 7 Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, PA 16802, USA;
[email protected] * Correspondence:
[email protected]; Tel.: +1-615-322-8720 Received: 3 September 2017; Accepted: 10 October 2017; Published: 23 October 2017 Abstract: We report a novel atomistic model of carbide-derived carbons (CDCs), which are nanoporous carbons with high specific surface areas, synthesis-dependent degrees of graphitization, and well-ordered, tunable porosities.