An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

Thompson, Matthew W.; Dyatkin, Boris; Wang, Hsiu -Wen; Turner, C. Heath; Sang, Xiahan; Unocic, Raymond R.; Iacovella, Christopher R.; Gogotsi, Yury; van Duin, Adri C. T.; Cummings, Peter T.

doi:10.3390/c3040032

Title: An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

Journal Article · 23 October 2017 · C

DOI: https://doi.org/10.3390/c3040032 · OSTI ID:1468248

Thompson, Matthew W. ^[1]; Dyatkin, Boris ^[2];

^[3]; Turner, C. Heath ^[4];

^[5];

^[5]; Iacovella, Christopher R. ^[1]; Gogotsi, Yury ^[2]; van Duin, Adri C. T. ^[6]; Cummings, Peter T. ^[1]

Vanderbilt Univ., Nashville, TN (United States)
Drexel Univ., Philadelphia, PA (United States)
The Univ. of Tennessee/Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Alabama, Tuscaloosa, AL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
The Pennsylvania State Univ., University Park, PA (United States)

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. These properties make CDCs viable substrates in several energy-relevant applications, such as gas storage media, electrochemical capacitors, and catalytic supports. These materials are heterogenous, non-ideal structures and include several important parameters that govern their performance. Therefore, a realistic model of the CDC structure is needed in order to study these systems and their nanoscale and macroscale properties with molecular simulation. We report the use of the ReaxFF reactive force field in a quenched molecular dynamics routine to generate atomistic CDC models. The pair distribution function, pore size distribution, and adsorptive properties of this model are reported and corroborated with experimental data. Simulations demonstrate that compressing the system after quenching changes the pore size distribution to better match the experimental target. Ring size distributions of this model demonstrate the prevalence of non-hexagonal carbon rings in CDCs. Furthermore, these effects may contrast the properties of CDCs against those of activated carbons with similar pore size distributions and explain higher energy densities of CDC-based supercapacitors.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1468248

Journal Information:: C, Vol. 3, Issue 4; ISSN 2311-5629

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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