Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

Srinivasan, Sriram Goverapet; Ganesh, Panchapakesan

doi:10.1021/jp510274e

Title: Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

Journal Article · Tue Jan 06 00:00:00 EST 2015 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp510274e· OSTI ID:1265324

Srinivasan, Sriram Goverapet ^[1]; Ganesh, Panchapakesan ^[2]

Pennsylvania State Univ., University Park, PA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In this paper, we report the development of a ReaxFF reactive potential that can accurately describe the chemistry and dynamics of carbon condensed phases. Density functional theory (DFT)-based calculations were performed to obtain the equation of state for graphite and diamond and the formation energies of defects in graphene and amorphous phases from fullerenes. The DFT data were used to reparametrize ReaxFF_CHO, resulting in a new potential called ReaxFF_C-2013. ReaxFF_C-2013 accurately predicts the atomization energy of graphite and closely reproduces the DFT-based energy difference between graphite and diamond, and the barrier for transition from graphite to diamond. ReaxFF_C-2013 also accurately predicts the DFT-based energy barrier for Stone–Wales transformation in a C₆₀(I_h) fullerene through the concerted rotation of a C₂ unit. Later, MD simulations of a C₁₈₀ fullerene using ReaxFF_C-2013 suggested that the thermal fragmentation of these giant fullerenes is an exponential function of time. An Arrhenius-type equation was fit to the decay rate, giving an activation energy of 7.66 eV for the loss of carbon atoms from the fullerene. Although the decay of the molecule occurs primarily via the loss of C₂ units, we observed that, with an increase in temperature, the probability of loss of larger fragments increases. Finally, the ReaxFF_C-2013 potential developed in this work, and the results obtained on fullerene fragmentation, provide an important step toward the full computational chemical modeling of coal pyrolysis, soot incandescence, high temperature erosion of graphitic rocket nozzles, and ablation of carbon-based spacecraft materials during atmospheric reentry.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265324

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 119, Issue 4; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 204 works

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