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Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions

van Duin, Adri C. T. and Zybin, Sergey V. and Chenoweth, Kimberley and Zhang, Luzheng and Han, Si-Ping and Strachan, Alejandro and Goddard, William A., III (2006) Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 581-584. ISBN 0-7354-0341-4.

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Understanding the response of energetic materials (EM) to thermal or shock loading at the atomistic level demands a highly accurate description of the reaction dynamics of multimillion-atom systems to capture the complex chemical and mechanical behavior involved: nonequilibrium energy/mass transfer, molecule excitation and decomposition under high strain/heat rates, formation of defects, plastic flow, and phase transitions. To enable such simulations, we developed the ReaxFF reactive force fields based on quantum mechanics (QM) calculations of reactants, products, high-energy intermediates and transition states, but using functional forms suitable for large-scale molecular dynamics simulations of chemical reactions under extreme conditions. The elements of ReaxFF are: - charge distributions change instantaneously as atomic coordinates change, - all valence interactions use bond orders derived uniquely from the bond distances which in turn describe uniquely the energies and forces, - three body (angle) and four body (torsion and inversion) terms are allowed but not required, - a general "van der Waals" term describes short range Pauli repulsion and long range dispersion interactions, which with Coulomb terms are included between all pairs of atoms (no bond or angle exclusions), - no environmental distinctions are made of atoms involving the same element; thus every carbon has the same parameters whether in diamond, graphite, benzene, porphyrin, allyl radical, HMX or TATP. ReaxFF uses the same functional form and parameters for reactive simulations in hydrocarbons, polymers, metal oxides, and metal alloys, allowing mixtures of all these systems into one simulation. We will present an overview of recent progress in ReaxFF developments, including the extension of ReaxFF to nitramine-based (nitromethane, HMX) and peroxide-based (TATP) explosives. To demonstrate the versatility and transferability of ReaxFF, we also present applications to silicone polymer poly-dimethylsiloxane (PDMS).

Item Type:Book Section
Related URLs:
URLURL TypeDescription DOIArticle
van Duin, Adri C. T.0000-0002-3478-4945
Han, Si-Ping0000-0002-2213-4953
Strachan, Alejandro0000-0002-4174-9750
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 American Institute of Physics. Issue Date: 28 July 2006. Funding for this work was provided by DARPA-PROM, ONR, and ARO-MURI grants.
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:explosions; shock wave effects; quantum theory; organic compounds; molecular dynamics method
Series Name:AIP Conference Proceedings
Issue or Number:845
Classification Code:PACS: 02.70.Ns, 34.20.-b, 81.05.Qk, 82.20.Wt, 82.33.Vx, 82.40.Fp
Record Number:CaltechAUTHORS:DUIaipcp06
Persistent URL:
Official Citation:Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions Adri C. T. van Duin, Sergey V. Zybin, Kimberley Chenoweth, Luzheng Zhang, Si-Ping Han, Alejandro Strachan, and William A. Goddard III, AIP Conf. Proc. 845, 581 (2006), DOI:10.1063/1.2263389
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5138
Deposited By: Archive Administrator
Deposited On:03 Oct 2006
Last Modified:24 Nov 2020 00:41

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