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, William A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Scopus citations

Abstract

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).

Original languageEnglish (US)
Title of host publicationSHOCK COMPRESSION OF CONDENSED MATTER - 2005
Subtitle of host publicationProceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages581-584
Number of pages4
DOIs
StatePublished - 2006
EventSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Baltimore, MD, United States
Duration: Jul 31 2005Aug 5 2005

Publication series

NameAIP Conference Proceedings
Volume845 I
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
CountryUnited States
CityBaltimore, MD
Period7/31/058/5/05

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Van Duin, A. C. T., Zybin, S. V., Chenoweth, K., Zhang, L., Han, S. P., Strachan, A., & Goddard, W. A. (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 (pp. 581-584). (AIP Conference Proceedings; Vol. 845 I). https://doi.org/10.1063/1.2263389