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Cited by 566

The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.

ReaxFF-l g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

Liu, Lianchi, Liu, Yi, Zybin, Sergey V., Sun, Huai, Goddard, William A.·2011·The Journal of Physical Chemistry A
DOI 10.1021/jp201599t
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Abstract

The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP) are well-known not to account adequately for the London dispersion (van der Waals attraction) so important in molecular solids, leading to equilibrium volumes for molecular crystals ~10-15% too high. The ReaxFF reactive force field is based on fitting such DFT calculations and suffers from the same problem. In the paper we extend ReaxFF by adding a London dispersion term with a form such that it has low gradients (lg) at valence distances leaving the already optimized valence interactions intact but behaves as 1/R(6) for large distances. We derive here these lg corrections to ReaxFF based on the experimental crystal structure data for graphite, polyethylene (PE), carbon dioxide, and nitrogen and for energetic materials: hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX), pentaerythritol tetranitrate (PETN), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), and nitromethane (NM). After this dispersion correction the average error of predicted equilibrium volumes decreases from 18.5 to 4.2% for the above systems. We find that the calculated crystal structures and equation of state with ReaxFF-lg are in good agreement with experimental results. In particular, we examined the phase transition between α-RDX and γ-RDX, finding that ReaxFF-lg leads to excellent agreement for both the pressure and volume of this transition occurring at ~4.8 GPa and ~2.18 g/cm(3) density from ReaxFF-lg vs 3.9 GPa and ~2.21 g/cm(3) from experiment. We expect ReaxFF-lg to improve the descriptions of the phase diagrams for other energetic materials.

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Metadata

Authors
Liu, L., Liu, Y., Zybin, S. V., Sun, H., & Goddard, W. A.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2011-09-21
Volume
115
Issue
40
Pages
11016-11022
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp201599t
OpenAlex
W2048726254
Cited by
566
References
24
FWCI
5.73
Type
journal article
Language
en
Open access
closed

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