Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals-Reference-Cited by-同舟云学术

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

Published:2016-02-14 Issue:6 Volume:144 Page:064501
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Kroonblawd Matthew P.¹,Sewell Thomas D.¹^ORCID,Maillet Jean-Bernard²

Affiliation:

1. Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600, USA

2. CEA, DAM, DIF, F-91297 Arpajon, France

Funder

Air Force Office of Scientific Research (AFOSR)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4941332

Reference39 articles.

1. Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom

2. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

3. Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe–Andersen equations of motion

4. Dissipative particle dynamics with energy conservation

5. A reduced model for shock and detonation waves. I. The inert case

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