Journal article
A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature
The Journal of chemical physics, Vol.131(22), pp.224703-224703
12/14/2009
DOI: 10.1063/1.3264972
PMID: 20001072
Abstract
Quantum chemistry-based dipole polarizable and nonpolarizable force fields have been developed for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular dynamics simulations of TATB crystals were performed for hydrostatic pressures up to 10 GPa at 300 K and for temperatures between 200 and 400 K at atmospheric pressure. The predicted heat of sublimation and room-temperature volumetric hydrostatic compression curve were found to be in good agreement with available experimental data. The hydrostatic compression curves for individual unit cell parameters were found to be in reasonable agreement with those data. The pressure- and temperature-dependent second-order isothermal elastic tensor was determined for temperatures between 200 and 400 K at normal pressure and for pressures up to 10 GPa on the 300 K isotherm. Simulations indicate considerable anisotropy in the mechanical response, with modest softening and significant stiffening of the crystal with increased temperature and pressure, respectively. For most properties the polarizable potential was found to yield better agreement with available experimental properties.
Details
- Title: Subtitle
- A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature
- Creators
- Dmitry Bedrov - University of UtahOleg Borodin - University of UtahGrant D. Smith - University of UtahThomas D. Sewell - University of MissouriDana M. Dattelbaum - Los Alamos National LaboratoryLewis L. Stevens - Los Alamos National Laboratory
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.131(22), pp.224703-224703
- Publisher
- Amer Inst Physics
- DOI
- 10.1063/1.3264972
- PMID
- 20001072
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Number of pages
- 13
- Grant note
- 20080015DR / LDRD FA9550-09-C-0110 / Air Force Office of Scientific Research, Department of the Air Force; United States Department of Defense; Air Force Office of Scientific Research (AFOSR) B341493 / Department of Energy, Lawrence Livermore National Laboratory; United States Department of Energy (DOE) Office of Naval Research 64285-001-08 S1 / LANL; United States Department of Energy (DOE); Los Alamos National Laboratory
- Language
- English
- Date published
- 12/14/2009
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics
- Record Identifier
- 9984365891002771
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