title: Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).
abstract: Bond stretching and three-center angle bending potentials have been developed to extend an existing rigid-bond 1,3,5-triamino-2,4,6-trinitrobenzene molecular dynamics force field [D. Bedrov, O. Borodin, G. D. Smith, T. D. Sewell, D. M. Dattelbaum, and L. L. Stevens, J. Chem. Phys. 131, 224703 (2009)] for simulations requiring fully flexible molecules. The potentials were fit to experimental vibrational spectra and electronic structure predictions of vibrational normal modes using a combination of zero kelvin eigenmode analysis for the isolated molecule and power spectra for the isolated molecule and crystal. A reverse non-equilibrium molecular dynamics method [F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997)] was used to obtain the room temperature, atmospheric pressure thermal conductivity along three directions in a well-defined, non-orthogonal basis. The thermal conductivity was found to be significantly anisotropic with values 1.13 ± 0.07, 1.07 ± 0.07, and 0.65 ± 0.03 W m(-1) K(-1) for directions nominally parallel to the a, b, and c lattice vectors, respectively.
authors: Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600, USA.
authors: Matthew P
authors: MP
authors: Kroonblawd
authors: Thomas D
authors: TD
authors: Sewell
mesh_terms: D016880:Anisotropy; D003460:Crystallization; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013814:Thermal Conductivity; D014301:Trinitrobenzenes / Q000737:chemistry*
chemical_list: D014301:Trinitrobenzenes; C512607:1,3,5-triamino-2,4,6-trinitrobenzene