title: Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.
abstract: The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China. davidqian1943@gmail.com.
authors.forename: Wen
authors.initials: W
authors.lastname: Qian
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China.
authors.forename: Weibin
authors.initials: W
authors.lastname: Zhang
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China.
authors.forename: Hehou
authors.initials: H
authors.lastname: Zong
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China.
authors.forename: Guofang
authors.initials: G
authors.lastname: Gao
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhou
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, People's Republic of China.
authors.forename: Chaoyang
authors.initials: C
authors.lastname: Zhang
mesh_terms: D001392:Azocines / Q000737:chemistry*; D008956:Models, Chemical; D060739:Phonons
chemical_list: D001392:Azocines; C007950:octogen
keywords: Density functional theory (DFT); Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX); Phonon spectrum; Thermal property; Vibrational property