4.6 Article

Thermal conductivity tensor of β-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β-HMX) as a function of pressure and temperature

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Applied

Complete Equations of State for Cyclotetramethylene Tetranitramine

Marc J. Cawkwell et al.

Summary: Complete equations of state for the volumetric deformation of beta-HMX have been derived from its Helmholtz free energy, with dispersion-corrected density functional theory calculations used to compute normal mode frequencies. The calculated frequencies were used to generate tabular and approximate models for the equations of state, both based on a set of Debye models. The resulting equations were applied to calculate the thermophysical properties of beta-HMX and compared in detail.

PROPELLANTS EXPLOSIVES PYROTECHNICS (2021)

Article Chemistry, Physical

Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT

X. Bidault et al.

Summary: The study introduces a pragmatic energy correction method for molecular crystals, significantly improving the accuracy of predicting thermal and mechanical properties of high-explosive molecular crystals compared to previous models. The method shows promise in predicting properties for a wide range of computationally designed molecular crystals and co-crystals.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Applied

Thermal conductivity of energetic materials

Zachary D. Lawless et al.

JOURNAL OF ENERGETIC MATERIALS (2020)

Article Physics, Applied

Dislocation energy and line tension in molecular crystal cyclotetramethylene tetranitramine (β-HMX)

Mohammad Khan et al.

JOURNAL OF APPLIED PHYSICS (2020)

Article Materials Science, Multidisciplinary

A molecular dynamics simulation study of thermal conductivity anisotropy in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)

Rezvan Chitsazi et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2020)

Proceedings Paper Materials Science, Multidisciplinary

Anisotropic Thermal Conductivity and Elasticity of RDX Using Impulsive Stimulated Thermal Scattering

J. D. Lazarz et al.

SHOCK COMPRESSION OF CONDENSED MATTER - 2019 (2020)

Article Computer Science, Interdisciplinary Applications

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal-crystal interfaces

Matthew P. Kroonblawd et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Chemistry, Multidisciplinary

Temperature dependence of thermal expansion tensors of energetic materials

Nadezhda B. Bolotina et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2015)

Article Materials Science, Multidisciplinary

A method to calculate the thermal conductivity of HMX under high pressure

Y. Long et al.

PHILOSOPHICAL MAGAZINE (2012)

Article Thermodynamics

Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX)

Sergei Izvekov et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2011)

Article Crystallography

Thermal Expansion of HMX

Jeffrey R. Deschamps et al.

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY (2011)

Article Chemistry, Physical

Vibrational and thermodynamic properties of β-HMX: A first-principles investigation

Zhongqing Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Physics, Condensed Matter

A direct method to calculate thermal conductivity and its application in solid HMX

Y. Long et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Materials Science, Multidisciplinary

Complex superlattice unit cell designs for reduced thermal conductivity

E. S. Landry et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Multidisciplinary

Structure and bonding in β-HMX-characterization of a trans-annular N---N interaction

Elizabeth A. Zhurova et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Thermodynamics

Detonation waves in PBX 9501

R. Menikoff

COMBUSTION THEORY AND MODELLING (2006)

Article Chemistry, Physical

Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics

MM Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Thermodynamics

Thermal conductivity decomposition and analysis using molecular dynamics simulations - Part II. Complex silica structures

AJH McGaughey et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2004)

Article Chemistry, Physical

A molecular dynamics simulation study of elastic properties of HMX

TD Sewell et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Comparison of atomic-level simulation methods for computing thermal conductivity

PK Schelling et al.

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Thermal conductivity of diamond and related materials from molecular dynamics simulations

JW Che et al.

JOURNAL OF CHEMICAL PHYSICS (2000)