Journal ArticleDOI
Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field
Dmitry Bedrov,Chakravarthy Ayyagari,Grant D. Smith,Thomas D. Sewell,Ralph Menikoff,Joseph M. Zaug +5 more
TLDR
In this paper, molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7,7-tetranitro-α-, and δ-HMX.Abstract:
Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B, 103 (1999) 3570 ] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δ-HMX showed good agreement with the available experimental data. For the case of β-HMX, anisotropic sound speeds were calculated from the molecular dynamics simulation-predicted elastic coefficients and compared with recent Impulsive Stimulated Light Scattering (ISLS) sound speed measurements. The level of agreement is encouraging.read more
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Constituent properties of HMX needed for mesoscale simulations
Ralph Menikoff,Thomas D. Sewell +1 more
TL;DR: In this article, constitutive properties of the explosive HMX needed for mesoscale simulations are discussed and experimental data reviewed, and results from molecular dynamics simulations of some p....
Journal ArticleDOI
A molecular dynamics simulation study of elastic properties of HMX
TL;DR: In this article, the isothermal elastic properties for β-, α-, and δ-octahydro-1,3,5,7,7-tetranitro- 1, 3, 5, 7, 7 -tetrazocine (HMX) polymorphs were calculated at room temperature and atmospheric pressure, and the elastic tensor was compared to one based on a fit to sound speed data yielding reasonably good agreement.
Journal ArticleDOI
Simulations of High-Pressure Phases in RDX
TL;DR: The pressure-dependent atomic structure, mechanical properties, and transition behavior of the energetic molecular crystal hexahydro-1,3,5-trinitro-s-triazine is described reasonably well.
Journal ArticleDOI
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading
TL;DR: In this article, the propagation of shock waves normal to (111) in the energetic molecular crystal cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular dynamics simulations.
Journal ArticleDOI
A coarse-grain force field for RDX: Density dependent and energy conserving.
Joshua D. Moore,Brian C. Barnes,Sergei Izvekov,Martin Lísal,Michael S. Sellers,DeCarlos E. Taylor,John K. Brennan +6 more
TL;DR: A density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method and accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.
References
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Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
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Theory of elasticity
TL;DR: The theory of the slipline field is used in this article to solve the problem of stable and non-stressed problems in plane strains in a plane-strain scenario.
Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
Journal ArticleDOI
Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
Book
Theory of elasticity
TL;DR: The equilibrium of rods and plates Elastic waves Dislocations Thermal conduction and viscosity in solids Mechanics of liquid crystals Index as discussed by the authors The equilibrium of rod and plate elastic waves Elastic waves