Vibrational and thermophysical properties of PETN from first principles

Thermophysical properties are urgently sought as input for meso- and continuum-scale modeling of energetic materials (EMs). However, experimental data are often limited as they cover a narrow region of specific pressures and temperatures. Such modeling of EMs can be greatly improved by inclusion of...

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Bibliographic Details
Main Authors: Gonzalez, Joseph M., Landerville, Aaron C., Oleynik, Ivan I.
Format: Conference Proceeding
Language:English
Subjects:
Density functional theory
Energetic materials
Equations of state
First principles
Free energy
Mathematical models
Modelling
PETN
Properties (attributes)
Thermal expansion
Thermophysical models
Thermophysical properties
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Summary:Thermophysical properties are urgently sought as input for meso- and continuum-scale modeling of energetic materials (EMs). However, experimental data are often limited as they cover a narrow region of specific pressures and temperatures. Such modeling of EMs can be greatly improved by inclusion of thermophysical properties over a wide range of pressures and temperatures, provided such data could be reliably obtained from theory. We demonstrate such a capability by calculating the PVT equation of state, heat capacities, and coefficients of thermal expansion for pentaerythritol tetranitrate (PETN) using first-principles density functional theory, which includes proper description of van der Waals interactions, zero-point energy and thermal contributions to free energy calculated using the quasi-harmonic approximation. Further, we investigate the evolution of the vibration spectrum of PETN as a function of pressure.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4971597