Continuum models for meso-scale simulations of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) guided by molecular dynamics: Pore collapse, shear bands, and hotspot temperature

Yen Thi Nguyen; Chukwudubem Okafor; Puhan Zhao; Oishik Sen; Catalin R. Picu; Tommy Sewell; H. S. Udaykumar

doi:10.1063/5.0232413

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Continuum models for meso-scale simulations of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) guided by molecular dynamics: Pore collapse, shear bands, and hotspot temperature

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Continuum models for meso-scale simulations of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) guided by molecular dynamics: Pore collapse, shear bands, and hotspot temperature

Yen Thi Nguyen, Chukwudubem Okafor, Puhan Zhao, Oishik Sen, Catalin R. Picu, Tommy Sewell and H. S. Udaykumar

Journal of applied physics, Vol.136(11), 114902

09/21/2024

DOI: 10.1063/5.0232413

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Abstract

Meso-scale calculations of energy localization and initiation in energetic material microstructures must capture the deformation and collapse of pores and high-temperature shear bands, which lead to hotspots. Because chemical reaction rates depend sensitively on temperature, predictive continuum models need to get the pore-collapse dynamics and resulting hotspot temperatures right; this imposes stringent demands on the fidelity of thermophysical model forms and parameters and on the numerical methods employed to perform high-resolution meso-scale calculations. Here, continuum material models for β-HMX are examined in the context of shock-induced pore collapse, treating predictions from all-atom molecular dynamics (MD) simulations as ground truth. Using atomistics-consistent material properties, we show that the currently available strength models for HMX fail to correctly capture pore collapse and hotspot temperatures. Insights from MD are then employed to advance a Modified Johnson–Cook (M-JC) strength model, which is shown to capture key aspects of the physics of shock-induced localization in HMX. The study culminates in a MD-guided strength model for β-HMX that produces continuum pore-collapse results in better alignment on several aspects with those predicted by MD, including pore-collapse mechanism and rate, shear-band formation in the collapse zone, and temperature, strain, and stress fields in the hotspot zone and the surrounding material. The resulting MD-informed/MD-determined M-JC model should improve the fidelity of meso-scale simulations to predict the detonation initiation of HMX-based energetic materials in microstructure-aware multi-scale frameworks.

Details

Title: Subtitle: Continuum models for meso-scale simulations of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) guided by molecular dynamics: Pore collapse, shear bands, and hotspot temperature
Creators: Yen Thi Nguyen - University of Iowa
Chukwudubem Okafor - Department of Mechanical and Industrial Engineering, The University of Iowa
Puhan Zhao - University of Missouri
Oishik Sen - University of Iowa
Catalin R. Picu - Rensselaer Polytechnic Institute
Tommy Sewell - University of Missouri
H. S. Udaykumar - University of Iowa
Resource Type: Journal article
Publication Details: Journal of applied physics, Vol.136(11), 114902
DOI: 10.1063/5.0232413
ISSN: 0021-8979
eISSN: 1089-7550
Publisher: AIP Publishing
Number of pages: 24
Grant note: FA9550-20-1-0205 / Air Force Office of Scientific Research (10.13039/100000181) FA9550-19-1-0318 / Air Force Office of Scientific Research (10.13039/100000181)
Language: English
Date published: 09/21/2024
Academic Unit: IIHR--Hydroscience and Engineering; Injury Prevention Research Center; Mechanical Engineering
Record Identifier: 9984704841502771

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