Add to ORKGWe propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactive force field to study chemical initiation under combined shear and compressive load. We apply it to predict the anisotropic initiation sensitivity observed experimentally for shocked pentaerythritol tetranitrate single crystals. For crystal directions known to be sensitive we find large stress overshoots and fast temperature increase that result in early bond-breaking processes whereas insensitive directions exhibit small stress overshoot, lower temperature increase, and little bond dissociation. These simulations confirm the model of steric hindrance to shear and capture the thermochemical processes dominating the phenomena of shear-induced...
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compress...
We develop strain-driven compression-expansion technique using molecular dynamics (MD) with reactive...
Molecular dynamics simulations of the chemical responses of shocked dislocation-contained and perfec...
We propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactiv...
Large-scale molecular dynamics simulations and the reactive force field ReaxFF were used to study sh...
We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation...
First-principles density functional theory (DFT) calculations have been used to obtain the constitut...
We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotrop...
We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotropi...
Experiments have shown that the shock sensitivity of a single crystal pentaerythritol tetranitrate (...
Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to deton...
To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials in...
To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials in...
Molecular dynamics simulations were used to study the mechanisms of shock-induced inelastic deformat...
We investigate shock response of single crystal and nanocrystalline pentaerythritol tetranitrate (PE...
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compress...
We develop strain-driven compression-expansion technique using molecular dynamics (MD) with reactive...
Molecular dynamics simulations of the chemical responses of shocked dislocation-contained and perfec...
We propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactiv...
Large-scale molecular dynamics simulations and the reactive force field ReaxFF were used to study sh...
We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation...
First-principles density functional theory (DFT) calculations have been used to obtain the constitut...
We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotrop...
We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotropi...
Experiments have shown that the shock sensitivity of a single crystal pentaerythritol tetranitrate (...
Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to deton...
To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials in...
To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials in...
Molecular dynamics simulations were used to study the mechanisms of shock-induced inelastic deformat...
We investigate shock response of single crystal and nanocrystalline pentaerythritol tetranitrate (PE...
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compress...
We develop strain-driven compression-expansion technique using molecular dynamics (MD) with reactive...
Molecular dynamics simulations of the chemical responses of shocked dislocation-contained and perfec...