High explosive ignition through chemically activated nanoscale shear bands
MP Kroonblawd, LE Fried - Physical Review Letters, 2020 - APS
Shock initiation and detonation of high explosives is considered to be controlled through hot
spots, which are local regions of elevated temperature that accelerate chemical reactions …
spots, which are local regions of elevated temperature that accelerate chemical reactions …
Extemporaneous mechanochemistry: Shock-wave-induced ultrafast chemical reactions due to intramolecular strain energy
Regions of energy localization referred to as hotspots are known to govern shock initiation
and the run-to-detonation in energetic materials. Mounting computational evidence points to …
and the run-to-detonation in energetic materials. Mounting computational evidence points to …
Sensitivity of the shock initiation threshold of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) to nuclear quantum effects
Approximating the dynamics of atomic nuclei with classical equations of motion in molecular
dynamics (MD) simulations causes an overprediction of the specific heat and omits zero …
dynamics (MD) simulations causes an overprediction of the specific heat and omits zero …
Interplay of mechanochemistry and material processes in the graphite to diamond phase transformation
The manifestation of intramolecular strains in covalent systems is widely known to
accelerate chemical reactions and open alternative reaction paths. This process is …
accelerate chemical reactions and open alternative reaction paths. This process is …
Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell
Mechanochemistry of glycine under compression and shear at room temperature is
predicted using quantum-based molecular dynamics (QMD) and a simulation design based …
predicted using quantum-based molecular dynamics (QMD) and a simulation design based …
Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are
attractive methods for obtaining quantum simulation data at longer time and length scales …
attractive methods for obtaining quantum simulation data at longer time and length scales …
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions
Proteinogenic amino acids can be produced on or delivered to a planet via impacting abiotic
sources and consequently were likely present before the emergence of life on Earth …
sources and consequently were likely present before the emergence of life on Earth …
Chemical degradation pathways in siloxane polymers following phenyl excitations
We use ensembles of quantum-based molecular dynamics simulations to predict the
chemical reactions that follow radiation-induced excitations of phenyl groups in a model …
chemical reactions that follow radiation-induced excitations of phenyl groups in a model …
[HTML][HTML] Time resolved x-ray diffraction in shock compressed systems
The availability of pulsed x rays on short timescales has opened up new avenues of
research in the physics and chemistry of shocked materials. The continued installation of …
research in the physics and chemistry of shocked materials. The continued installation of …
Many-body mechanochemistry: Intra-molecular strain in condensed matter chemistry
B Hamilton, A Strachan - 2022 - chemrxiv.org
Mechanical forces acting on atoms or molecular groups can alter chemical kinetics and
decomposition paths. So called mechanochemistry has been proposed to influence a variety …
decomposition paths. So called mechanochemistry has been proposed to influence a variety …