Dissipative particle dynamics (DPD) is one of the most efficient mesoscale coarse-grained
methodologies for modeling soft matter systems. Here, we comprehensively review the …

Shock loading takes materials from ambient conditions to extreme conditions of temperature
and nonhydrostatic stress on picosecond timescales. In molecular materials the fast loading …

Extensive density functional theory (DFT) calculation and data analysis on molecular and
crystal level features of 60 reported energetic materials (EMs) allowed us to define key …

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 …

All‐atom molecular dynamics (MD) and Eulerian continuum simulations, performed using
the LAMMPS and SCIMITAR3D codes, respectively, were used to study thermo‐mechanical …

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 …

We present an extension of the generalized energy-conserving dissipative particle dynamics
method (J. Bonet Avalos, et al., Phys Chem Chem Phys, 2019, 21, 24891–24911) to include …

Phonon transport plays a vital role in various applications of molecular crystals, such as
vibrational energy transfer in energetic materials during thermally-or shock-induced …

All-atom molecular dynamics (MD) simulations were used to study shock wave loading in
oriented single crystals of the highly anisotropic triclinic molecular crystal 1, 3, 5-triamino-2 …

The plastic behavior of the insensitive energetic molecular crystal 1, 3, 5-triamino-2, 4, 6-
trinitrobenzene (TATB) is investigated through molecular dynamics simulations. A recent …