Dissipative particle dynamics (DPD) belongs to a class of models and computational
algorithms developed to address mesoscale problems in complex fluids and soft matter in …

A numerical model is developed to study the shock wave ignition of octahydro-1, 3, 5, 7-
tetranitro-1, 3, 5, 7-tetrazocine (HMX) crystal. The model accounts for the coupling between …

Shock wave interactions with defects, such as pores, are known to play a key role in the
chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied …

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

Reactive force fields for molecular dynamics have enabled a wide range of studies in
numerous material classes. These force fields are computationally inexpensive compared …

We describe the development of a density-dependent transferable coarse-grain model of
crystalline hexahydro-1, 3, 5-trinitro-s-triazine (RDX) that can be used with the energy …

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 …

One of the crucial issues in modern ash chemistry is the realization of efficient and clean
coal conversion. Industrially, large-scale coal gasification technology is well known as the …

Developing temperature transferable coarse-grained (CG) models is essential for the
computational prediction of polymeric glass-forming (GF) material behavior, but their …

Coarse-graining is a molecular modeling technique in which an atomistic system is
represented in a simplified fashion that retains the most significant system features that …