Reactive molecular dynamics simulations of thermal and shear-driven oligomerization

Accurate computation of shear viscosity from equilibrium molecular dynamics simulations

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Molecular dynamics simulations for the motion of evaporative droplets driven by thermal gradients along nanochannels.

For a one-component fluid on a solid substrate, a thermal singularity may occur at the contact line where the liquid-vapor interface intersects the solid surface. Physically, the liquid-vapor interface is almost isothermal at the liquid-vapor coexistence temperature in one-component fluids while the solid surface is almost isothermal for solids of high thermal conductivity. Therefore, a tempera...

Molecular Dynamics Simulations and Thermal Transport at the Nano-Scale

Hybrid Parallel Reactive Molecular Dynamics Simulations of HEHN Decomposition

This is simply an outline; the abstract will go here Keywords-thermal decomposition; HEHN; reactive molecular dynamics; hybrid parallelism;

Thermal decomposition of RDX from reactive molecular dynamics.

We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX [cyclic-[CH(2)N(NO(2))](3)] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increase...