Thermal conduction in molecular materials using coarse grain dynamics: role of mass diffusion and quantum corrections for molecular dynamics simulations.

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

Thermal conductivity of diamond and related materials from molecular dynamics simulations

Based on the Green–Kubo relation from linear response theory, we calculated the thermal current autocorrelation functions from classical molecular dynamics ~MD! simulations. We examined the role of quantum corrections to the classical thermal conduction and concluded that these effects are small for fairly harmonic systems such as diamond. We then used the classical MD to extract thermal conduc...

CALTECH ASCI TECHNICAL REPORT 111 cit-asci-tr111 Thermal condicutivity of diamond and related materials from molecular dynamics simulations

Based on the Green–Kubo relation from linear response theory, we calculated the thermal current autocorrelation functions from classical molecular dynamics ͑MD͒ simulations. We examined the role of quantum corrections to the classical thermal conduction and concluded that these effects are small for fairly harmonic systems such as diamond. We then used the classical MD to extract thermal conducti...

Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model

 We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For both systems, the f...