The statistical mechanics basis and the practical implementation of Non-Equilibrium Molecular Dynamics are reviewed. The key point is that the real or fictitious mechanical perturbation F is always tailored in such a way that the extrapolated value of the ratio JIF in the limit of vanishing F, is the linear hydrodynamics transport coefficient of interest. Simple shear and various simple shearfree flows are simulated at the microscopic level for an atomic fluid at a single state point.
The statistical mechanics basis and the practical implementation of Non-Equilibrium Molecular Dynamics are reviewed. The key point is that the real or fictitious mechanical perturbation F is always tailored in such a way that the extrapolated value of the ratio JIF in the limit of vanishing F, is the linear hydrodynamics transport coefficient of interest. Simple shear and various simple shearfree flows are simulated at the microscopic level for an atomic fluid at a single state point.
The statistical mechanics basis and the practical implementation of Non-Equilibrium Molecular Dynamics are reviewed. The key point is that the real or fictitious mechanical perturbation F is always tailored in such a way that the extrapolated value of the ratio JIF in the limit of vanishing F, is the linear hydrodynamics transport coefficient of interest. Simple shear and various simple shearfree flows are simulated at the microscopic level for an atomic fluid at a single state point.