MD3

Non-Equilibrium Molecular Dynamics

Mark Roger

1. Direct NEMD
   • Poiseuille flow in slit-pores
   • Couette flow in slit-pores
   • dual control volume methods
2. Inhomogeneous synthetic field NEMD: Sinusoidal transverse force for obtaining wavevector and frequency dependent shear viscosity
3. Homogeneous synthetic field NEMD
   • General recipe
   • Color diffusion
   • Thermal conductivity
   • Shear viscosity (Dolls tensor and Sllod algorithms)
4. Pressure tensor for inhomogenous nonequilibrium fluids.
5. Thermostatting issues in NEMD