Basics of molecular dynamics. Equations of motion for MD simulations. The classical MD simulations boil down to numerically integrating Newton’s equations of motion for the particles. Lennard-Jones potential.
Advantages of using dimensionless units:
Classes of MD integrators:
Following are the equations required to calculate thermal conductivity:
Where Q is the heat flux
Where k is the thermal
Schematic diagram of the simulation box. Initial temperature is 300 K. Energy is added at the center of the top wall and removed from the bottom and side walls.
Calculated temperature profile in the Si substrate for a 0.5 nm diameter contact radius.