6. Nanoscale heat transfer modeling

6.1 Molecular dynamics

The molecular dynamics method involves calculating the trajectories of all the atoms in a system, treating them as point masses subject to forces derived from the effective interaction potentials between atoms. Their trajectories are governed by the fundamental principle of dynamics (the product of mass and acceleration is equal to the force applied). To solve this equation, the initial positions and velocities of all the atoms in the system are given and numerically integrated. The forces and initial positions depend on the material. The initial velocities, on the other hand, are chosen arbitrarily, within the constraints of the system's total energy.

By knowing the evolution of positions, velocities and interaction forces over time,...