Table 3.

Main simulation parameters.

Name	Example values in Section 3	Meaning
Reactor volume	800Å × 400Å × 600Å	Size of the reaction space
Reactor Shape	Cubic	Shape of the reaction space
Boundary conditions	Reflective	Boundary conditions can be reflective, harmonic or gran, for example
Initial states	Random or fixed	The initial state can be specified by exactly specifying components and their initial positions. Alternatively, the positions are generated randomly.
Simulation time	8 × 106 time-step	Duration of the simulation
Force	Leonard-Jones	The conservative force between particles additional to the friction. Other possibilities are EAM, hybrid LJor no interaction.