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I am working on the micro and nanoscale in a non-scientific sense; it's like mixing a bunch of red and blue marbles in a jar. I want to see the movement of molecules across the interface for the input of heat flux or temperature-like conditions I make as the heat input. I am doing the following simulation to identify the type of joint found at the atomic scale. The rest of the physical properties, like E, will be done by me.

I need help regarding software that can construct such a simulation for me.

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