Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Molecular dynamics (MD) simulations have emerged as an indispensable tool for elucidating the underlying atomistic mechanisms in sintering processes. By tracking individual atoms and their ...

While experimental screening of polymer libraries is time-consuming and costly, purely computational approaches have so far fallen short due to limited data availability and high computational demands ...