Equivalence analysis between quasi-coarse-grained and atomistic simulations

In recent years, mesoscale simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics (QCGD), have demonstrated promising potential for modeling crystalline systems. However, this study presents evidence that the spatiotemporal trajectories of coarse-grained systems produced by these methods are homothetic transformations of those in the corresponding molecular dynamics (MD) simulations, exhibiting a strict conjugacy between the two. In effect, current QCGD implementations represent a direct amplification of MD results across spatial and temporal scales, potentially limiting their ability to capture genuine scale-dependent effects. As a result, the conclusions drawn from related studies may warrant careful re-examination. This work further emphasizes the necessity of not only validating the consistency of mesoscale simulation methods with atomistic models, but also rigorously evaluating their capacity to accurately predict mesoscale physical phenomena.