Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations

TL;DR

This paper investigates the relationship between quasi-coarse-grained and atomistic simulations, revealing that current methods may only amplify molecular dynamics results without capturing true scale effects, thus necessitating careful validation.

Contribution

It provides an analysis of the equivalence and limitations of quasi-coarse-grained and atomistic simulation methods in modeling crystalline systems.

Findings

Coarse-grained trajectories correspond to specific molecular dynamics results.

Current methods may lack genuine scale effect modeling.

Re-evaluation of mesoscale simulation validation is necessary.

Abstract

In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales. However, this letter presents evidence suggesting that the spatiotemporal trajectories of coarse-grained systems generated by such simulation methods exhibit a complete correspondence with those of specific molecular dynamics systems. In essence, current coarse-grained simulation methods involve a direct amplification of the results obtained from molecular dynamics simulations across spatial and temporal scales, yet they may lack the capability to adequately capture authentic scale effects. Consequently, the findings of related studies warrant careful re-evaluation. Furthermore, this study underscores the importance of not only verifying the consistency of mesoscale simulation methods with microscopic simulations but also meticulously assessing their capability to accurately forecast mesoscale physical phenomena.