Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations
arxiv(2024)
摘要
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.
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