Multiscale modeling is a computational approach that connects different length and time scales to study complex systems more efficiently. In molecular simulations, fully atomistic models are often computationally expensive, making it difficult to capture long-term behaviors. Coarse-grained molecular dynamics (CGMD) simplifies atomic details by grouping atoms into larger particles, reducing computational costs while preserving essential physics. This approach enables the study of large-scale phenomena, such as polymer self-assembly, protein folding, and material deformation, which would be infeasible with fully atomistic simulations.
Coarse-grained molecular dynamics is widely applied in materials science, biophysics, and mechanical engineering. It helps investigate interface behavior, lubricant performance, and soft matter mechanics by capturing mesoscale interactions. In mechanical systems, CGMD can simulate the deformation of polymers, the behavior of lubricated contacts, and thermal transport in nanomaterials. By integrating CGMD with atomistic and continuum models, researchers can bridge molecular and macroscopic scales, enhancing the predictive capability of simulations and improving the design of advanced materials and mechanical systems.
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