This article discusses a significant advancement in computational atomic-scale mechanics, addressing the long-standing challenge of simulating the mechanical deformation of materials at experimentally relevant time scales. Traditional molecular dynamics (MD) methods are limited by their reliance on femtosecond-scale time steps, making it difficult to model low-frequency deformation processes. A new framework developed by researchers, incorporating nonaffine deformation theory, overcomes this limitation. By analyzing atomic displacements under mechanical equilibrium, the method accurately predicts the viscoelastic properties of materials like crosslinked epoxy polymer glass, achieving remarkable agreement with experimental data. This innovation, free of adjustable parameters, enables the identification of atomic and molecular vibrations critical to material stiffness and softness, offering potential for designing high-performance materials for technological applications.
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Virtual Lab Inc., the parent company of the Materials Square platform
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Email: gabriele@simulation.re.kr
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