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Secant-based multiscale constitutive modeling toward coupled homogenized finite element method and molecular dynamics for polycarbonate
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DOI：10.1016/j.mtcomm.2026.115578.png)
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Abstract
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• A secant-based multiscale constitutive modeling framework is proposed for coupled homogenized FEM–MD. • Secant modulus and transverse contraction are extracted directly from dynamic MD responses. • Pressure-controlled MD boundary conditions resolve FEM–MD natural boundary condition mismatch. • The secant formulation captures nonlinear and strain-dependent polymer behavior.
Keywords:
FEM
MD
Computational homogenization
Multiscale
Polycarbonate
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