Hybrid multiscale simulation of ring polymer melts linking MD-derived stresses to a Cahn-Hilliard-Navier-Stokes model with FEM stability proofs and effective-force replication of phase segregation.
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Reviews and provides numerical analysis for three classes of methods to compute transport coefficients in molecular dynamics, including error estimates and variance reduction techniques.
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Hybrid multiscale method for polymer melts: analysis and simulations
Hybrid multiscale simulation of ring polymer melts linking MD-derived stresses to a Cahn-Hilliard-Navier-Stokes model with FEM stability proofs and effective-force replication of phase segregation.
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Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics
Reviews and provides numerical analysis for three classes of methods to compute transport coefficients in molecular dynamics, including error estimates and variance reduction techniques.