Publication on extension of the Capriccio method
We are delighted to announce the publication of “Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique” in the Journal of Chemical Theory and Computation:
https://doi.org/10.1021/acs.jctc.1c00940
This publication results from close cooperation with our colleagues from the Theoretical Physical Chemistry group at Technische Universität Darmstadt.
Together, we extended the Capriccio method to include a region of passive particles, denoted as fur, to address the transition from the local continuum description (FE) to nonlocal molecular dynamics (MD).
The fur layer suppresses any interface effects occurring due to the coupling at the MD-FE boundary.
This solution successfully reproduces structural and mechanical properties obtained under conventional periodic boundary conditions, such as density, stress, Young’s modulus, and Poisson’s ratio. Furthermore, we conduct a simple bending test to demonstrate the
Capriccio method’s capabilities regarding nonaffine deformations.
This extended coupling scheme forms the basis for future work on polymer fracture.