• search hit 1 of 3
Back to Result List

COUPLING MOLECULAR DYNAMICS AND CONTINUA WITH WEAK CONSTRAINTS

Please always quote using this URN:urn:nbn:de:0296-matheon-8062
  • One of the most challenging problems in dynamic concurrent multiscale simulations is the reflectionless transfer of physical quantities between the different scales. In particular, when coupling molecular dynamics and finite element discretizations in solid body mechanics, often spurious wave reflections are introduced by the applied coupling technique. The reflected waves are typically of high frequency and are arguably of little importance in the domain where the finite element discretization drives the simulation. In this work, we provide an analysis of this phenomenon. Based on the gained insight, we derive a new coupling approach, which neatly separates high and low frequency waves. Whereas low frequency waves are permitted to bridge the scales, high frequency waves can be removed by applying damping techniques without affecting the coupled share of the solution. As a consequence, our new method almost completely eliminates unphysical wave reflections and deals in a consistent way with waves of arbitrary frequencies. The separation of wavelengths is achieved by employing a discrete $L^2$-projection, which acts as a low pass filter. Our coupling constraints enforce matching in the range of this projection. With respect to the numerical realization this approach has the advantage of a small number of constraints, which is computationally efficient. Numerical results in one and two dimensions confirm our theoretical findings and illustrate the performance of our new weak coupling approach.

Download full text files

Export metadata

Additional Services

Share in Twitter Search Google Scholar
Metadaten
Author:Konstantin Fackeldey, Dorian Krause, Rolf Krause, Christoph Lenzen
URN:urn:nbn:de:0296-matheon-8062
Referee:Peter Deuflhard
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2011/04/21
Release Date:2011/04/21
Tag:
Institute:Zuse Institute Berlin (ZIB)
MSC-Classification:65-XX NUMERICAL ANALYSIS / 65Zxx Applications to physics
82-XX STATISTICAL MECHANICS, STRUCTURE OF MATTER / 82Cxx Time-dependent statistical mechanics (dynamic and nonequilibrium)
Preprint Number:776
Verstanden ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.