Molecular dynamics and finite elements: an approach to couple different worlds

Beitrag bei einer Tagung


Details zur Publikation

Autorinnen und Autoren: Pfaller S, Possart G, Steinmann P
Verlag: Wiley
Verlagsort: Erlangen, Germany
Jahr der Veröffentlichung: 2014
Band: 14
Tagungsband: PAMM
Seitenbereich: 569-570
Sprache: Englisch


Abstract


The procedure proposed here couples a continuum with a particle region by introducing an overlapping bridging domain where both regions exchange information. Beyond existing methods, the particle region is computed by Molecular Dynamics (MD) at finite temperature, using a code that has been developed by our co-workers of the Theoretical Physical Chemistry Group at TU Darmstadt. It is also used in the wide field of physical chemistry for various approaches. In contrast to MD procedures employing periodic boundary conditions (PBC), stochastic boundary conditions (SBC) allow for the definition of static anchor points. These additional artificial particles are coupled to the continuum part and serve as information transmitter. The continuum is treated classically by the Finite Element Method (FEM) which has been adapted based on the Arlequin and the bridging domain method. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Pfaller, Sebastian Dr.-Ing.
Lehrstuhl für Technische Mechanik
Possart, Gunnar Dr.-Ing.
Lehrstuhl für Technische Mechanik
Steinmann, Paul Prof. Dr.-Ing.
Lehrstuhl für Technische Mechanik


Zitierweisen

APA:
Pfaller, S., Possart, G., & Steinmann, P. (2014). Molecular dynamics and finite elements: an approach to couple different worlds. In PAMM (pp. 569-570). Erlangen, Germany, DE: Erlangen, Germany: Wiley.

MLA:
Pfaller, Sebastian, Gunnar Possart, and Paul Steinmann. "Molecular dynamics and finite elements: an approach to couple different worlds." Proceedings of the GAMM 2014, Erlangen, Germany Erlangen, Germany: Wiley, 2014. 569-570.

BibTeX: 

Zuletzt aktualisiert 2018-18-10 um 22:10