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Are finite elements appropriate for use in molecular dynamic simulations?

  • The applicability of finite elements for molecular dynamic simulations depends on both the structure’s dimensions and the underlying force field type. Shell and continuum elements describe molecular structures only in an average sense, which is why they are not subject of this paper. In contrast, truss and beam elements are potentially attractive candidates when it comes to accurately reproducingThe applicability of finite elements for molecular dynamic simulations depends on both the structure’s dimensions and the underlying force field type. Shell and continuum elements describe molecular structures only in an average sense, which is why they are not subject of this paper. In contrast, truss and beam elements are potentially attractive candidates when it comes to accurately reproducing the atomic interactions. However, special considerations are required for force fields that use not only two-body, but also multi-body potentials. For the example of bending and torsion energies it is shown how standard beam element models have to be extended to be equivalent to classical molecular dynamic simulations.show moreshow less

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Metadaten
Document Type:Article (reviewed)
Zitierlink: https://opus.hs-offenburg.de/790
Bibliografische Angaben
Title (English):Are finite elements appropriate for use in molecular dynamic simulations?
Author:Lutz NasdalaStaff MemberORCiDGND, Andreas Kempe, Raimund Rolfes
Year of Publication:2012
First Page:989
Last Page:1000
Parent Title (English):Composites Science and Technology
Volume:72
Issue:9
ISSN:0266-3538
DOI:https://doi.org/10.1016/j.compscitech.2012.03.008
Language:English
Inhaltliche Informationen
Institutes:Fakultät Wirtschaft (W)
Institutes:Bibliografie
Formale Angaben
Open Access: Closed Access 
Licence (German):License LogoUrheberrechtlich geschützt