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.…
Document Type: | Article (reviewed) |
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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): | Urheberrechtlich geschützt |