Details
| Original language | English |
|---|---|
| Pages (from-to) | 989-1000 |
| Number of pages | 12 |
| Journal | Composites science and technology |
| Volume | 72 |
| Issue number | 9 |
| Publication status | Published - 19 Mar 2012 |
Abstract
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 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.
Keywords
- A. Carbon nanotubes, C. Computational mechanics, C. Finite element analysis (FEA), C. MDFEM, C. Modeling
ASJC Scopus subject areas
- Materials Science(all)
- Ceramics and Composites
- Engineering(all)
- General Engineering
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In: Composites science and technology, Vol. 72, No. 9, 19.03.2012, p. 989-1000.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Are finite elements appropriate for use in molecular dynamic simulations?
AU - Nasdala, Lutz
AU - Kempe, Andreas
AU - Rolfes, Raimund
N1 - Funding information: The authors acknowledge funding by the Helmholtz Association of German Research Centres. The Institute of Structural Analysis (ISD) is member of its virtual institute “Nanotechnology in Polymer Composites”. ISD is also member of the Laboratory of Nano and Quantum Engineering (LNQE), the support of which is gratefully acknowledged.
PY - 2012/3/19
Y1 - 2012/3/19
N2 - 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 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.
AB - 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 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.
KW - A. Carbon nanotubes
KW - C. Computational mechanics
KW - C. Finite element analysis (FEA)
KW - C. MDFEM
KW - C. Modeling
UR - http://www.scopus.com/inward/record.url?scp=84860321675&partnerID=8YFLogxK
U2 - 10.1016/j.compscitech.2012.03.008
DO - 10.1016/j.compscitech.2012.03.008
M3 - Article
AN - SCOPUS:84860321675
VL - 72
SP - 989
EP - 1000
JO - Composites science and technology
JF - Composites science and technology
SN - 0266-3538
IS - 9
ER -