TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Nasdala, Lutz
A1  - Kempe, Andreas
A1  - Rolfes, Raimund
T1  - Are finite elements appropriate for use in molecular dynamic simulations?
JF  - Composites Science and Technology
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.
Y1  - 2012
SN  - 0266-3538
SS  - 0266-3538
U6  - https://doi.org/10.1016/j.compscitech.2012.03.008
DO  - https://doi.org/10.1016/j.compscitech.2012.03.008
VL  - 72
IS  - 9
SP  - 989
EP  - 1000
ER  -