Details
| Original language | English |
|---|---|
| Pages (from-to) | 176-202 |
| Number of pages | 27 |
| Journal | International Journal for Numerical Methods in Engineering |
| Volume | 96 |
| Issue number | 3 |
| Publication status | Published - 19 Oct 2013 |
Abstract
An artificial damping force is introduced in the weak coupling between the molecular dynamics (MD) and finite element (FE) models, to reduce the reflection of the high-frequency motion that cannot be transmitted from the MD domain to the FE domain. We take advantage of the orthogonal property of the decomposed velocity in the weak coupling method and apply the damping force only to the high-frequency part, therefore minimizing its effect on the low-frequency part, which can be transmitted into the FE domain. The effectiveness of the damping method will be demonstrated by 1D numerical examples with linear force field applied to the atomistic model. In addition, we emphasize the importance of using the Arlequin energy interpolation, which is usually ignored in the weak coupling literature. Non-uniform rational basis spline functions have been used to interpolate the MD data for the weak coupling method, and the influence of changing the number and order of basis functions on the interpolation accuracy has been investigated numerically. For this work, we restrict our discussion to mechanical problems only, involving only mechanical energy terms (e.g., strain potential and kinetic energy).
Keywords
- Arlequin method, NURBS, Selective damping, Weak coupling
ASJC Scopus subject areas
- Mathematics(all)
- Numerical Analysis
- Engineering(all)
- General Engineering
- Mathematics(all)
- Applied Mathematics
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In: International Journal for Numerical Methods in Engineering, Vol. 96, No. 3, 19.10.2013, p. 176-202.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Selective damping method for the weak-Arlequin coupling of molecular dynamics and finite element method
AU - Shan, Wenzhe
AU - Nackenhorst, Udo
PY - 2013/10/19
Y1 - 2013/10/19
N2 - An artificial damping force is introduced in the weak coupling between the molecular dynamics (MD) and finite element (FE) models, to reduce the reflection of the high-frequency motion that cannot be transmitted from the MD domain to the FE domain. We take advantage of the orthogonal property of the decomposed velocity in the weak coupling method and apply the damping force only to the high-frequency part, therefore minimizing its effect on the low-frequency part, which can be transmitted into the FE domain. The effectiveness of the damping method will be demonstrated by 1D numerical examples with linear force field applied to the atomistic model. In addition, we emphasize the importance of using the Arlequin energy interpolation, which is usually ignored in the weak coupling literature. Non-uniform rational basis spline functions have been used to interpolate the MD data for the weak coupling method, and the influence of changing the number and order of basis functions on the interpolation accuracy has been investigated numerically. For this work, we restrict our discussion to mechanical problems only, involving only mechanical energy terms (e.g., strain potential and kinetic energy).
AB - An artificial damping force is introduced in the weak coupling between the molecular dynamics (MD) and finite element (FE) models, to reduce the reflection of the high-frequency motion that cannot be transmitted from the MD domain to the FE domain. We take advantage of the orthogonal property of the decomposed velocity in the weak coupling method and apply the damping force only to the high-frequency part, therefore minimizing its effect on the low-frequency part, which can be transmitted into the FE domain. The effectiveness of the damping method will be demonstrated by 1D numerical examples with linear force field applied to the atomistic model. In addition, we emphasize the importance of using the Arlequin energy interpolation, which is usually ignored in the weak coupling literature. Non-uniform rational basis spline functions have been used to interpolate the MD data for the weak coupling method, and the influence of changing the number and order of basis functions on the interpolation accuracy has been investigated numerically. For this work, we restrict our discussion to mechanical problems only, involving only mechanical energy terms (e.g., strain potential and kinetic energy).
KW - Arlequin method
KW - NURBS
KW - Selective damping
KW - Weak coupling
UR - http://www.scopus.com/inward/record.url?scp=84884678473&partnerID=8YFLogxK
U2 - 10.1002/nme.4544
DO - 10.1002/nme.4544
M3 - Article
AN - SCOPUS:84884678473
VL - 96
SP - 176
EP - 202
JO - International Journal for Numerical Methods in Engineering
JF - International Journal for Numerical Methods in Engineering
SN - 0029-5981
IS - 3
ER -