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Adaptive and coupled continuum-molecular mechanics simulations of amorphous materials
Tan, V. B. C., Deng, M., Lim, K.M. and Tay, T. E. (2007). Adaptive and coupled continuum-molecular mechanics simulations of amorphous materials. In: Veidt, Martin, Albermani, Faris, Daniel, Bill, Griffiths, John, Hargreaves, Doug, McAree, Ross, Meehan, Paul and Tan, Andy, Proceedings of the 5th Australasian Congress on Applied Mechanics (ACAM 2007). 5th Australasian Congress on Applied Mechanics (ACAM 2007), Brisbane, Australia, (447-451). 10-12 December, 2007.
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| Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials) |
| Name |
Description |
MIMEType |
Size |
Downloads |
C3.5.pdf
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Session C3.5: continuum-molecular mechanics: Tan papers |
application/pdf |
427.24KB |
23 |
| Author(s) |
Tan, V. B. C.
Deng, M.
Lim, K.M.
Tay, T. E.
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| Title of paper |
Adaptive and coupled continuum-molecular mechanics simulations of amorphous materials
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| Conference name |
5th Australasian Congress on Applied Mechanics (ACAM 2007)
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| Conference location |
Brisbane, Australia
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| Conference dates |
10-12 December, 2007
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| Proceedings title |
Proceedings of the 5th Australasian Congress on Applied Mechanics (ACAM 2007)
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| Editor(s) |
Veidt, Martin
Albermani, Faris
Daniel, Bill
Griffiths, John
Hargreaves, Doug
McAree, Ross
Meehan, Paul
Tan, Andy
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| Place published |
Brisbane
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| Publisher |
Engineers Australia
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| Publication date |
2007
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| Year available |
2008
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| Volume number |
1
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| ISBN |
0 8582 5862 5
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| Start page |
447
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| End page |
451
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| Total pages |
5
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| Collection year |
2007
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| Language |
eng
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| Abstract/Summary |
A method to reduce the degrees freedom in molecular mechanics simulation is presented. Although the approach is formulated for amorphous materials in mind, it is equally applicable
to crystalline materials. The method can be selectively applied to regions where molecular displacements are expected to be small while simultaneously using classical molecular mechanics (MM) for
regions undergoing large deformation. The accuracy and computational efficiency of the approach is demonstrated through the simulation of a polymer-like substrate being indented by a rigid
hemispherical indentor. The region directly below the indentor is modelled by classical molecular mechanics while the region further away has the degrees of freedom (DOFs) reduced by about 50
times. The results of automatically reverting regions of reduced DOFs back to classical MM also demonstrate the capability of performing adaptive simulations.
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| Subjects |
290501 Mechanical Engineering
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| Keyword(s) |
Pseudo amorphous cell
multiscale simulation
molecular simulation
adaptive simulations
amorphous materials
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