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|Title:||Multiscale modeling of amorphous materials with adaptivity||Authors:||Tan, V.B.C.
|Issue Date:||2009||Citation:||Tan, V.B.C., Deng, M., Tay, T.E., Lim, K.M. (2009). Multiscale modeling of amorphous materials with adaptivity. IUTAM Bookseries 13 : 37-42. ScholarBank@NUS Repository. https://doi.org/10.1007/978-1-4020-9557-3_5||Abstract:||We present a method to reduce the degrees freedom (DOF) in molecular mechanics simulation. Although it is formulated particularly for amorphous materials, it is also equally applicable to crystalline materials. Concurrent multiscale simulation is carried out by reducing the DOF in regions where displacement gradients are 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 domain of polymerlike macromolecular chains stretched to fracture. The region around an initial slit in the polymer is modelled by classical molecular mechanics while the region further away has the degrees of freedom (DOFs) reduced by about 50 times. The simulations are adaptive in that regions of reduced DOFs are automatically reverted back to classical MM in-situ when deformation gradients become high. © Springer Science+Business Media B.V. 2009.||Source Title:||IUTAM Bookseries||URI:||http://scholarbank.nus.edu.sg/handle/10635/51628||ISBN:||9781402095566||ISSN:||18753507||DOI:||10.1007/978-1-4020-9557-3_5|
|Appears in Collections:||Staff Publications|
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