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A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics

Research Group of Shock Waves in Soft and Biological Matter, Fraunhofer Ernst-Mach-Institute for High-Speed Dynamics (EMI), Eckerstrasse 4, 79104 Freiburg, Germany
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Int. J. Mol. Sci. 2009, 10(12), 5135-5216; https://doi.org/10.3390/ijms10125135
Received: 22 September 2009 / Revised: 23 October 2009 / Accepted: 19 November 2009 / Published: 1 December 2009
(This article belongs to the Special Issue Algorithms and Molecular Sciences)
This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular dynamics (MD) method. Here we survey in a tutorial-like fashion some key issues including several MD optimization techniques. Thereafter, computational examples for the capabilities of numerical simulations in materials research are discussed. We focus on recent results of shock wave simulations of a solid which are based on two different modeling approaches and we discuss their respective assets and drawbacks with a view to their application on multiscales. Then, the prospects of computer simulations on the molecular length scale using coarse-grained MD methods are covered by means of examples pertaining to complex topological polymer structures including star-polymers, biomacromolecules such as polyelectrolytes and polymers with intrinsic stiffness. This review ends by highlighting new emerging interdisciplinary applications of computational methods in the field of medical engineering where the application of concepts of polymer physics and of shock waves to biological systems holds a lot of promise for improving medical applications such as extracorporeal shock wave lithotripsy or tumor treatment. View Full-Text
Keywords: computational physics; modeling and simulation; multiscale methods; polymers; biopolymers; dendrimers; shock waves; lithotripsy; molecular dynamics computational physics; modeling and simulation; multiscale methods; polymers; biopolymers; dendrimers; shock waves; lithotripsy; molecular dynamics
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Steinhauser, M.O.; Hiermaier, S. A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics. Int. J. Mol. Sci. 2009, 10, 5135-5216.

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