Multiscale modeling, coarse-graining and shock wave computer simulations in materials science

Martin O. Steinhauser ^{1,2
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1.
Fraunhofer Institute for High-Speed Dynamics, Ernst-Mach-Institut, EMI, Eckerstrasse 4, 79104 Freiburg im Breisgau, Germany
2.
Department of Chemisty, Faculty of Science, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland

Received: 02 June 2017 Accepted: 03 September 2017 Published: 13 December 2017

Abstract
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My intention in this review article is to briefly discuss several major topics of presentday computational materials science in order to show their importance for state-of-the-art materials modeling and computer simulation. The topics I discuss are multiscale modeling approaches for hierarchical systems such as biological macromolecules and related coarse-graining techniques, which provide an efficient means to investigate systems on the mesoscale, and shock wave physics which has many important and interesting multi- and interdisciplinary applications in research areas where physics, biology, chemistry, computer science, medicine and even engineering meet. In fact, recently, as a new emerging field, the use of coarse-grained approaches for the simulation of biological macromolecules such as lipids and bilayer membranes and the investigation of their interaction with shock waves has become very popular. This emerging area of research may contribute not only to an improved understanding of the microscopic details of molecular self-assembly but may also lead to enhanced medical tumor treatments which are based on the destructive effects of High Intensity Focused Ultrasound (HIFU) or shock waves when interacting with biological cells and tissue; these are treatments which have been used in medicine for many years, but which are not well understood from a fundamental physical point of view.
- multiscale modeling,
- simulation,
- coarse-graining,
- membrane,
- molecular dynamics,
- dissipative particle dynamics,
- meshfree simulation,
- shock wave,
- computational science
Citation: Martin O. Steinhauser. Multiscale modeling, coarse-graining and shock wave computer simulations in materials science[J]. AIMS Materials Science, 2017, 4(6): 1319-1357. doi: 10.3934/matersci.2017.6.1319

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Abstract

My intention in this review article is to briefly discuss several major topics of presentday computational materials science in order to show their importance for state-of-the-art materials modeling and computer simulation. The topics I discuss are multiscale modeling approaches for hierarchical systems such as biological macromolecules and related coarse-graining techniques, which provide an efficient means to investigate systems on the mesoscale, and shock wave physics which has many important and interesting multi- and interdisciplinary applications in research areas where physics, biology, chemistry, computer science, medicine and even engineering meet. In fact, recently, as a new emerging field, the use of coarse-grained approaches for the simulation of biological macromolecules such as lipids and bilayer membranes and the investigation of their interaction with shock waves has become very popular. This emerging area of research may contribute not only to an improved understanding of the microscopic details of molecular self-assembly but may also lead to enhanced medical tumor treatments which are based on the destructive effects of High Intensity Focused Ultrasound (HIFU) or shock waves when interacting with biological cells and tissue; these are treatments which have been used in medicine for many years, but which are not well understood from a fundamental physical point of view.

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