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

Abstract

My intention in this review article is to briefly discuss several major topics of presentdaycomputational materials science in order to show their importance for state-of-the-art materialsmodeling and computer simulation. The topics I discuss are multiscale modeling approaches forhierarchical systems such as biological macromolecules and related coarse-graining techniques, whichprovide an effcient means to investigate systems on the mesoscale, and shock wave physics whichhas many important and interesting multi- and interdisciplinary applications in research areas wherephysics, 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 biologicalmacromolecules such as lipids and bilayer membranes and the investigation of their interaction withshock waves has become very popular. This emerging area of research may contribute not only toan improved understanding of the microscopic details of molecular self-assembly but may also leadto enhanced medical tumor treatments which are based on the destructive effects of High IntensityFocused Ultrasound (HIFU) or shock waves when interacting with biological cells and tissue; theseare treatments which have been used in medicine for many years, but which are not well understoodfrom a fundamental physical point of view.

Keywords

• multiscale modeling
• simulation
• coarse-graining
• membrane
• molecular dynamics
• dissipative particle dynamics
• meshfree simulation
• shock wave
• computational science