BookMartin Oliver Steinhauser.
Summary: Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He covers various multiscale modeling approaches for high-performance ceramics, biological bilayer membranes, semi-flexible polymers, and human cancer cells. He demonstrates that the physics of shock waves, i.e., the investigation of material behavior at high strain rates and of material failure, has grown to become an important interdisciplinary field of research on its own. At the same time, progress in computer hardware and software development has boosted new ideas in multiscale modeling and simulation. Hence, bridging the length and time scales in a theoretical-numerical description of materials has become a prime challenge in science and technology. Contents Definition of Shock Waves Multiscale Modeling and Simulation in Hard Matter Shock Wave Failure in Granular Materials Coarse-Grained Modeling and Simulation of Macromolecules Laser-Induced Shock Wave Failure in Human Cancer Cells The Future of Multiscale Materials Modeling Target Groups Researchers and students in the fields of (bio- )physics, computational science, materials engineering, materials science, computer science, polymer chemistry, theoretical chemistry, nanoscience Material scientists, engineers The Author Dr. Martin O. Steinhauser works as Senior Scientist and Principal Investigator at the Fraunhofer Institute for High-Speed Dynamics/Ernst-Mach-Institut (EMI) in Freiburg, Germany.
Contents:
Intro; Preface; Contents; List of Figures; List of Tables; Part I. Shock wave physics, multiscale modeling and simulation;
1. Introduction;
2. What are shock waves?; 2
.1. Definition of shock waves; 2
.2. The hydrodynamic equations; 2
.3. Discontinuity surfaces; 2.3
.1. Rankine-Hugoniot jump conditions; 2
.4. Steepening of sound waves and Riemann characteristics; 2
.5. Change of thermodynamic variables across shock waves; 2
.6. General literature on shock waves;
3. Multiscale modeling and simulation; 3
.1. What is multiscale modeling?; 3
.2. Hierarchical length and time scales. 3
.3. Computer simulations as a research tool 3
.4. Simulation methods for different length and time scales; 3
.5. Computer programs and implementation details; 3.5
.1. Reduced simulation units; 3.5
.2. Shock wave generation; 3
.6. Coupling the atomic and continuum domain; 3.6
.1. Dissipative particle dynamics at constant energy; 3.6
.2. SPH approximation of the continuum; 3.6
.3. Macroscopic heat flow; 3
.7. Proof of principle: SPH/MD coupling in a shock tube; 3.7
.1. Shock tube: equilibrium properties; 3.7
.2. Shock tube: dynamic properties; Part II. Hard matter.
4. Shock wave failure in granular materials 4
.1. Polyhedral cell complexes and power diagrams; 4
.2. High-speed impact experiments in solids; 4
.3. DEM modeling of shock wave failure in granular materials; 4.3
.1. Interaction potentials; 4.3
.2. Starting configurations of the DEM model; 4.3
.3. Results and comparison with experiments; Part III. Soft matter;
5. Coarse-grained modeling and simulation of macromolecules; 5
.1. What is coarse-graining?; 5.1
.1. Coarse-graining of soft matter: polymers and biomacromolecules; 5.1
.2. Crossover scaling of linear, semiflexible polymers. 5
.2. Coarse-graining of lipid bilayer membranes5.2
.1. Lipid-lipid and lipid-water interactions; 5.2
.2. Distribution of the mass density; 5.2
.3. Phase diagram of our bilayer membrane model; 5.2
.4. Order parameter; 5.2
.5. Pair correlation function; 5.2
.6. Elastic modulus;
6. Laser-induced shock wave destruction of human tumor cells: experiments and simulations; 6
.1. The impact of shock waves on tumor cells; 6.1
.1. Preliminary tests of experimental setups for laser-induced shock wave generation; 6.1
.2. Hydrophone specification. 6
.2. Experiments on laser-induced shock wave destruction of U87 tumor cells 6.2
.1. Cell culture of U87 glioblastoma cell line; 6
.3. Photonic Doppler velocimetry (PDV); 6
.4. Results: shock wave damage in U87 tumor cells; 6
.5. Simulation of shock wave damage in coarse-grained models of membranes; 6.5
.1. Propagation of the shock wave; 6.5
.2. Membrane damage: membrane order parameter; 6.5
.3. Membrane damage: effects of shock wave speed and system size;
7. Final considerations; 7
.1. Shock wave physics and multiscale modeling; 7
.2. Multiscale modeling of granular matter.