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Table of 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 tool3.4. 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 materials4.1. 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 cells6.2.1. 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
3.3. Computer simulations as a research tool3.4. 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 materials4.1. 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 cells6.2.1. 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