Note: Intro -- Preface -- Contents -- Part I Methods -- Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems -- 1 Introduction -- 2 Problem Formulation -- 2.1 Non-Ideal Gibbs Function -- 2.2 Stoichiometric Constraints -- 2.3 The Optimization Problem -- 3 Methodology for the Calculation of Chemical Equilibria -- 3.1 Reformulation of the Minimization Problem -- 3.2 Discretization of the H-Problem -- 3.3 Corrector Step -- 4 Automated Detection of Miscibility Gaps -- 5 Results -- 5.1 Gibbs Free Energy Minimization Using BePhaSys -- 5.2 Calculation of Two-Dimensional Phase Diagrams: Interpolation and Parallelization -- Appendix: The Gibbs Free Energy Function -- References -- LC-GAP: Localized Coulomb Descriptors for the Gaussian Approximation Potential -- 1 Introduction -- 2 Potential Energy Prediction Through Machine Learning -- 2.1 The GAP Framework and Gaussian Process Regression -- 2.2 Localized Coulomb Matrix Descriptors -- 3 Results -- 3.1 Comparison of Descriptor Functions on QM7 -- 3.2 Larger Datasets and Prediction of Multiple Properties -- 3.3 Distribution of Individual Atomic Contributions -- 4 Conclusions and Future Work -- References -- River Bed Morphodynamics: Metamodeling, Reliability Analysis, and Visualization in a Virtual Environment -- 1 Introduction -- 2 RBF Metamodel -- 3 Quantile Estimation -- 3.1 Sensitivity-Based Approach -- 3.1.1 First-Order Approximation -- 3.1.2 Second-Order Approximation -- 3.2 Monte Carlo -- 3.3 Weighted Monte Carlo -- 3.4 Quasi-Monte Carlo (QMC) -- 3.5 Quasi-Random Splines (QRS) -- 4 Numerical Tests -- 5 Visualization in Virtual Environment -- 6 Conclusion -- References -- Cooling Circuit Simulation I: Modeling -- 1 Introduction -- 2 Network -- 3 Water Pipes -- 3.1 Continuum Mechanics -- 3.2 Simplifying Assumptions -- 3.3 Discretization and Regularization -- 4 Further Devices. , 4.1 Resistors and Valves -- 4.2 Pumps -- 4.3 Heat Exchangers -- 5 Element Control -- 6 Conclusion -- References -- Part II Products -- Algebraic Multigrid: From Academia to Industry -- 1 Introduction -- 2 From Geometric to Algebraic Multigrid -- 3 The Early Phase of Algebraic Multigrid (1982-1987) -- 3.1 The First Documented AMG Application -- 3.2 The Basics of `Classical' AMG -- 4 The Renaissance of AMG (1995-2000) -- 4.1 Resumption of Major Research on AMG -- 4.2 Towards Industry -- 4.2.1 Computational Fluid Dynamics -- 4.2.2 Streamline Approach in Oil Reservoir Simulation -- 5 The Main AMG Development Phase (2000-Today) -- 5.1 The General Trend -- 5.2 Bridging the Gap -- 5.3 SAMG for Coupled PDE Systems -- 5.3.1 Unknown-Based Approach -- 5.3.2 Point-Based Approach -- 5.3.3 Status of the Solver Framework SAMG -- 6 Industry-Driven Applications -- 6.1 Semiconductor Applications -- 6.2 Multi-Ion Transport and Reaction -- 6.3 Oil Reservoir Simulation -- 6.3.1 The Reservoir Simulation Models -- 6.3.2 Fully Implicit Methods -- 7 Summary, Conclusions and Lessons Learned -- References -- Parallel Algebraic Multigrid -- 1 Introduction -- 2 Challenges Imposed by Parallel Computer Architectures -- 2.1 Single Core Performance: CPU Clock Speed and Memory Frequency -- 2.2 Multi-Core CPUs and Shared Memory Parallelism -- 2.2.1 Multi-Core and Memory Access -- 2.2.2 Intrinsically Serial Components -- 2.2.3 Race Conditions -- 2.2.4 Multiple Sockets -- 2.3 Distributed Memory Parallelism -- 3 How SAMG Counters the HPC Challenges -- 3.1 Tuning and Parallelization of Smoothing -- 3.2 Ruge-Stüben Coarsening -- 3.3 Coarse Grid Solution -- 4 SCAI's Parallel SAMG Solver Library -- References -- MpCCI: Neutral Interfaces for Multiphysics Simulations -- 1 Introduction -- 2 MpCCI CouplingEnvironment -- 2.1 Aero-Elasticity and Fluid-Structure-Interaction. , 2.1.1 Wing and Spoiler Design -- 2.1.2 Hydraulic Pump Layout -- 2.2 Thermal and Vibration Loads in Turbomachinery -- 2.2.1 Thermal Loads on Ceramic Impeller -- 2.2.2 Life-Time Estimation of Turbine Blades -- 2.3 Vehicle Dynamics and Nonlinear Component Behavior -- 2.3.1 Driving Over Obstacles -- 2.3.2 Wading Simulation for Off-Road Vehicles -- 2.4 Automotive Thermal Management -- 2.4.1 Automotive Thermal Management for Full Vehicles -- 2.4.2 Automotive Thermal Management for Vehicle Manifolds -- 2.5 Component Design in Electrical Engineering -- 2.5.1 Cooling of a 3-Phase Transformer -- 2.5.2 Electric Arc in Switching Devices -- 3 MpCCI FSIMapper -- 4 MpCCI Mapper Solution for Integrated Simulation Workflows -- 4.1 Passive Safety -- 4.2 Forming Tools and Material Properties -- 4.2.1 Lightweight Stamping Tools: Use Forming Loads in Structural Optimization -- 4.2.2 Validation of Material Model Parameters: Compare Forming Results and Experimental Data -- 4.3 Composite Structures and Plastic Components -- 4.3.1 CFRP Workflows: From Draping via Mulling and Curing to Structural Analysis -- 4.3.2 Structural Integrity of Blow Moulded Plastic Components -- 5 Conclusion -- References -- Cooling Circuit Simulation II: A Numerical Example -- 1 Introduction -- 2 Application -- 2.1 Cooling System -- 2.2 Circuit Basics and Example -- 3 Concept and Software -- 3.1 Framework and Components -- 3.2 Semi-Automatic Model Creation with Schemparser -- 3.3 Device Modeling and Sensor Mapping -- 3.4 Collection of Measurement Data with PowerDAM -- 3.5 Nonlinear Problem Setup and Solution with MYNTS -- 4 Numerical Tests -- 4.1 Simplified Heat Exchanger -- 4.2 Logarithmic Mean Temperature Difference -- 5 Conclusion -- References -- The LAMA Approach for Writing Portable Applications on Heterogenous Architectures -- 1 Introduction -- 2 LAMA -- 2.1 Heterogeneous Memory. , 2.2 Heterogeneous Kernel -- 2.3 Task Parallelism -- 2.4 Distributed Memory Support -- 2.5 Matrices and Vectors -- 2.6 Solver Framework -- 2.7 Extensibility and Maintainability -- 3 Performance Comparison -- 4 Summary -- Appendix -- Test Environment -- Test Matrices -- References -- ModelCompare -- 1 Introduction -- 2 Development History -- 3 Capabilities -- 3.1 Detection of Geometry Changes -- 3.2 Detection of MultiParts -- 3.3 Spotwelds and Rigid Body Elements -- 3.4 Detection of Material-ID and Thickness Changes -- 4 Outlook -- References -- Rapid Enriched Simulation Application Development with PUMA -- 1 Introduction -- 2 Partition of Unity Methods -- 3 PUMA Framework Design -- 4 Application Examples -- 5 Concluding Remarks -- References -- Part III Applications and Show Cases -- Applying CFD for the Design of an Air-Liquid Interface In-Vitro Testing Method for Inhalable Compounds -- 1 Introduction -- 2 In-Vitro Air-Liquid Interface -- 3 Simulating the Aerosol Conduction System -- 4 Simulating the Liquid Supply System -- 4.1 Clogging in Liquid Channels -- 5 Simulating an Aerosol Sampling Box -- 6 Conclusions -- References -- A Mapping Procedure for the Computation of Flow-Induced Vibrations in Turbomachinery -- 1 Introduction -- 2 Nonlinear Harmonic Method -- 3 Mapping of Pressure Excitations -- 3.1 Periodic Models and Nodal Diameters -- 3.2 Deriving Excitation and Responding Shape -- 3.3 Summary -- 4 Application Example -- 4.1 Harmonic CFD Simulation -- 4.2 Mapping -- 4.3 Harmonic Structural Analysis -- 5 Conclusion -- References -- Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids -- 1 Introduction -- 2 Computational Methods -- 2.1 Simulation Details -- 2.1.1 Technical Details -- 2.1.2 Force Field Development for [C2MIM][EtSO4] -- 2.2 Umbrella Sampling -- 3 Results and Discussion. , 3.1 Force Field Development for [C2MIM][EtSO4] -- 3.1.1 Density -- 3.1.2 Self-Diffusion Coefficients -- 3.1.3 Heat of Vaporization -- 3.1.4 Shear Viscosity -- 3.2 Free Energy Profiles -- 4 Outlook and Conclusion -- 4.1 Outlook: Towards Fully Automated Force Field Development -- 4.1.1 Case Study: Automated Parameterization of Ethylene Oxide -- 4.2 Conclusion -- References -- The cloud4health Project: Secondary Use of Clinical Data with Secure Cloud-Based Text Mining Services -- 1 Introduction -- 2 Developing a Secure Cloud-Solution for Medicine -- 2.1 Existing Cloud Solutions for Medicine -- 2.2 Requirements for Cloud Infrastructures Arising from Patient Data Processing -- 2.3 Security Mechanisms -- 2.4 Secure Cloud Infrastructure -- 2.4.1 Secure Clinical Gateway to the Cloud -- 2.4.2 Data Processing Flow -- 2.4.3 End-to-End Encryption -- 2.4.4 Multi-Tenancy and No Data Persistence -- 3 Clinical Text Mining Solutions -- 3.1 Short Literature Overview -- 3.2 General Architecture of the Text Mining Services -- 3.3 Overview Use Cases -- 3.3.1 General Use Case Process Model -- 3.4 Mining Endoprosthetic Surgery Reports -- 3.5 Mining Pathology Reports -- 4 Discussion -- References -- Dimensionality Reduction for the Analysis of Time Series Data from Wind Turbines -- 1 Introduction -- 2 Time Series Characteristics in Wind Energy -- 2.1 Numerical Simulations of Wind Turbines -- 2.2 Condition Monitoring of Wind Turbines -- 3 Exploration of Time Series Data from Numerical Simulations -- 3.1 Virtual Sensor Data from Wind Turbine Simulations -- 3.2 Nonlinear Dimensionality Reduction for Time Series Analysis -- 3.3 Diffusion Maps -- 3.4 Numerical Results -- 4 Anomaly Detection Based on Linear Dimensionality Reduction for Condition Monitoring Sensor Data from Wind Turbines -- 4.1 Sensor Data from Rotor Blades -- 4.1.1 Pre-processing. , 4.2 Anomaly Detection in Sensor Data.