Refine
Departments, institutes and facilities
- Fachbereich Ingenieurwissenschaften und Kommunikation (87)
- Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) (80)
- Fachbereich Informatik (22)
- Zentrum für Innovation und Entwicklung in der Lehre (ZIEL) (6)
- Institute of Visual Computing (IVC) (4)
- Institut für funktionale Gen-Analytik (IFGA) (3)
- Fachbereich Angewandte Naturwissenschaften (2)
- Fachbereich Wirtschaftswissenschaften (2)
- Fachbereich Sozialpolitik und Soziale Sicherung (1)
- Internationales Zentrum für Nachhaltige Entwicklung (IZNE) (1)
Document Type
- Article (72)
- Conference Object (29)
- Preprint (8)
- Part of a Book (6)
- Report (4)
- Contribution to a Periodical (1)
- Doctoral Thesis (1)
- Other (1)
Year of publication
Keywords
- Lattice Boltzmann Method (4)
- Molecular dynamics (4)
- Force field (3)
- Numerical optimization (3)
- polyethylene (3)
- Automatic Differentiation (2)
- Computational fluid dynamics (2)
- Extrusion blow molding (2)
- High-performance computing (2)
- Hydrogen storage (2)
- Lennard-Jones potential (2)
- Molecular modeling (2)
- Molecular simulation (2)
- Monte Carlo (2)
- Pytorch (2)
- Semi-Lagrangian (2)
- Simulation (2)
- crystallization (2)
- ionic liquids (2)
- local chain orientation (2)
- mesoscale coarse-graining (2)
- molecular dynamics (2)
- quantum mechanics (2)
- relaxation (2)
- 3D printing (1)
- ACPYPE (1)
- AMBER (1)
- Access regulation (1)
- Adams-Moulton (1)
- Adaptive resolution schemes (1)
- Alkane (1)
- Antibiotics resistance (1)
- Atmosphere flow (1)
- Atomistic force fields (1)
- Automation (1)
- Automotive (1)
- BDF (1)
- Bachelor’s program (1)
- Basis set (1)
- Bayesian optimization (1)
- Beta strands (1)
- CAE metadata structures (1)
- Carbohydrate (1)
- Compressible (1)
- Compressible flows (1)
- Crystallinity (1)
- Cubature (1)
- Databases, Chemical (1)
- Draw ratio (1)
- Efficiency (1)
- Engineering (1)
- Extensible (1)
- Flow control (1)
- Flow direction (1)
- Fluid Dynamics (1)
- Flux coefficient (1)
- Force field parameters (1)
- Forklifts (1)
- GROW (1)
- Gauss–Hermite quadrature (1)
- Glycam06 (1)
- Gradient-based algorithms (1)
- Gromacs (1)
- High-resolution displays (1)
- Hydrocarbon (1)
- Integrative simulation (1)
- Interdisciplinary education (1)
- Internet (1)
- Introductury project (1)
- Kinetic theory (1)
- Lattice Boltzmann (1)
- Lattice Boltzmann Method Code (1)
- Lattice Boltzmann method (1)
- Lattice-Boltzmann methods (1)
- Lennard-Jones parameters (1)
- MP2.5 (1)
- Machine Learning (1)
- Machine learning (1)
- Membrane protein (1)
- Meso-scale simulation (1)
- Metal hydride (1)
- Metal hydride storage (1)
- Modelling (1)
- Models, Molecular (1)
- Modular software packages (1)
- Mold temperature (1)
- Molecular models (1)
- Molecular rotation (1)
- Molekulardynamik (1)
- Molekulare Simulation (1)
- Monte-Carlo simulation (1)
- Monte-Carlo-Simulation (1)
- Multi-drug efflux (1)
- Multiphase flow (1)
- Multiscale modeling (1)
- Navier-Stokes equation (1)
- Neural networks (1)
- New study course (1)
- Nonbonded scaling factor (1)
- Ocean flow (1)
- Off-lattice Boltzmann (1)
- Optimization (1)
- Organic compounds and Functional groups (1)
- Orthotropic material behavior (1)
- Outer membrane channel (1)
- Parameter optimization (1)
- Peer teaching (1)
- Physical property prediction (1)
- Principal component analysis (1)
- Process dependent material parameters (1)
- Protein folding (1)
- Quality diversity (1)
- Quantum mechanical methods (1)
- Rube Goldberg machine (1)
- SCRUM (1)
- Scientific workflows (1)
- Shan-Chen model (1)
- Simplex optimization (1)
- Simulations (1)
- Soft matter (1)
- Software (1)
- Spurious velocity (1)
- Statistical Physics (1)
- Storage modulus (1)
- Stratified flow (1)
- Study entrants (1)
- Sustainability (1)
- Sustainable engineering (1)
- Taylor-Green (1)
- Taylor–Green vortex (1)
- Thermodynamic data (1)
- Thermodynamics (1)
- Thermodynamische Stoffdaten (1)
- Turbulence (1)
- Unstructured grid (1)
- Vapor–liquid equilibrium (1)
- Visualization (1)
- YASP (1)
- amino acids (1)
- atomistic models (1)
- biaxial stretching (1)
- braking (1)
- complete basis set limit (1)
- complex problems (1)
- cross-disciplinary (1)
- data management (1)
- derivative-free optimization (1)
- design process (1)
- digital manufacturing (1)
- diversity (1)
- driver assistance system (1)
- driver interface (1)
- electrical bicycle drive unit (1)
- employability (1)
- endoscopy (1)
- evaluation (1)
- first-semester students (1)
- force field (1)
- force field development (1)
- force field parameterization (1)
- force fields (1)
- fuel (1)
- gradient-based algorithms (1)
- hands-on experiences (1)
- holistic learning (1)
- hydrocarbon (1)
- interactions (1)
- intercultural learning (1)
- interdisciplinary projects (1)
- international (1)
- learning outcomes (1)
- lipid (1)
- local optimization (1)
- magnetic hyperthermia (1)
- magnetic nanoparticles (1)
- models (1)
- molecular simulations (1)
- mp2 (1)
- multi-body dynamic simulation (1)
- multi-solution optimization (1)
- multiscale parameterization (1)
- multistep (1)
- neural networks (1)
- noise, vibration, and harshness (1)
- non-linear projection (1)
- numerical optimisation (1)
- objective function (1)
- octane (1)
- ontology (1)
- orientation behavior (1)
- pancreatic cancer (1)
- peer-assisted learning (1)
- peptides (1)
- power spectrum (1)
- practical learning (1)
- pre-optimization (1)
- problem based learning (1)
- professors as mentors (1)
- professors as tutors (1)
- propan-2-ol (1)
- proteins (1)
- racing (1)
- replica (1)
- semantic technologies (1)
- shrinkage (1)
- simulation (1)
- simulation process (1)
- smoothing procedures (1)
- sparse grids (1)
- stability (1)
- structural dynamics (1)
- student activating approaches (1)
- temporal discretization (1)
- tensile test (1)
- thermo-mechanical properties (1)
- time integration (1)
- trapezoidal rule (1)
- uniaxial stretching (1)
- vehicle dynamics (1)
- water dimer (1)
- weighting factors (1)
- wind nuisance (1)
This study investigates the initial stage of the thermo-mechanical crystallization behavior for uni- and biaxially stretched polyethylene. The models are based on a mesoscale molecular dynamics approach. We take constraints that occur in real-life polymer processing into account, especially with respect to the blowing stage of the extrusion blow-molding process. For this purpose, we deform our systems using a wide range of stretching levels before they are quenched. We discuss the effects of the stretching procedures on the micro-mechanical state of the systems, characterized by entanglement behavior and nematic ordering of chain segments. For the cooling stage, we use two different approaches which allow for free or hindered shrinkage, respectively. During cooling, crystallization kinetics are monitored: We precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influence crystallization behavior. Our models reveal that the main stretching direction dominates microscopic states of the different systems. We are able to show that crystallization mainly depends on the (dis-)entanglement behavior. Nematic ordering plays a secondary role.
Ressourceneffiziente Optimierung von Hohlkörpern aus Kunststoff mittels Multiskalensimulation
(2017)
In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature.
Ressourceneffiziente Optimierung von Hohlkörpern aus Kunststoff mittels Multiskalensimulation
(2017)
Die mechanischen Eigenschaften von extrusionsblasgeformten Kunststoffhohlkörpern hängen wesentlich von den vom Verarbeitungsprozess beeinflussten Materialeigenschaften ab. Ziel der dargestellten Untersuchung ist, prozessabhängige Materialkennwerte in Simulationsprogrammen zu berücksichtigen und damit deren Vorhersagegenauigkeit zu erhöhen. Hierzu ist die Schaffung einer Schnittstelle zwischen Prozess- und Bauteilsimulation notwendig. Darüber hinaus wird vorgestellt, wie Simulationen auf Mikroebene (molekulardynamische Simulationen) genutzt werden können, um Materialkennwerte ohne die Durchführung eines Realexperiments zu ermitteln.
Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.