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
AErOmAt Abschlussbericht
(2020)
Das Projekt AErOmAt hatte zum Ziel, neue Methoden zu entwickeln, um einen erheblichen Teil aerodynamischer Simulationen bei rechenaufwändigen Optimierungsdomänen einzusparen. Die Hochschule Bonn-Rhein-Sieg (H-BRS) hat auf diesem Weg einen gesellschaftlich relevanten und gleichzeitig wirtschaftlich verwertbaren Beitrag zur Energieeffizienzforschung geleistet. Das Projekt führte außerdem zu einer schnelleren Integration der neuberufenen Antragsteller in die vorhandenen Forschungsstrukturen.
In this contribution, we perform computer simulations to expedite the development of hydrogen storages based on metal hydride. These simulations enable in-depth analysis of the processes within the systems which otherwise could not be achieved. That is, because the determination of crucial process properties require measurement instruments in the setup which are currently not available. Therefore, we investigate the reliability of reaction values that are determined by a design of experiments.
Specifically, we first explain our model setup in detail. We define the mathematical terms to obtain insights into the thermal processes and reaction kinetics. We then compare the simulated results to measurements of a 5-gram sample consisting of iron-titanium-manganese (FeTiMn) to obtain the values with the highest agreement with the experimental data. In addition, we improve the model by replacing the commonly used Van’t-Hoff equation by a mathematical expression of the pressure-composition-isotherms (PCI) to calculate the equilibrium pressure.
Finally, the parameters’ accuracy is checked in yet another with an existing metal hydride system. The simulated results demonstrate high concordance with experimental data, which advocate the usage of approximated kinetic reaction properties by a design of experiments for further design studies. Furthermore, we are able to determine process parameters like the entropy and enthalpy.
The lattice Boltzmann method (LBM) is an efficient simulation technique for computational fluid mechanics and beyond. It is based on a simple stream-and-collide algorithm on Cartesian grids, which is easily compatible with modern machine learning architectures. While it is becoming increasingly clear that deep learning can provide a decisive stimulus for classical simulation techniques, recent studies have not addressed possible connections between machine learning and LBM. Here, we introduce Lettuce, a PyTorch-based LBM code with a threefold aim. Lettuce enables GPU accelerated calculations with minimal source code, facilitates rapid prototyping of LBM models, and enables integrating LBM simulations with PyTorch's deep learning and automatic differentiation facility. As a proof of concept for combining machine learning with the LBM, a neural collision model is developed, trained on a doubly periodic shear layer and then transferred to a different flow, a decaying turbulence. We also exemplify the added benefit of PyTorch's automatic differentiation framework in flow control and optimization. To this end, the spectrum of a forced isotropic turbulence is maintained without further constraining the velocity field.
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.
Abschlussbericht zum BMBF-Fördervorhaben Enabling Infrastructure for HPC-Applications (EI-HPC)
(2020)