Single molecule simulation of diffusion and enzyme kinetics

This work presents a molecular-scale agent-based model for the simulation of enzymatic reactions at experimentally measured concentrations. The model incorporates stochasticity and spatial dependence, using diffusing and reacting particles with physical dimensions. We developed strategies to adjust and validate the enzymatic rates and diffusion coefficients to the information required by the computational agents, i.e., collision efficiency, interaction logic between agents, the time scale associated with interactions (e.g., kinetics), and agent velocity. Also, we tested the impact of molecular location (a source of biological noise) in the speed at which the reactions take place. Simulations were conducted for experimental data on the 2-hydroxymuconate tautomerase (EC 5.3.2.6, UniProt ID Q01468) and the Steroid Delta-isomerase (EC 5.3.3.1, UniProt ID P07445). Obtained results demonstrate that our approach is in accordance to existing experimental data and long-term biophysical and biochemical assumptions.

Development of an integrated approach to reliability management and operation

The research described in this thesis has been developed as a part of the Reliability and Field Data Management for Multi-component Products (REFIDAM) Project. This project was founded under the Applied Research Grants Scheme administered by Enterprise Ireland. The project was a partnership between Galway-Mayo Institute of Technology and Thermo King Europe. The project aimed to develop a system in order to manage the information required for reliability assessment and improvement of multi-component products, by establishing information flows within the company and information exchange with fleet users.

Mesoskopische Modellierung und Simulation logistischer Flusssysteme

Magdeburg, Univ., Fak. für Maschinenbau, Diss., 2011

Modellierung und Simulation polydisperser Wassernebel in der Brandbekämpfung unter Berücksichtigung stochastischer Parameter

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2011

Numerische Simulation der thermisch bedingten Werkstück-Abweichungen beim Drehen mit unterschiedlichen Kühlschmiermethoden

Zerspanung, Drehen, Kühlschmierung, Werkstücktemperatur, thermisch bedingte Abweichungen, FE-Modellierung, Inversaufgaben

Simulation der Drahtabkühlung nach dem Warmwalzen im Bereich der Luftkühlstrecke

Stelmor, Simulation, Drahtabkühlung, Luftkühlstrecke, Modell, Temperaturfeld, Wärmeübergang, Modellierung, Wärmeübergangskoeffizient

Solare Klimakälteerzeugung : Technologie, Erprobung und Simulation

Solar cooling, absorption chiller, latent heat storage, TRNSYS, simulation, ammonia, water

Numerische Simulation von Strömung und Massentransport in (elektro-)chromatographischen Systemen

Electrochromatography, numerical simulation, electrokinetics, electroosmosis, parallel computing

Flame simulation in rotary kilns using computational fluid dynamics

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2011

Process simulation of lime calcination in mixed feed shaft kilns

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2012

Direct numerical simulation of turbulent flames on parallel computers

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2012

Numerische Simulation dendritischen Kristallwachstums

Dendritic Growth, Stefan-Problem, Finite-Element-Method, Level-Set-Method

Component oriented method for simulation of multibody dynamics

Modular modelling, dynamics simulation, multibodies, O(N) method, closed loops, post-stabilization

Dynamic process simulation of limestone calcination in normal shaft kilns

Limestone, calcination, normal shaft kiln, process simulation, temperature profiles

vertex effect in polycrystalline materials : simulation, a macroscopic model, and structural application

Polycrystal Plasticity, Yield-Vertex, Corner, Vertex-Effect, Microscale, Macroscale, Multiaxial, Torsional Buckling, Cruciform Column