Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 32
Calculating Reaction Energy Barrier of HCN Formation From CH2O With CuSSZ13 Zeolite Catalyst
Biomass-derived fuels are promising candidates to replace traditional fossil-based fuels for mobility and propulsion but ...
Engineering SciencesProcess Engineering, Technical Chemistry
Efficient Integration of Physically Enhanced Neural Networks in Particle-Resolved CFD Simulations of Industrial Packed-Bed Reactors
The investigation of novel or optimizing established processes is of paramount importance in chemical engineering in the ...
Engineering SciencesProcess Engineering, Technical Chemistry
Influence of Mixing Characteristics on Polymerization Reactors
The industrial production of high-density polyethylene (HDPE) through the catalytic polymerization of ethene is an ...
Engineering SciencesProcess Engineering, Technical Chemistry-
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures II
The polymerization of low-density polyethylene takes place at high temperatures and pressures up to 3000 bar. Under ...
Engineering SciencesProcess Engineering, Technical Chemistry 
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
Natural SciencesChemical Solid State and Surface Research
Quantification of Turbulent Coflow Effects on Liquid Fuel Atomization from a Pressure Swirl Atomizer
In response to the growing need for sustainable energy solutions and emission reduction, gas turbines offer a viable ...
Engineering SciencesProcess Engineering, Technical Chemistry-
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures
The low-density polyethylene polymerization process takes place at high pressure and temperatures. Knowledge of the ...
Engineering SciencesProcess Engineering, Technical Chemistry 
RUBI Simulation (Numerical Simulations on the Effect of an Electric Field on Nucleate Boiling in Microgravity)
Nucleate boiling is a very efficient heat transfer mechanism. It is used in a wide variety of applications on Earth ...
Engineering SciencesProcess Engineering, Technical Chemistry-
Scientific Machine Learning for Chemical Kinetics
Detailed multi-scale modelling provides in-depth insights into the complex phenomena of catalytic systems that typically ...
Engineering SciencesProcess Engineering, Technical Chemistry 
Influence of Mixing Processes on the Performance of High-Pressure Polymerization II
At industrial scale low-density polyethylene (LDPE) is produced at pressures up to 3000 bar in autoclave or tubular ...
Engineering SciencesProcess Engineering, Technical Chemistry
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
Engineering SciencesProcess Engineering, Technical ChemistryMaterials Science
Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction
The aim of the last project was to understand the CO2 activation over Au and Cu loaded ceria and bare indium oxide. In ...
Natural SciencesChemical Solid State and Surface Research
Influence of Mixing Processes on the Performance of High-Pressure Polymerization I
In industrial low-density polyethylene (LDPE) production, mixtures of organic peroxide initiators are used to start the ...
Engineering SciencesProcess Engineering, Technical Chemistry
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
Natural SciencesChemical Solid State and Surface Research
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
Natural SciencesChemical Solid State and Surface Research
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
Natural SciencesChemical Solid State and Surface Research
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
Natural SciencesChemical Solid State and Surface Research
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
Natural SciencesChemical Solid State and Surface Research
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
Trimethylamine-N-oxide (TMAO), a molecule known to stabilize proteins in harsh environments in aquatic organisms, has ...
Natural SciencesBiological Chemistry and Food Chemistry
A Generic 3D-Diverse Fragment Library for Crystallographic Screening and Drug Discovery
Ligand binding pockets differ regarding their shape and arrangement of potential interaction sites. Thus, we design a ...
Natural SciencesChemical Solid State and Surface Research-
Development and Implementation of New Methods for Crystal Structure Determination from Powder Diffraction Data
A new method for the determination of organic crystal structures from powder diffraction data has been developed. The ...
Natural SciencesChemical Solid State and Surface Research 
Dichtefunktionaltheoretische Berechnungen von Vibrationsspektren oberflächen-aktiver Moleküle
Eines der Hauptarbeitsgebiete unserer Gruppe ist die gezielte Modifikation von Oberflächen. Zu diesem Zweck setzen wir ...
Natural SciencesChemical Solid State and Surface Research-
Insight into Heterogeneous Catalysis through Simulation on the Atomic Level
Industrial chemistry intensively employs chlorine as oxidizing agent in a variety of organic chemical reactions, in ...
Engineering SciencesProcess Engineering, Technical Chemistry 
MnAs Nanocluster
Das Hauptaugenmerk unseres Forschungsprojektes ist die Simulation des Wachstums von Gold Atomen (Au) auf eine ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas-
Monte-Carlo-Simulationen der elektronischen Eigenschaften von Graphen
Das Projekt befasst sich mit der ab-initio Simulation der elektronischen Eigenschaften von Graphen (einem ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas 
Tunning the Magnetic Interaction Between Small Clusters on Metallic Surfaces by Means of Electric Fields
Small particles of magnetic transition metals open multiple perspectives of technological developments in storage media ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Turbulence in Rotating Shear Flows
Shear flows occur frequently in everyday life and arise whenever a fluid (gas or liquid) moves over a solid surface or ...
Natural SciencesChemical Solid State and Surface ResearchEngineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Turbulenzübergang in der Kanalströmung
Viele Strömungen zeigen Turbulenz, obwohl ihr laminares Profil stabil ist. Zum Beispiel die Kanalströmung, deren ...
Natural SciencesChemical Solid State and Surface ResearchEngineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Understanding the Mechanisms of Multidrug Transport Proteins
The Schäfer group is driven by the aim to understand life at the molecular level: can we describe biomolecular systems ...
Natural SciencesBiological Chemistry and Food Chemistry-
Untersuchung der Fehlordnungen in organischen Molekülkristallen
Als Standardverfahren zur Strukturbestimmung von Kristallen dient in erster Linie die Röntgenbeugung an Einkristallen ...
Natural SciencesChemical Solid State and Surface Research
