A5015075789- Scientific Computing and Data Management
- Soil and Unsaturated Flow
- NMR spectroscopy and applications
- Clay minerals and soil interactions
- Protein Structure and Dynamics
- Ferroelectric and Negative Capacitance Devices
- Extraction and Separation Processes
- Reservoir Engineering and Simulation Methods
- Spectroscopy and Quantum Chemical Studies
- Advanced Battery Materials and Technologies
- Machine Learning and Algorithms
- Advancements in Battery Materials
- Machine Learning in Materials Science
- Advanced NMR Techniques and Applications
- Business Process Modeling and Analysis
- CO2 Sequestration and Geologic Interactions
Technical University of Denmark
2024
University of Copenhagen
2021-2022
Developing new technologies for carbon sequestration and long-term storage is important. Clay minerals are interesting in this context as they low-cost, naturally abundant, can adsorb considerable amounts of CO2, present sites anthropogenic carbon. Here, to better understand the intercalation mechanisms CO2 dehydrated hydrated synthetic Na-fluorohectorite clay, we have combined powder X-ray diffraction, inelastic quasi-elastic neutron scattering, density functional theory calculations. For...
To enable fast, resource efficient development and broad scale deployment of high accuracy Machine-Learned Interatomic Potentials (MLIPs) with minimum expert involvement, we introduce CURATOR, an autonomous batch active learning workflow for constructing MLIPs. CURATOR integrates state the art models, uncertainty quantification techniques, selection algorithms user defined labeling chemical-structure space exploration methods data compute learning. We also developed a novel gradient...
Flexible and dynamic workflow manager with an emphasis on ease of use powerful modular workflows.
Using a minimal model approach for interpreting the intermediate scattering function, F(Q, t), to analyze quasi-elastic neutron (QENS) data from interlayer water as function of temperature in 2D-layered clay minerals montmorillonite (Mt) and hectorite (Ht) clear difference behavior was observed. This related polarization effect induced on molecules by both exchangeable cation surface charge within interlayer. Although crucial improving wide range industrial applications clays well explaining...
Triphylite NaFePO4 emerges as a promising solution for sodium secondary batteries due to its abundant constituent elements and high energy density, making it attractive sustainable storage applications. However, the direct synthesis of triphylite is hindered by thermal metastability. In this study, we propose an oxygen-powered production method heterosite FePO4, desodiated form NaFePO4, derived from LiFePO4. Oxygen gas serves oxidizing agent delithiating LiFePO4, closed-loop process has been...
Workflow managers play a critical role in the efficient planning and execution of complex workloads. A handful these already exist within world computational materials discovery, but their dynamic capabilities are somewhat lacking. The PerQueue workflow manager is answer to this need. By utilizing modular building blocks define explicitly before starting, can give better overview while allowing full flexibility high dynamism. To exemplify its usage, we present four use cases at different...
Quasi-elastic neutron scattering (QENS) from bulk-water at 300 K, measured on the IRIS backscattering spectrometer (ISIS, UK), is interpreted using jump diffusion model (JDM), a “minimalistic” multi-timescale relaxation (MRM) and molecular dynamics simulations (MD). In case of MRM data analysis performed in time domain, where intermediate function described by stretched Mittag-Leffler function, E α (−(| t |/ τ ) ). This displays an asymptotic power law decay contains exponential as special (...