A5038532558- Advanced Battery Materials and Technologies
- Particle Dynamics in Fluid Flows
- Spectroscopy and Quantum Chemical Studies
- Fuel Cells and Related Materials
- Fluid Dynamics and Heat Transfer
- Electrostatics and Colloid Interactions
- Machine Learning in Materials Science
- Nanomaterials and Printing Technologies
- Solid-state spectroscopy and crystallography
- Advancements in Battery Materials
- Infection Control and Ventilation
- Nanopore and Nanochannel Transport Studies
- Advanced Battery Technologies Research
- Membrane-based Ion Separation Techniques
- Geophysical and Geoelectrical Methods
- Inhalation and Respiratory Drug Delivery
Universität Ulm
2023-2024
Freie Universität Berlin
2021
The evaporation of droplets is an important process not only in industrial and scientific applications, but also the airborne transmission viruses other infectious agents. We derive analytical semi-analytical solutions coupled heat mass diffusion equations within a spherical droplet ambient vapor phase that describe aqueous free containing nonvolatile solutes. Our results demonstrate solute-induced water vapor-pressure reduction considerably slows down dominates solute-concentration...
Offering a compelling combination of safety and cost-effectiveness, water-in-salt (WiS) electrolytes have emerged as promising frontiers in energy storage technology. Still, there is strong demand for research development efforts to make these ripe commercialization. Here, we present first-principles-based molecular dynamics (MD) study addressing detail the properties sodium triflate WiS electrolyte Na-ion batteries. We developed workflow based on machine learning (ML) potential derived from...
The dielectric constant and the viscosity of water at interface hydrophilic surfaces differ from their bulk values, it has been proposed that deviation is caused by strong electric field high ion concentration in interfacial layer. We calculate dependence electrolytes on salt concentration. Incorporating field-dependent extended Poisson–Boltzmann Stokes equations, we electro-osmotic mobility. compare results to literature experimental data explicit molecular dynamics simulations...
Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS) electrolytes in battery applications, requires proper consideration polarization contributions to atomic interactions. Within the force field molecular dynamics (MD) simulations, can be accounted for at various levels. Nonpolarizable fields implicitly account effects by incorporating them into their van der Waals interaction parameters. They additionally mimic electron within a mean-field approximation...
Offering a compelling combination of safety and cost-effectiveness, Water-in-Salt (WiS) electrolytes have emerged as promising frontiers in energy storage technology. Still, there is strong demand for research development efforts to make these ripe commercialization. Here we present first-principles based molecular dynamics study addressing detail the properties sodium triflate WiS electrolyte Na-ion batteries. We developed workflow on machine learning (ML) potential derived from ab initio...
By preventing water decomposition on the electrode surface, solid-electrolyte interphase (SEI) plays a crucial role in enhancing electrochemical stability of water-in-salt electrolytes, thereby facilitating their commercialization. In this study, we employ density functional theory calculations to explore initial stages SEI formation within sodium triflate electrolyte two types electrodes: graphite, known for its inert characteristics, and highly reactive metal both commonly used sodium-ion...
To model a NaOTF Water-in-Salt (WiS) electrolyte using classical Molecular Dynamics (MD) simulations, we explore various force fields where atomic polarization is accounted for at three different levels: non-polarizable all-atom field only implicitly included in its Van der Waals interaction parameters, the same with uniformly scaled ionic charges mimicing electron within mean-field approximation, and an explicit polarizable modeled via Drude oscillators. We also probe combining levels salt...