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Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
Atmospheric pressure steam/oxygen plasma is generated by a 88 Hz, 6kV AC power supply. The properties of the produced plasma are investigated by optical emission spectroscopy (OES). The relative intensity, rotational, vibrational,…
Plasmas generated using energetic electron beams are well known for their low electron temperature ($T_{e}$) and plasma potential, which makes them attractive for atomic-precision plasma processing applications such as atomic layer etch and…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Short atmospheric pressure argon arc is studied numerically and analytically. In a short arc with inter-electrode gap of several millimeters non-equilibrium effects in plasma play important role in operation of the arc. High anode…
The additional pumping of energy into arc plasma flow by the self-consistently formed radially directed beam of high-energy electrons for evaporation of micro-droplets is considered. The radial beam appears near the inner cylindrical…
The transfer of electrons between a solid surface and adsorbed atomic or molecular species is fundamental in natural and synthetic processes, being at the heart of most catalytic reactions and many sensors. In special cases, metallic…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
This dissertation explores the interaction between high-intensity lasers and plasmas to accelerate electrons and produce radiation via experimental and computational efforts. The laser pulses used in this dissertation have ultrashort…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
The electron sheath is a particular electron-rich sheath with negative net charges where plasma potential is lower than the biased electrode. Here an improved understanding of electron sheath theory is provided using both fluid and kinetic…
Emergent phenomena at complex-oxide interfaces have become a vibrant field of study in the past two decades due to the rich physics and a wide range of possibilities for creating new states of matter and novel functionalities for potential…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
Analytical model for impedance of oxygen transport in the gas--diffusion layer (GDL) and cathode channel of a PEM fuel cell is developed. The model is based on transient oxygen mass conservation equations coupled to the proton current…
We study, using Monte Carlo simulations, the interaction between charged colloidal particles confined to the air-water interface. The dependence of force on ionic strength and counterion valence is explored. For 1:1 electrolyte, we find…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…