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Selective H-atom line broadening was found to be present throughout the volume (13.5 cm ID x 38 cm length) of RF generated H2O plasmas in a GEC cell. Notably, at low pressures (ca. <0.08 Torr), a significant fraction (ca. 20%) of the atomic…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective catalytic process. Direct epoxidation is a proposed mechanism…
Non-uniform temperature fields are analyzed, which arise in the problems of formation of the steady shock wave at impact and ramp loading of metals, exit of the steady shock wave to the free surface, and the shock wave passing through the…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Recent pulsed-power experiments have demonstrated the formation of astrophysically-relevant, differentially rotating plasmas [1]. Key features of the plasma flows are the discovery of a quasi-Keplerian rotation curve, the launching of…
Local helioseismology provides a unique opportunity to investigate the subsurface structure and dynamics of active regions and their effect on the large-scale flows and global circulation of the Sun. We use measurements of plasma flows in…
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…
Porous carbons are used in a wide range of applications, including electrochemical double layer capacitors for energy storage, in which electrolyte ion properties under confinement are crucial for the performance of the systems. While many…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
Negative atomic hydrogen ion (H$^{-}$) densities were measured in a pulsed low-pressure E-mode inductively-coupled radio-frequency (rf) driven plasma in hydrogen by means of laser photodetachment and a Langmuir probe. This investigation…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
The 2.45 GHz plasma torch CO$_2\to$ CO + $\frac12$O$_2$ conversion experiment [F A D"Isa et al. Plasma Sources Sci. Technol., vol. 29 (2020) 105009] has been compared with thermo-chemical calculations. The 1.5D model of the…
Polymer brushes are increasingly used to tailor surface physicochemistry for various applications such as wetting, adhesion of biological objects, implantable devices, etc. We perform Dissipative Particle Dynamics simulations to study the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The emission of multi-MeV ($\gamma$-ray) photons from the interaction of a high-powered laser pulse with a dense plasma target is studied using particle-in-cell simulations. A new set of diagnostic techniques is presented and applied to…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
In order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to…
We derived closed-form analytical expressions for the surface response functions (SRFs) for heterostructure. We investigate structures consisting of up to three layered, coated heterostructure of two-dimensional (2D) materials with a…
Here we report the results of an experimental and theoretical study of the gas-phase reactions between O($^1$D) and H$_2$O and O($^1$D) and D$_2$O at room temperature and below. On the experimental side, the kinetics of these reactions have…