Related papers: Bayesian Estimation of the Hydroxyl Radical Diffus…
Resonant inelastic x-ray scattering (RIXS) provides remarkable opportunities to interrogate ultrafast dynamics in liquids. Here we use RIXS to study the fundamentally and practically important hydroxyl radical in liquid water, OH(aq).…
Water radiolysis by low-energy carbon projectiles is studied by first-principles molecular dynamics. Carbon projectiles of kinetic energies between 175 eV and 2.8 keV are shot across liquid water. Apart from translational, rotational and…
The transport of reactive species brought about by ions traversing tissue-like medium is analysed analytically. Secondary electrons ejected by ions are capable of ionizing other molecules; the transport of these generations of electrons is…
Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most important ones, with a rather specific chemistry. Aims. The…
While hydroxyl radicals ($\cdot$OH) play an important role as potent oxidizing agents in various plasma applications, their high reactivity confines them to a thin layer at the plasma-liquid interface, posing challenges in comprehending the…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
We employ a large scale molecular simulation based on bond-order ReaxFF to simulate the chemical reaction and study the damage to a large fragment of DNA-molecule in the solution by ionizing radiation. We illustrate that the randomly…
The hydroperoxyalkyl radicals (.QOOH) are known to play a significant role in combustion and tropospheric processes, yet their direct spectroscopic detection remains challenging. In this study, we investigate molecular stereo-electronic…
Because chemical reactions on/in cosmic ice dust grains covered by amorphous solid water (ASW) play important roles in generating a variety of molecules, many experimental and theoretical studies have focused on the chemical processes…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
We study the interface dynamics of a binary particle mixture in a rotating cylinder numerically. By considering only the particle motion in axial direction, it is shown that the initial dynamics can be well described by a one-dimensional…
In the dynamic diffusion limit of radiation hydrodynamics, advection dominates diffusion; the latter primarily affects small scales and has negligible impact on the large scale flow. The radiation can thus be accurately regarded as an ideal…
The picosecond dynamics of hydroxyl radicals generated in 200 nm photoinduced dissociation of aqueous hydrogen peroxide have been observed through their transient absorbance at 266 nm. It is shown that these kinetics are nearly exponential,…
Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remains unprobed in warm gas. Here, we detect the hydroxyl radical (OH) emission from a planet-forming disk exposed to external…
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using…
Carbon dioxide (CO$_2$) sequestration in saline aquifers has been introduced as one of the most practical, long-term, and safe solutions to tackle a growing threat originating from the emission of CO$_2$. Successfully executing and planning…
When water molecules are confined to nanoscale spacings, such as in the nanometer size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures ($\sim$ 150 K), leading to a metastable liquid…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…