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Ab Initio Molecular Dynamics Simulations - Astrophysics Data System

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Last Updated: 19 October 2022

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Ab-initio molecular dynamics simulations of the P+H -> PH reaction on interstellar dust grains

Surface chemistry plays a key role in the chemical evolution of the interstellar medium. We tried to explore the non-thermal implications of chemical energy exchange for the first reaction that involves phosphorous atoms in space in this series, e. g. P+ H - > PH on the top of amorphous solid water [2]. Using molecular dynamics simulations based on neural-network simulations, we investigated the proposed reactions against energy dissipation into the ice. [3] We investigated the reported processes against energy dissipation into the ice using molecular dynamics simulations based on neural-network potentials. i The binding site under discussion for the P atom e. g. We put the emphasis on two aspects in our research, namely: i The binding site under scrutiny for the P atom e. g. ii the surface mechanism reaction e. g. , a strong binding or shallow binding site and ii the surface mechanism reaction e. g. Langmuir-Hinshelwood takes on Eley-Rideal in a match between Langmuir-Hinshelwood and Eley-Rideal. We also discovered that reaction energy dissipation/energy injection into the ice are not predictable from our set of trajectories. [3] Zaverkin, V. and Ku00e4stner, J. Chem. No. Not so.

Source link: https://ui.adsabs.harvard.edu/abs/2022cosp...44.2744M/abstract


Geometries of hydrogen bonds in water–ethanol mixtures from ab initio molecular dynamics simulations

An easy method to determine hydrogen bonds between various molecular species in binary wateru2013alcohol mixtures of different compositions from ab initio MD simulations is presented. In binary mixtures from ab initio molecular dynamics trajectories, we describe a simple method to determine hydrogen bonds between various molecular species. We estimated the average number of water and ethanol molecules that are hydrogen bonded to a water molecule and to an ethanol molecule, respectively, at various mole fractions of the mixture using the same geometric values for each of the three potential H-bonded pairs. We validate the results obtained from the measurements obtained from the chemical shift of the two OH resonances in the proton NMR spectra of the mixtures at various concentrations, as these measurements are known to be sensitive to the local chemical environment of the resonating nuclei.

Source link: https://ui.adsabs.harvard.edu/abs/2022PCCP...2423570G/abstract


Dissociation of liquid water on defective rutile TiO 2 (110) surfaces using ab initio molecular dynamics simulations

Using ab initio molecular dynamics simulations, the interactions between liquid water and flawless and defective rutile TiO 2 surfaces were investigated in order to obtain a complete picture of both thermodynamics and kinetics of water dissociation on TiO 2. This is in contrast to the general belief that Vo 1 defects are active sites for water dissociation. In addition, we report that water dissociation is an exothermic reaction, indicating that the dissociated state of the adsorbed water is thermodynamically favorable for both perfect and poor rutile surfaces.

Source link: https://ui.adsabs.harvard.edu/abs/2018FrPhy..13.8107W/abstract


Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation

Given the increasing availability of renewable energies, electrosynthesis of urea from CO 2 and NO X provides an exceptional opportunity for human society. Electrosynthesis of Urea is difficult. For further refinement of this scheme, the C-N coupling can only occur at a narrow window, often in the low overpotential zone, and a thorough knowledge of the C-N coupling is required. In this regard, we perform ab initio Molecular Dynamics simulations to determine the source of C-N coupling under a small electrode potential window that includes both the dynamic nature of water as a solvent and the electrode potentials considered. In neutral electrolytes, we investigate the key reaction networks for urea formation on Cu surface. We discover that the * NH and * CO are the key precursors for C-N bonds forming at low overpotential, while the C-N coupling occurs between adsorbed * NH and solvated CO.

Source link: https://ui.adsabs.harvard.edu/abs/2022NatCo..13.5471L/abstract

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions