Search results for " hydrogen"
showing 10 items of 319 documents
Stereoelectronic Properties of N-acetyl-α,β-dehydroamino acid N′-methylamides
1998
α,β-Dehydroamino acids are useful peptide modifiers. However, their stereoelectronic properties still remain insufficiently recognized. Based on FTIR experiments in the range of νs(N-H), AI, AII and νs(Cα=Cβ) and ab initio calculations with B3LYP/6-31G*, we studied the solution conformational preferences and the amide electron density perturbation of Ac-ΔXaa-NHMe, where ΔXaa = ΔAla, (E)-ΔAbu, (Z)-ΔAbu, (Z)-ΔLeu, (Z)-ΔPhe and ΔVal. Each of these dehydroamides adopts a C5 structure, which in Ac-ΔAla-NHMe is fully extended and accompanied by the strong C5 hydrogen bond. Interaction with bond Cα=Cβ lessens the amidic resonance within the flanking amide groups. The N-terminal C=O bond is noticea…
Water Depollution by Advanced Oxidation Technologies
2020
This chapter deals with water treatments by advanced oxidation processes (AOPs) based on chemical and photochemical reactions. The most used processes are described, and for each of them, the main reaction mechanisms, principles, advantages, drawbacks, performances and formation of by-products, coupled with technologies and their applications to waters and wastewater depollution, have been analysed, supporting the main results of studies published in the pertinent literature.
On the Use of a Hydrogen-Fueled Engine in a Hybrid Electric Vehicle
2022
Featured Application: The specific application of this research could be the implementation of a hydrogen-fueled engine in a hybrid electric vehicle in order to improve the engine efficiency and to eliminate its exhaust emissions. Hybrid electric vehicles are currently one of the most effective ways to increase the efficiency and reduce the pollutant emissions of internal combustion engines. Green hydrogen, produced with renewable energies, is an excellent alternative to fossil fuels in order to drastically reduce engine pollutant emissions. In this work, the author proposes the implementation of a hydrogen-fueled engine in a hybrid vehicle; the investigated hybrid powertrain is the power-s…
Application of Hydrogen Peroxide to Improve the Microbiological Stability of Food Ice Produced in Industrial Facilities
2022
This work was aimed to produce an “active” food ice to preserve its microbiological safety over time. With this in mind, ice cubes were processed with the addition of H2O2 to water before freezing. Four food ice productions were performed at the industrial level: one control trial without the addition of H2O2 (0OX) and three experimental trials obtained by adding 4, 8, and 12 mg/L of H2O2 (4OX, 8OX, and 12OX), respectively. After production, all food ice trials were artificially contaminated with 102 CFU/100 mL of water-borne pathogenic bacteria (Escherichia coli ATCC 25922, Enteroccus faecalis ATCC 29212, and Pseudomonas aeruginosa ATCC 27853) inoculated individually. Thawed ice samples we…
Deterioration of Property of Aluminum Alloys (EN AW-1050A, EN AW-5754 and EN AW-6060) by Absorbed Hydrogen
2022
The paper reports the results of research on the effect of hydrogen penetration on the variations in the mechanical properties of selected aluminum alloys. As a result of the study, it can be observed that such variations contribute to the deterioration of mechanical properties, which, in turn, contributes to shortening the reliability time associated with the operation of aluminum alloy structures. The analysis involved structural aluminum alloys: EN AW-1050A, EN AW-5754 and EN AW-6060. Tensile strength and impact strength were measured. It was demonstrated that the absorption of hydrogen by the analyzed alloys led to the deterioration of mechanical properties of aluminum alloys. The perfo…
Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide N,N-di…
2018
Reaction of N-(4-chlorobenzenesulfonyl)glycinyl hydrazide with 4-nitrobenzaldehyde gives the N,N-dimethylformamide monosolvated N-acylhydrazone derivative, (E)-N-{2-[2-(4-nitrobenzylidene)- hydrazine-1-yl]-2-oxoethyl}-4-χhlorobenzenesulfonamide. Rings of (10) and (11) graph-set motifs are formed in the crystal structure by N—H⋯O and C—H⋯O hydrogen bonds. The two-dimensional fingerprint (FP) plots for significant intermolecular interactions indicate that the greatest contribution is from the O⋯H/H⋯O contacts (31.3%), corresponding to N⋯H⋯O/C⋯H⋯O interactions.
Conformation resolved induced infrared activity: trans- and cis-formic acid isolated in solid molecular hydrogen
2011
We report combined experimental and theoretical studies of infrared absorptions induced in solid molecular hydrogen by different conformers of formic acid (HCOOH, FA). FTIR spectra recorded in the H(2) fundamental region (4120-4160 cm(-1)) reveal a number of relatively strong trans-FA induced Q-branch absorptions that are assigned by studying both FA-doped parahydrogen (pH(2)) and normal hydrogen (nH(2)) samples. The induced H(2) absorptions are also studied for HCOOD doped nH(2) crystals for both the trans and cis conformers that show resolvable differences. Samples containing90% of the higher energy cis-HCOOD conformer are produced by in situ IR pumping of the OD stretching overtone of tr…
Redox potentials and acidity constants from density functional theory based molecular dynamics.
2014
CONSPECTUS: All-atom methods treat solute and solvent at the same level of electronic structure theory and statistical mechanics. All-atom computation of acidity constants (pKa) and redox potentials is still a challenge. In this Account, we review such a method combining density functional theory based molecular dynamics (DFTMD) and free energy perturbation (FEP) methods. The key computational tool is a FEP based method for reversible insertion of a proton or electron in a periodic DFTMD model system. The free energy of insertion (work function) is computed by thermodynamic integration of vertical energy gaps obtained from total energy differences. The problem of the loss of a physical refe…
Synthese und Eigenschaften molekulareinheitlicher n-Paraffine bis zum C140H282
1972
Die Umsetzung von α,ω-Dihalogenalkanen mit Natrium fuhrt nach anschliesender katalytischer Hydrierung zu einem Paraffingemisch mit diskontinuierlicher Molekulargewichtsverteilung. So enthalt das aus 1.10-Dibromdecan hergestellte Produkt nur Paraffine mit 10, 20, 30 usw. C-Atomen, ein aus 1.20-Dibromeicosan hergestelltes Produkt dagegen nur die Paraffine mit 20, 40, 60 usw. C-Atomen. Diese Paraffingemische wurden gelchromatographisch in die molekulareinheitlichen Verbindungen zerlegt und Paraffine bis C140H282 isoliert. Am Beispiel des C70H142 wurde die Temperaturabhangigkeit der Rontgenkleinwinkelstreuung gemessen. Aus Intensitat und Lage der Langperiodenreflexe liesen sich die Anderungen v…
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
2014
The physisorption of molecular hydrogen onto coronene is studied using a multi-scale theoretical approach with Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations. We consider two different kinds of model conformation for the approach of hydrogen towards the coronene i.e., systematic and random. For the systematic attack of hydrogen over coronene, the resulting potential energy profiles from DFT analysis are further found to resemble the Morse potential, and even the highly flexible Murrell–Sorbie (M–S) potential. The resulting M–S fitting also shows a zero-point energy correction of ∼16–17%. On the other hand, the potential energies from the random approach…