1,387 Results Found

The dependence of the reaction rate on the solution layer thickness discovered in a previous work could be a powerful tool for investigating photocatalytic reactions. A reduction of the apparent rate constant with the growth of the dye concentration...

mVolatile organic compounds (VOCs) play an important role in differentphotochemical processes in the troposphere. In order to predict their impact on ozoneformation processes a detailed knowledge about their abundance in the atmosphere as wellas thei...

Chemical kinetic studies of the β-scission reaction class of hydroperoxyl alkyl hydroperoxyl radicals (•P(OOH)2) from normal-alkyl cyclohexanes are carried out systematically through high-level ab initio calculations. Geometry optimizations...

The absolute absorption cross-section of the ethyl peroxy radical C2H5O2 in the Ã←X˜ electronic transition with the peak wavelength at 7596 cm−1 has been determined by the method of dual wavelengths time resolved continuous wave cavity ring down spec...

Reaction mechanisms and rate constants of the acylation reaction of the hepatitis C virus (HCV) NS3/NS4A serine protease with the NS4B/5A natural substrate were studied using SCC-DFTB/MM (self-consistent charge density functional tight binding/molecu...

We investigate how the size, the number, and the spatial arrangement of identical nonoverlapping reactive patches on a sphere influence the overall reaction kinetics of bimolecular diffusion-limited (or diffusion-controlled) reactions that occur betw...

The potential energy surfaces (PES) for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of theory. All the possible stationary and...

We present a simple reaction model to study the influence of the size, number, and spatial arrangement of reactive patches on a reactant placed on a plane. Specifically, we consider a reactant whose surface has an N × N square grid structure, w...

In the reset state, the decay reaction mechanism and bipolar switching properties of vanadium oxide thin film RRAM devices for LRS/HRS are investigated and discussed here. To discover the properties of I-V switching curves, the first order rate law b...

Strontium (Sr) and sodium (Na) are the most used modifiers in the aluminum casting industry. Both lose their concentration (fade) during holding in the melting furnace. Three types of chemical reactions in the melt may cause modifier fading: vaporizi...

Unsaturated fatty acids have cis and trans isomers. The naturally stable isomer is the cis isomer, which is changed to the trans isomer by a thermal reaction. The reaction order, reaction constant, and activation energy are required to confirm the re...

The OH-initiated reaction of ethylbenzene results in major OH addition, and the formed ethylbenzene-OH adducts subsequently react with O2 and NO2, which determine the components of the oxidation products. In this study, nine possible reaction paths o...

Visible light-sensitized oxidation of micropollutants (MPs) in the presence of meso-tetrakis(4-sulfonatophenyl)porphyrin photosensitizers was studied. In order to explore the role of type I (ROS generation) or type II (singlet oxygen) photooxidation,...

Waste polymers composed of carbonaceous compounds can be converted into gases and oils by pyrolysis. Although pyrolysis char is generated continuously in the pyrolysis process, its high ash content limits its industrial application. In the present st...

Peach is a fruit cultivated in temperate regions and its use generates waste composed of seeds and skin. Inadequate disposal of this waste generates an environmental impact; therefore, an alternative is to apply a vermicomposting degradation process....

A system of boron-doped diamond (BDD) anode combined with a gas diffusion electrode (GDE) as a cathode is an attractive kind of electrolysis system to treat wastewater to remove organic pollutants. Depending on the operating parameters and water matr...

The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP)...

The textile industry is known for its excessive water consumption and environmental impact. One of the major challenges it faces is managing pollution generated by dyes, particularly bifunctional dyes, such as sumireact supra yellow s-hbu, with a red...

To date, to simulate biodiesel production, kinetic models from different authors have been provided, each one usually applied to the use of a specific vegetable oil and experimental conditions. Models, which may include esterification, besides transe...

Structure–activity (SAR) methods are presented for estimating rate constants at 298 K and approximate temperature dependences for the reactions of organic compounds with OH, NO3, and Cl radicals and O3, and O(3P) in the lower atmosphere. These are ne...

The mechanism for OH and NO3 radical-initiated oxidation reactions of methyl methacrylate (MMA) was investigated by using density functional theory (DFT) molecular orbital theory. Geometrical parameters of the reactants, intermediates, transition sta...

Although one can find numerous studies devoted to the investigation of antioxidative activity of ellagic acid (EA) in the scientific literature, the mechanisms of its action have not yet been fully clarified. Therefore, further kinetic studies are ne...

To meet the ever-growing worldwide electric vehicle demand, the development of advanced generations of lithium-ion batteries is required. To this end, modelling is one of the pillars for the innovation process. However, modelling batteries containing...

The lignin pyrolysis products generated by biomass combustion make an essential contribution to the formation of secondary organic aerosols (SOAs). The ozone-initiated oxidation of guaiacol, syringol and creosol, major constituents of biomass burning...

In this work, the kinetics of the redox reaction between platinum(IV) chloride complex ions and ascorbic acid is studied. The reduction process of Pt(IV) to Pt(II) ions was carried out at different reagent concentrations and environmental conditions,...

This paper presents an innovative and efficient methodology for the determination of the solid-state diffusion coefficient in electrode materials with phase transitions for which the assumption of applying the well-known formula from the work of Wepp...

The reactions of 7 radicals, which play a key role in the degradation of water contaminants in Advanced Oxidation Processes, were discussed and compared. For evaluation of the reactivities and comparisons, the chemical reactivity rate constants were...

The paper presents the results of an investigation into the kinetics of catalytic hydrogenation of vacuum residue at temperatures of 380, 400 and 420 °C and different durations, ranging from 30 to 70 min, using a nanocatalyst containing the activ...

The self-reaction of acetylperoxy radicals (CH3C(O)O2•) (R1) as well as their reaction with methyl peroxy radicals (CH3O2•) (R2) have been studied using laser photolysis coupled to a selective time resolved detection of three different radi...

The photochemical reaction of OH radicals with the 17 hydrocarbons n-butane, n-pentane, n-hexane, n-heptane, n-octane, n-nonane, cyclooctane, 2,2-dimethylbutane, 2,2-dimethylpentane, 2,2-dimethylhexane, 2,2,4-trimethylpentane, 2,2,3,3-tetramethylbuta...

Propylene glycol methyl ether acetate (PGMEA) serves as a crucial solvent in semiconductor and display material processes, demanding high purity and low acidity. Despite its significance, its conventional synthesis method using homogeneous catalysts...

In recent years, an increasing number of published articles on biocatalysis have reported new enzymes that exhibit biotechnologically interesting catalytic activities. Some authors rush to publish their work in an attempt to ensure “novelty&rdq...

A new approach is proposed to detect the real-time gait patterns adaptively through measuring the ground contact forces (GCFs) by force sensitive resistors (FSRs). Published threshold-based methods detect the gait patterns by means of setting a fixed...

The triplet excited state reactivity towards phenolic hydrogen of the α-diketones benzil and 2,2′-furil in the ionic liquid 1-n-butyl-3-methyl imidazolium hexafluorophosphate [bmim.PF6] was investigated employing the nanosecond laser flas...

Polychlorinated naphthalenes (PCNs) are dioxins-like compounds and are formed along with polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) in thermal and combustion procedures. Chlorophenols (CPs) are the most import...

The NMR chemical shift, i.e., the π-electron density of the double bond, of acrylates and methacrylates is related to the reactivity of their monomers. We investigated quantitative structure-property relationships (QSPRs) between the base-catalyzed h...

While researchers have extensively studied the initial decomposition mechanism of Monomethylhydrazine (MMH, CH3NHNH2) in the MMH/dinitrogen tetroxide (NTO) system, the investigation of Unsymmetrical Dimethylhydrazine (UDMH, (CH3)2NNH2) has been limit...

Triethylaluminum Al(C2H5)3, TEA, and triethylborane, B(C2H5)3, TEB, are transparent, colorless, pyrophoric liquids with boiling points of approximately 190 °C and 95 °C, respectively. Upon contact with ambient air, TEA, TEB, as well as their...

The intramolecular H-migration reaction of RIORIIOO· radicals constitute a key class of reactions in the low-temperature combustion mechanism of ethers. Despite this, there is a dearth of direct computations regarding the potential energy surf...

The presented study investigates the kinetic properties of catalase during hydrogen peroxide decomposition reaction. A novel and simple method is hereby proposed for the determination of the enzyme deactivation rate constant (kd) and the decompositio...

Hydroperoxyalkylperoxy radicals (•OOQOOH) are important intermediates in the low-temperature oxidation chemistry of conventional fuels. In these species, a hydrogen atom may migrate from a non-adjacent carbon to the peroxy group, forming a dihyd...

The indisputable wide use of the Eddy Dissipation Concept (EDC) implies that the resulting mean reaction rate is reasonably well modeled. To model turbulent combustions, an amount of EDC constants that differ from the original values was proposed. Ho...

With the advancement of new synthetic techniques, 5-Methyl-2-ethylfuran (5-MEF) has emerged as a promising renewable biofuel. In this study, the potential energy surfaces for the unimolecular dissociation reaction, H-addition reaction, and H-abstract...

The influence of magnetic fields on chemical reactions, including biological ones, has been and still is a topical subject in the field of scientific research. Experimentally discovered and theoretically substantiated magnetic and spin effects in che...

Magnesium sulfate leaching of ionic rare earth ores is generally characterized by a smooth outflow curve, a long leaching time, and a high impurity content in the leach liquor. To reveal the leaching law of rare earth cations and impurity aluminum io...

Diphenyl guanidine (DPG) is an essential ingredient in silica-reinforced rubber compounds for low rolling resistance tires, as it not only acts as a secondary accelerator, but also as a catalyst for the silanization reaction. However, because of conc...

The concerted elimination reaction class of peroxyl-hydroperoxyl alkyl radicals (•OOQOOH) plays a crucial role in the low-temperature combustion of normal-alkyl cyclohexanes. The generation of the relatively unreactive HO2 radicals in this react...

The kinetics of the reaction of hydroxyl radical (OH) with dimethyl methylphosphonate (DMMP, (CH3O)2CH3PO) (reaction 1) OH + DMMP → products (1) was studied at the bath gas (He) pressure of 1 bar over the 295–837 K temperature range. Hydro...

The aim of this study was to hydrolyzed cellulose nanocrystals as cellulose-based biomass residues from oil palm by using hydrochloric acid under hydrothermal conditions. The characterization of cellulose nanocrystals was determined by FT-IR spectros...

In conjugated polymeric drug delivery systems, both the covalent bond degradation rate and the diffusion of the freely moving drug particles affect the release profile of the formulation. Using Monte Carlo simulations in spherical matrices, the relea...