Search results for "Reaction kinetic"
showing 10 items of 21 documents
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
2005
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.
A Hooke's law-based approach to protein folding rate
2014
Kinetics is a key aspect of the renowned protein folding problem. Here, we propose a comprehensive approach to folding kinetics where a polypeptide chain is assumed to behave as an elastic material described by the Hooke[U+05F3]s law. A novel parameter called elastic-folding constant results from our model and is suggested to distinguish between protein with two-state and multi-state folding pathways. A contact-free descriptor, named folding degree, is introduced as a suitable structural feature to study protein-folding kinetics. This approach generalizes the observed correlations between varieties of structural descriptors with the folding rate constant. Additionally several comparisons am…
Modeling of the catalytic effects of potassium and calcium on spruce wood gasification in CO2
2016
Abstract Using previously reported thermogravimetric analysis measurements, the effects of calcium and potassium on the char gasification rate of spruce wood were modeled. Spruce wood was leached of inorganic ash elements and doped with measured amounts of potassium and calcium. The wood was gasified in an isothermal thermogravimetric analysis device in CO 2 where the devolatilization of the wood, char formation and char gasification all occurred inside the preheated reactor. A new method for separating the effects of devolatilization and char gasification is presented. Kinetic models were evaluated for their ability to describe the observed catalytic effects of potassium and calcium on the…
Effect of pH and nitrite concentration on nitrite oxidation rate
2011
The effect of pH and nitrite concentration on the activity of the nitrite oxidizing bacteria (NOB) in an activated sludge reactor has been determined by means of laboratory batch experiments based on respirometric techniques. The bacterial activity was measured at different pH and at different total nitrite concentrations (TNO 2). The experimental results showed that the nitrite oxidation rate (NOR) depends on the TNO 2 concentration independently of the free nitrous acid (FNA) concentration, so FNA cannot be considered as the real substrate for NOB. NOB were strongly affected by low pH values (no activity was detected at pH 6.5) but no inhibition was observed at high pH values (activity wa…
Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters
2021
Abstract Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features” Gueci et al. [1] . This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by…
Investigation of Multicomponent Sorption in Polymers from Fluid Mixtures at Supercritical Conditions: The Case of the Carbon Dioxide/Vinylidenefluor…
2008
The simultaneous sorption of carbon dioxide and vinylidene fluoride (VDF) in poly(vinylidenefluoride) from their supercritical (sc) mixtures was studied using an experimental method, already described in a previous publication, based on the gas-chromatographic determination of the equilibrium composition of the fluid phase in contact with the polymer. Argon was added to the system as a nonabsorbable molecular probe in the polymer to take into account the effect of the volume swelling on the measurement. Sorption behavior has been studied at 50 °C by changing the composition and the density of the supercritical phase. We have found that VDF dissolves in its polymer with concentrations much l…
On the mechanistic behavior of highly efficient palladium-tetraphosphine catalytic systems for cross-coupling reactions: first spectroscopic and elec…
2008
Electrochemical studies carried out in conjunction with 31P NMR spectroscopy on the palladium(II)/palladium(0) halogeno complexes of the tetraphosphine 1,1′,2,2′-tetrakis(diphenylphosphino)-4,4′-di...
Kinetics of photochemical isomerization of TFA-Gly-ZΔPhe into TFA-Gly-EΔPhe
2017
The kinetics of photoisomerization of trifluoroacetyl-(Z)-dehydrophenylalanylglycine into trifluoroacetyl-(E)- dehydrophenylalanylglycine was studied in the hope that light-induced reaction could be useful as a means of preparation of the E-dehydropeptides. The obtained results indicate that if this reaction carried out under irradiation with light of wavelength 360 nm it is practically irreversible and gave nearly quantitatively pure Eisomer Significantly, expected cyclic side-products were not observed in the reaction mixture, thus proving the preparative potential of the elaborated procedure.
Detailed modeling of the kraft pulping chemistry : carbohydrate reactions
2020
The article introduces a detailed model for carbohydrate chemistry in kraft pulping. This article is continuation to the modeling work carried out for hot water extraction and chemical pulp bleaching. The model includes galactoglucomannan, xylan, and cellulose acid–base equilibria, in addition to peeling, stopping, and alkaline hydrolysis reactions of the same carbohydrates, as well as hexenuronic acid formation and degradation reactions. The Arrhenius parameters were applied from the literature or regressed against experimental data in the present study. The model is very successful in predicting the experimental data of carbohydrate reactions during kraft pulping. Many features of the pul…
Modeling biomass char gasification kinetics for improving prediction of carbon conversion in a fluidized bed gasifier
2014
Gasification of biomass in a fluidized bed (FB) was modeled based on kinetic data obtained from previously conducted thermo- gravimetic analysis. The thermogravimetric analysis experiments were designed to closely resemble conditions in a real FB gasifier by using high sample heating rates, in situ devolatilization and gas atmospheres of H 2 O / H 2 and CO 2 / CO mixtures. Several char kinetic models were evaluated based on their ability to predict char conversion based on the thermogravimetric data. A modified version of the random pore model was shown to provide good fitting of the char reactivity and suitability for use in a reactor model. An updated FB reactor model which incorporates t…