Search results for " reaction"

The Greenland shark Somniosus microcephalus—Hemoglobins and ligand-binding properties

2017

A large amount of data is currently available on the adaptive mechanisms of polar bony fish hemoglobins, but structural information on those of cartilaginous species is scarce. This study presents the first characterisation of the hemoglobin system of one of the longest-living vertebrate species (392 +/- 120 years), the Arctic shark Somniosus microcephalus. Three major hemoglobins are found in its red blood cells and are made of two copies of the same a globin combined with two copies of three very similar beta subunits. The three hemoglobins show very similar oxygenation and carbonylation properties, which are unaffected by urea, a very important compound in marine elasmobranch physiology.…

The transition state and cognate concepts

2019

Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…

Mehāniskās aktivācijas ietekme uz nātrija bismuta titanāta keramikas izgatavošanu.

2022

“Mehāniskās aktivācijas ietekme uz nātrija bismuta titanāta keramikas izgatavošanu” Atvars A., zinātniskie darba vadītāji vadošā pētniece Dr. phys. Dunce M. un asoc. prof. Dr. chem. Vaivars G. Bakalaura darbs. (46 lapas, 27 attēli, 49 literatūras avoti, 3 pielikumi). Latviešu valodā Bakalaura darba ietvaros tika veikta nātrija bismuta titanāta (Na0,5Bi0,5TiO3) un cietā šķīduma 0,975(0,94Na0,5Bi0,5TiO3-0,06BaTiO3)-0,025LiNbO3 iegūšana, izmantojot cietfāžu reakcijas metodi, veicot mehānisko aktivāciju vienā no posmiem. Nepieciešamie savienojumi tika iegūti, izmantojot nātrija karbonātu (Na¬2CO3), bismuta (III) oksīdu (Bi2O3), titāna dioksīdu (TiO2), litija karbonātu (Li2CO3), niobija (V) oksī…

Characteristic asymptotics for fast chemical reaction

1995

Constant sign and nodal solutions for nonlinear robin equations with locally defined source term

2020

We consider a parametric Robin problem driven by a nonlinear, nonhomogeneous differential operator which includes as special cases the p-Laplacian and the (p,q)-Laplacian. The source term is parametric and only locally defined (that is, in a neighborhood of zero). Using suitable cut-off techniques together with variational tools and comparison principles, we show that for all big values of the parameter, the problem has at least three nontrivial smooth solutions, all with sign information (positive, negative and nodal).

Effect of Cu doping on Ba0.95Pb0.05TiO3 electrical properties studied by means of electrical impedance spectroscopy

2019

The ceramics of 0.95BaTiO3–0.05PbTiO3+Xwt.%CuO (X = 0.05, 0.1, 1, 3) were prepared by a solid phase reaction. The structural and morphology studies were carried out by means of X-ray diffraction te...

Modeling self-sustaining waves of exothermic dissolution in nanometric Ni-Al multilayers

2016

Abstract The self-sustained propagating reaction occurring in nanometric metallic multilayers was studied by means of molecular dynamics (MD) and numerical modeling. We focused on the phenomenon of the exothermic dissolution of one metallic reactant into the less refractory one, such as Ni into liquid Al. The exothermic character is directly related to a negative enthalpy of mixing. An analytical model based on the diffusion-limited dissolution [1] coupled with heat transfer was derived to account for the main aspects of the process. Together, several microscopic simulations were carried out. The first series were set up to obtain all the parameters governing the process, including the heat…

Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase

2017

Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope effect (EKIE). Using quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations, we study the mechanism of the hPNP enzyme and the dynamic effects by means of the calculation of the recrossing transmission coefficient. A free energy surface (FES), as a function of both a chemical and an environmental coordinate, is obtained to show the role of the environment on the chemical reaction. Analysis of reactive and nonreactive trajectories allows us …

Sensitive Assays by Nucleophile-Induced Rearrangement of Photoactivated Diarylethenes.

2018

Upon light-induced isomerization, diarylethenes (DAEs) equipped with reactive aldehyde moieties rearrange selectively in the presence of amines, accompanied by decoloration. In a comprehensive study, the probe structure was optimized with regard to its inherent reactivity in the nucleophile-triggered rearrangement reaction. Detailed structure−reactivity relationships could be derived, in particular with regard to the type of integrated (het)aryl moieties as well as the location of the formyl residue, and the probes’ intrinsic reactivity with primary and secondary amines was optimized. Utilizing an ancillary base, the initially formed rearrangement product can engage in a subsequent catalyti…

A solvent-directed stereoselective and electrocatalytic synthesis of diisoeugenol.

2018

A stereoselective and electrocatalytic coupling reaction of isoeugenol has been reported for the first time in a 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP)/boron-doped diamond (BDD) electrode system. This particular C-C bond formation and diastereoselectivity is driven by a solvate interaction between the radical species and another isoeugenol molecule. Due to an electrocatalytic cycle, only understoichiometric amounts of charge are necessary. Since electric current is directly employed as the oxidant, the reaction is metal and reagent-free. In addition, the electrolysis can be conducted in a very simple undivided beaker-type cell under constant current conditions. Therefore, the protocol is …