scholarly journals PbII-catalyzed transformation of aromatic nitriles to heptanitrogen anions via sodium azide: a combined experimental and theoretical study

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39929-39936 ◽  
Author(s):  
Rong-Yi Huang ◽  
Chao Zhang ◽  
Da Yan ◽  
Zhi Xiong ◽  
Heng Xu ◽  
...  
Keyword(s):  
Sodium Azide ◽  
Theoretical Study ◽  
Aromatic Nitriles ◽  
A Chain ◽  
First Time

Heptanitrogen anion: a chain of seven nitrogen atoms stabilized in a MOF has been isolated for the first time.

scholarly journals Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

2021 ◽  
Vol 23 (4) ◽  
pp. 2605-2621
Author(s):  
M. Goussougli ◽  
B. Sirjean ◽  
P.-A. Glaude ◽  
R. Fournet
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
First Time

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

scholarly journals Theoretical Study of a Chain Sliding on a Fixed Support

2009 ◽  
Vol 2009 ◽  
pp. 1-19 ◽  
Author(s):  
Jérôme Bastien ◽  
Claude-Henri Lamarque
Keyword(s):  
Dry Friction ◽  
Theoretical Study ◽  
Maximal Monotone ◽  
Maximal Monotone Operators ◽  
Monotone Operators ◽  
Rheological Models ◽  
Implicit Euler Scheme ◽  
Linear Spring ◽  
A Chain ◽  
Uniqueness Theory

A chain sliding on a fixed support, made out of some elementary rheological models (dry friction element and linear spring) can be covered by the existence and uniqueness theory for maximal monotone operators. Several behavior from quasistatic to dynamical are investigated. Moreover, classical results of numerical analysis allow to use a numerical implicit Euler scheme.

scholarly journals Asymptotic Behavior of a Viscoelastic Fluid in a Closed Loop Thermosyphon: Physical Derivation, Asymptotic Analysis, and Numerical Experiments

2013 ◽  
Vol 2013 ◽  
pp. 1-20 ◽  
Author(s):  
Justine Yasappan ◽  
Ángela Jiménez-Casas ◽  
Mario Castro
Keyword(s):  
Asymptotic Behavior ◽  
Viscoelastic Fluid ◽  
Closed Loop ◽  
Theoretical Study ◽  
Equations Of Motion ◽  
Asymptotic Properties ◽  
Inertial Manifold ◽  
Thermal Gradients ◽  
External Temperature ◽  
First Time

Fluids subject to thermal gradients produce complex behaviors that arise from the competition with gravitational effects. Although such sort of systems have been widely studied in the literature for simple (Newtonian) fluids, the behavior of viscoelastic fluids has not been explored thus far. We present a theoretical study of the dynamics of a Maxwell viscoelastic fluid in a closed-loop thermosyphon. This sort of fluid presents elastic-like behavior and memory effects. We study the asymptotic properties of the fluid inside the thermosyphon and the exact equations of motion in the inertial manifold that characterizes the asymptotic behavior. We derive, for the first time, the mathematical derivations of the motion of a viscoelastic fluid in the interior of a closed-loop thermosyphon under the effects of natural convection and a given external temperature gradient.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

CHARACTERISTICS OF AGE-DEPENDENT CHANGES IN THE URINE'S PROTEOM COMPOSITION OF THE HEALTHY PERSONS (EXPERIMENTAL AND THEORETICAL STUDY)

2020 ◽  
pp. 735-740
Author(s):  
Л. Х. Пастушкова ◽  
Д. Н. Каширина ◽  
А. Г. Гончарова ◽  
Н. Б. Захарова ◽  
Е. С. Тийс ◽  
...  
Keyword(s):  
Signaling Pathway ◽  
Insulin Signaling ◽  
Defense Mechanisms ◽  
Theoretical Study ◽  
Clinical Manifestations ◽  
Age Dependent ◽  
First Time ◽  
Healthy Persons ◽  
Over Time

Впервые описаны белки, достоверно увеличивающиеся и уменьшающиеся в моче с возрастом в интервале 20-60 лет. Охарактеризованы комбинации белков, связанных с изменением иммунных процессов, нарушением реологии крови, в том числе риском коагулопатии, противоопухолевых защитных механизмов, инсулинового сигнального пути, с изменением характеристик клеточного деления и качества новообразованной ткани. Таким образом, возрастная динамика основных процессов запускает каскад реакций, проявляющихся в замыкании «патологических биохимических кругов», которые формируют предпосылки к развитию заболеваний и, с течением времени, клинические проявления. For the first time proteins are described, reliably increasing and decreasing in urine with age in the range of 20 to 60 years. The combinations of proteins associated with changes in immune processes, violation of blood reology, including the risk of coagulopathy, anticancer defense mechanisms, insulin signaling pathway, changes in cell characteristics are characterized division and quality of the newly formed fabric. Thus, the age dynamics of the main processes triggers a cascade of reactions manifested in the closure of «pathological biochemical circles» that form the prerequisites for the development of diseases and, over time, clinical manifestations.

An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26559-26568 ◽  
Author(s):  
Angappan Mano Priya ◽  
Gisèle El Dib ◽  
Lakshmipathi Senthilkumar ◽  
Chantal Sleiman ◽  
Alexandre Tomas ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
First Time ◽  
Kinetics Of

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone with OH as a function of temperature. The atmospheric implications are discussed.

Microstrip Gas Counters

2014 ◽  
pp. 31-51
Keyword(s):  
Glass Surface ◽  
Two Dimensional ◽  
Large Area ◽  
Proportional Chamber ◽  
Microelectronic Technology ◽  
Multiwire Proportional Chamber ◽  
Dimensional Version ◽  
A Chain ◽  
New Generation ◽  
First Time

In this chapter, the first micropattern gaseous detector, the microstrip gas counter, invented in 1988 by A. Oed, is presented. It consists of alternating anode and cathode strips with a pitch of less than 1 mm created on a glass surface. It can be considered a two-dimensional version of a multiwire proportional chamber. This was the first time microelectronic technology was applied to manufacturing of gaseous detectors. This pioneering work offers new possibilities for large area planar detectors with small gaps between the anode and the cathode electrodes (less than 0.1 mm). Initially, this detector suffered from several serious problems, such as charging up of the substrate, discharges which destroyed the thin anode strips, etc. However, by efforts of the international RD28 collaboration hosted by CERN, most of them were solved. Although nowadays this detector has very limited applications, its importance was that it triggered a chain of similar developments made by various groups, and these collective efforts finally led to the creation of a new generation of gaseous detectors-micropattern detectors.

scholarly journals Simultaneous Detection of Dopamine and Serotonin—A Comparative Experimental and Theoretical Study of Neurotransmitter Interactions

Biosensors ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 3 ◽  
Author(s):  
Felicia Manciu ◽  
Marian Manciu ◽  
John Ciubuc ◽  
Emma Sundin ◽  
Katia Ochoa ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Study ◽  
Simultaneous Detection ◽  
Pharmaceutical Research ◽  
Label Free ◽  
Neural Processes ◽  
Experimental Approaches ◽  
Biological Relationship ◽  
First Time ◽  
Accurate Quantification

With the goal of accurately detecting and quantifying the amounts of dopamine (DA) and serotonin (5-HT) in mixtures of these neurotransmitters without using any labelling, we present a detailed, comparative computational and Raman experimental study. Although discrimination between these two analytes is achievable in such mixtures for concentrations in the millimolar range, their accurate quantification remains unattainable. As shown for the first time in this work, the formation of a new composite resulting from their interactions with each other is the main reason for this lack of quantification. While this new hydrogen-bonded complex further complicates potential analyte discrimination and quantification at concentrations characteristic of physiological levels (i.e., nanomolar concentrations), it can also open new avenues for its use in drug delivery and pharmaceutical research. This remark is based not only on chemical interactions analyzed here from both theoretical and experimental approaches, but also on biological relationship, with consideration of both functional and neural proximity perspectives. Thus, this research constitutes an important contribution toward better understanding of neural processes, as well as toward possible future development of label-free biosensors.

scholarly journals First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

RSC Advances ◽  
2019 ◽  
Vol 9 (45) ◽  
pp. 26476-26482 ◽  
Author(s):  
Luis M. G. Abegão ◽  
Ruben D. Fonseca ◽  
Francisco A. Santos ◽  
José J. Rodrigues ◽  
Kenji Kamada ◽  
...  
Keyword(s):  
Rayleigh Scattering ◽  
Theoretical Study ◽  
Molecular Electronic ◽  
First Time

In this work, we report for the first time, the experimental and theoretical first molecular electronic hyperpolarizability of eleven π-conjugated oxazoles compounds in toluene medium, by using the hyper-Rayleigh scattering (HRS) technique.

THE HYDROGEN–CHLORINE SYSTEM IN THE MM PRESSURE RANGE: I. ENERGY DISTRIBUTION AMONG VIBRATIONALLY EXCITED STATES

1964 ◽  
Vol 42 (10) ◽  
pp. 2176-2192 ◽  
Author(s):  
F. D. Findlay ◽  
J. C. Polanyi
Keyword(s):  
Excited States ◽  
Rotational Temperature ◽  
Relative Rate ◽  
Infrared Emission ◽  
Vibrational States ◽  
Vibrationally Excited ◽  
Experimental Conditions ◽  
Reduced Pressure ◽  
A Chain ◽  
First Time

When atomic plus molecular hydrogen coming from a Wood's discharge tube are mixed with molecular chlorine, infrared emission is observed (1). At low reagent pressures, ~10−2 mm Hg, this emission can be related to the relative rate of the reaction H + Cl2 → HCl†ν + Cl proceeding to form HCl in vibrationally excited states ν = 1–6, of the ground electronic state. In the present work this system has been investigated for the first time at ~100 × the reagent pressure (~1 mm Hg). The reaction was shown to proceed by a chain mechanism. The translational–rotational temperature was 1300 ± 100 °K under the experimental conditions normally used. The vibrational distribution was notable for the presence of vibrators in levels ν = 7 and 8, which are respectively 4 and 10 kcal higher in energy than the exothermicity of the H + Cl2 reaction. The population in these levels appeared to be related to that in the levels with [Formula: see text]; it was proposed that vibrational–vibrational exchange among these lower levels was responsible for populating the higher ones. A simple model yielded a collision efficiency for HCl†ν=1 + HCl†ν=6 → HCl†ν=7 + HCl†ν=0, of Z1,6t = 6 × 103 collisions per transfer. Addition of HCl to the reaction mixture brought about a redistribution among vibrationally excited states indicative of a fast vibrational transfer, HClν=0 + HCl†ν=2 → 2 HCl†ν=1.At reduced pressure of HCl† the stationary-state distribution among higher vibrational states approximated closely to that observed at 10−2 mm Hg total pressure (where collisional deactivation is insignificant), suggesting that collisional deactivation was not of major importance even at the pressure used in the present work. In order to account for the high translational–rotational temperature, in the absence of substantial vibrational deactivation, it was necessary to suppose that the greater part of the energy liberated by the reaction H + Cl2 went directly into translational and rotational motion of the products.

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