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 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.

A novel Cu-nanowire@Quasi-MOF via mild pyrolysis of a bimetal-MOF for the selective oxidation of benzyl alcohol in air

2019 ◽  
Vol 3 (11) ◽  
pp. 2363-2373 ◽  
Author(s):  
Yan Shen ◽  
Li-Wei Bao ◽  
Fang-Zhou Sun ◽  
Tong-Liang Hu
Keyword(s):  
Thermal Decomposition ◽  
Benzyl Alcohol ◽  
Selective Oxidation ◽  
Catalytic Performance ◽  
Oxidation Of Benzyl Alcohol ◽  
Mild Pyrolysis ◽  
First Time ◽  
Excellent Catalytic Performance

A Cu-nanowire@Quasi-MOF was synthesized using a Cu/Co bimetal-MOF via a thermal decomposition strategy for the first time. The Cu-nanowire@Quasi-MOF exhibits excellent catalytic performance in the selective oxidation of benzyl alcohol in air.

Theoretical Study on Thermal Hazardous Properties of C18H10O11 and C18H18O7 Organic Peroxides

2013 ◽  
Vol 787 ◽  
pp. 301-305
Author(s):  
Yun Bo He ◽  
Wei Wang ◽  
Shi Xiong Wang ◽  
Xiang Jun Yang ◽  
Hong Guo
Keyword(s):  
Molecular Structure ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Organic Peroxides ◽  
Quantum Chemistry Calculation ◽  
The Past ◽  
Chemistry Calculation ◽  
The Stability

The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>8a>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a,1b,8b exhibit high safety.

Experimental and Theoretical Study on the Thermal Decomposition of C3H6 (Propene)

2015 ◽  
Vol 119 (8) ◽  
pp. 1229-1237 ◽  
Author(s):  
Wei-Chung Hung ◽  
Chieh-Ying Tsai ◽  
Hiroyuki Matsui ◽  
Niann-Shiah Wang ◽  
Akira Miyoshi
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study

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.

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