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Publicado: 20 de julho de 2024

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1

Lahankar, Sridhar A., Steven D. Chambreau, Dave Townsend, Frank Suits, John Farnum, Xiubin Zhang, Joel M. Bowman e Arthur G. Suits. "The roaming atom pathway in formaldehyde decomposition". Journal of Chemical Physics 125, n.º 4 (28 de julho de 2006): 044303. http://dx.doi.org/10.1063/1.2202241.

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2

Tawabini, Bassam S., Ole John Nielsen e Theis I. Sølling. "Theoretical study of hydroxyl radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE)". Environmental Science: Processes & Impacts 22, n.º 4 (2020): 1037–44. http://dx.doi.org/10.1039/c9em00588a.

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We have characterized the various pathways for OH radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE) and found an oxidative pathway that leads to complete degradation under the prerequisite that OH radicals are present in excess.
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3

CHEN, ZE-QIN, e YING XUE. "MECHANISMS FOR THE DECOMPOSITION OF HYDROXYL-RADICAL-INDUCED CYTOSINE HYDROPEROXIDES: A COMPUTATIONAL STUDY". Journal of Theoretical and Computational Chemistry 12, n.º 04 (junho de 2013): 1350027. http://dx.doi.org/10.1142/s0219633613500272.

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Hydroxyl-radical-induced damage to cytosine leads to a multitude of base modifications, which contribute to the natural processes of aging, mutagenesis and carcinogenesis. The stable products resulting from the main hydroxyl-radical-induced cytosine hydroperoxide, 5-hydroxy-6-hydroperoxyl-5,6-dihydrocytosine (5-OH-6-OOH-DHC), have been mapped out in the present work for the first time using ab initio calculations. Optimized geometries of all stationary structures in the gas phase were determined at the MP2 and B3LYP using the 6-31G(d) basis set and at the B3LYP/6-311++G(d,p) levels of theory. Energies were also determined at the G3MP2 level of theory. Meanwhile, full optimization of all stationary points were also performed in aqueous solution at the B3LYP/CPCM/6-31G(d) level of theory to evaluate the solvent effect. Three distinct possible pathways, pathways A–C, were evaluated. For pathway C, four channels, channels D–G, were characterized in turn. In each pathway, both the direct and the water-mediated processes were considered. The calculated results clearly manifest that (i) pathway C is kinetically favored over pathways A and B and is the most energetically feasible decomposition process of 5-OH-6-OOH-DHC; (ii) for pathway C, channels D, E and G are energetically feasible mechanisms and 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione, 1-carbamoyl-2-oxo-4,5-dihydroxyimidazolidine, and biuret therefore are predicted to be the kinetically favored decomposition products of 5-OH-6-OOH-DHC; (iii) channel G may be kinetically favored over channels D and E and have the highest possibility to occur; (iv) the thermal decomposition of 5-OH-6-OOH-DHC can be significantly promoted by the presence of one explicit water molecule. Apart from characterizing the experimental products well, the main striking result of the present DFT computational study is the identification of a new theoretical optimum decomposition product, i.e. 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione. The data and insights presented here have elucidated the chemical properties of 5-OH-6-OOH-DHC in free radical reactions and should facilitate to assess their mutagenic features.
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4

Ip, Kuhn, Caroline Colijn e Desmond S. Lun. "Analysis of complex metabolic behavior through pathway decomposition". BMC Systems Biology 5, n.º 1 (2011): 91. http://dx.doi.org/10.1186/1752-0509-5-91.

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5

Lisovskaya, Alexandra G., Irina P. Edimecheva e Oleg I. Shadyro. "A Novel Pathway of Photoinduced Decomposition of Sphingolipids". Photochemistry and Photobiology 88, n.º 4 (24 de abril de 2012): 899–903. http://dx.doi.org/10.1111/j.1751-1097.2012.01148.x.

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6

Brown, Trevor M., Christopher J. Cooksey, Alan T. Dronsfield e Julia H. Fowler. "Pyridines from allyl cobaloximes: a new decomposition pathway". Inorganica Chimica Acta 288, n.º 1 (maio de 1999): 112–17. http://dx.doi.org/10.1016/s0020-1693(99)00047-x.

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7

Matsumiya, Yasuo, e Kazuo Nakajima. "Temperature dependence of decomposition pathway of dimethylaluminum hydride". Journal of Crystal Growth 181, n.º 4 (novembro de 1997): 437–40. http://dx.doi.org/10.1016/s0022-0248(97)00390-4.

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8

Chen, Li, Boya Zhang e Xingwen Li. "Decomposition pathway and kinetic analysis of perfluoroketone C5F10O". Journal of Physics D: Applied Physics 53, n.º 41 (21 de julho de 2020): 415502. http://dx.doi.org/10.1088/1361-6463/ab98c6.

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9

Tayum, Nabam, Nand Kishor Gour, Arumugam Murugan e Bhupesh Kumar Mishra. "Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study". Asian Journal of Chemistry 35, n.º 6 (2023): 1423–28. http://dx.doi.org/10.14233/ajchem.2023.27810.

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The potential energy surface (PES) of the oxidative pathways and unimolecular decomposition of CH3CH2C(O)OCH2CH2O radical formed from ethyl propionate has been investigated in details using ab initio density functional method. In present study, it is revealed that five major decomposition pathways with their kinetic and thermodynamics parameters. The geometries of reactants, transition states and product radicals were optimized using the model DFT method M06-2X along with the 6-31+G(d,p) basis set. The mechanistic, kinetic and thermochemical analysis was carried out at the M06-2X/aug-cc-pVTZ//M06-2X/6-311++G(d,p) level. Based on present results, it can be concluded that the oxidative pathway is the most significant for decomposition of CH3CH2C(O)OCH2CH2O radical. The rate coefficients for each reaction channels were determined in a wide range of temperature 250-450 K.
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10

Bouallagui, A., A. Zanchet, M. Mogren Al Mogren, L. Bañares e A. García-Vela. "A High-level Ab Initio Study of the Destruction of Methanimine under UV Radiation". Astrophysical Journal 956, n.º 1 (1 de outubro de 2023): 22. http://dx.doi.org/10.3847/1538-4357/acf311.

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Abstract The photodecomposition of methanimine (CH2NH) in the interstellar medium through several possible pathways is investigated by means of high-level multireference configuration interaction ab initio calculations. Among these pathways are photodissociation pathways involving hydrogen-atom elimination from both the CH2 and NH groups, and fragmentation into CH2 and NH. Potential-energy curves for the ground and several excited electronic states, as well as nonadiabatic couplings between them, are calculated. Possible dissociation mechanisms are discussed for the different pathways. It is found that the minimum excitation energy required for methanimine dissociation is above 7 eV. By using a two-dimensional representation of methanimine, CH2NH → CHNH2 isomerization is explored as an additional methanimine decomposition pathway. Hydrogen-atom elimination from the CH2 group is also investigated along the isomerization pathway. The results show that the isomerization proceeds by overcoming a transition state that in the first two excited states would require excitation energies similar to or somewhat lower than the typical minimum energies needed for breaking the molecule through the fragmentation pathways. Therefore, CH2NH → CHNH2 isomerization can effectively contribute to methanimine decomposition, competing efficiently with the photodissociation pathways. The radiation content present in the interstellar medium makes possible the occurrence of all the pathways studied.
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11

Vitsios, Dimitrios M., Fotis E. Psomopoulos, Pericles A. Mitkas e Christos A. Ouzounis. "Inference of Pathway Decomposition Across Multiple Species Through Gene Clustering". International Journal on Artificial Intelligence Tools 24, n.º 01 (fevereiro de 2015): 1540003. http://dx.doi.org/10.1142/s0218213015400035.

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In the wake of gene-oriented data analysis in large-scale bioinformatics studies, focus in research is currently shifting towards the analysis of the functional association of genes, namely the metabolic pathways in which genes participate. The goal of this paper is to attempt to identify the core genes in a specific pathway, based on a user-defined selection of genomes. To this end, a novel algorithm has been developed that uses data from the KEGG database, and through the application of the MCL clustering algorithm, identifies clusters that correspond to different “layers” of genes, either on a phylogenetic or a functional level. The algorithm's complexity, evaluated experimentally, is presented and the results on three characteristic case studies are discussed.
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12

Mendes, Adélio. "Understanding catalytic methane decomposition: a swift and cost-effective energy decarbonization pathway". Open Access Government 38, n.º 1 (13 de abril de 2023): 430–31. http://dx.doi.org/10.56367/oag-038-10098.

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Understanding catalytic methane decomposition: a swift and cost-effective energy decarbonization pathway Professor Adélio Mendes from the University of Porto – Faculty of Engineering coordinates the Horizon-funded project “112CO2 – Low temperature catalytic methane decomposition for COx-free hydrogen production” A game-changer low temperature catalytic methane decomposition process proved already >2500 h of continuous operation at 550°C with a constant catalyst productivity of 0.64 gH2/gCat/h. But the experiment is going on, aiming at reaching over 6000 h of fully stable operation, by September 2023; at that moment the technology will reach the stability milestone for becoming a commercial solution. The methane decomposition membrane reactor operates between 550°C and 700°C producing pure hydrogen, according to the reaction equation:
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13

Vodnár, J., P. Fejes, K. Varga e F. Berger. "Decomposition of organic hydroperoxides on cation exchangers Kinetic pathway ofp-tert-butylcumene hydroperoxide decomposition". Applied Catalysis A: General 122, n.º 1 (fevereiro de 1995): 33–40. http://dx.doi.org/10.1016/0926-860x(94)00212-6.

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14

Singh, Hari Ji, Bhupesh Kumar Mishra e Pradeep Kumar Rao. "Computational study on the thermal decomposition and isomerization of the CH3OCF2O• radical". Canadian Journal of Chemistry 90, n.º 4 (abril de 2012): 403–9. http://dx.doi.org/10.1139/v2012-005.

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The geometries of the reactant, products, and transition states involved in the decomposition pathways of the CH3OCF2O• radical formed during the photooxidation of CH3OCHF2 (HFE-152a) have been optimized and characterized at the DFT-B3LYP level of theory using the 6–311G(d,p) basis set. Single-point energy calculations have been made at the G2M (CC,MP2) level of theory. Out of the four prominent decomposition channels considered, the β-C–O bond scission is found to be the dominant path involving a barrier height of 9.78 kcal mol–1 (1 cal = 4.184 J). The thermal rate constant for the above decomposition pathway is evaluated using canonical transition state theory (CTST) and was found to be 5.27 × 104 s–1 at 298 K and 1 atm (1 atm = 101.325 kPa).
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15

Kovács, Imre, János Kiss e Zoltán Kónya. "The Potassium-Induced Decomposition Pathway of HCOOH on Rh(111)". Catalysts 10, n.º 6 (16 de junho de 2020): 675. http://dx.doi.org/10.3390/catal10060675.

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Formic acid (FA) can be considered both a CO and a H2 carrier via selective dehydration and dehydrogenation pathways, respectively. The two processes can be influenced by the modification of the active components of the catalysts used. In the present study the adsorption of FA and the decomposition of the formed formate intermediate were investigated on potassium promoted Rh(111) surfaces. The preadsorbed potassium markedly increased the uptake of FA at 300 K, and influenced the decomposition of formate depending on the potassium coverage. The work function (Δϕ) is increased by the adsorption of FA on K/Rh(111) at 300 K suggesting a large negative charge on the chemisorbed molecule, which could be probably due to the enhanced back-donation of electrons from the K-promoted Rh into an empty π orbital of HCOOH. The binding energy of the formate species is therefore increased resulting in a greater concentration of irreversibly adsorbed formate species. Decomposition of the formate species led to the formation of H2, CO2, H2O, and CO, which desorbed at significantly higher temperatures from the K-promoted surface than from the K-free one as it was proven by thermal desorption studies. Transformation of surface formate to carbonate (evidenced by UPS) and its decomposition and desorption is responsible for the high temperature CO and CO2 formation.
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16

Van Groenigen, Kees-Jan, Johan Six, David Harris e Chris Van Kessel. "Elevated CO2 does not favor a fungal decomposition pathway". Soil Biology and Biochemistry 39, n.º 8 (agosto de 2007): 2168–72. http://dx.doi.org/10.1016/j.soilbio.2007.03.009.

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17

Klamerth, Nikolaus, Wolfgang Gernjak, Sixto Malato, Ana Agüera e Bernhard Lendl. "Photo-Fenton decomposition of chlorfenvinphos: Determination of reaction pathway". Water Research 43, n.º 2 (fevereiro de 2009): 441–49. http://dx.doi.org/10.1016/j.watres.2008.10.013.

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18

Shin, Seung Woo, Chris Thachuk e Erik Winfree. "Verifying chemical reaction network implementations: A pathway decomposition approach". Theoretical Computer Science 765 (abril de 2019): 67–96. http://dx.doi.org/10.1016/j.tcs.2017.10.011.

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19

Benkeser, David, e Jialu Ran. "Nonparametric inference for interventional effects with multiple mediators". Journal of Causal Inference 9, n.º 1 (1 de janeiro de 2021): 172–89. http://dx.doi.org/10.1515/jci-2020-0018.

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Abstract Understanding the pathways whereby an intervention has an effect on an outcome is a common scientific goal. A rich body of literature provides various decompositions of the total intervention effect into pathway-specific effects. Interventional direct and indirect effects provide one such decomposition. Existing estimators of these effects are based on parametric models with confidence interval estimation facilitated via the nonparametric bootstrap. We provide theory that allows for more flexible, possibly machine learning-based, estimation techniques to be considered. In particular, we establish weak convergence results that facilitate the construction of closed-form confidence intervals and hypothesis tests and prove multiple robustness properties of the proposed estimators. Simulations show that inference based on large-sample theory has adequate small-sample performance. Our work thus provides a means of leveraging modern statistical learning techniques in estimation of interventional mediation effects.
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20

JEONG, JOONHEE, SUNGWON LIM e KIJUNG YONG. "THERMAL DECOMPOSITION AND DESORPTION OF DIETHYLAMIDO OF TETRAKIS(DIETHYLAMIDO)ZIRCONIUM (TDEAZr) ON Si(100)". Surface Review and Letters 10, n.º 01 (fevereiro de 2003): 121–25. http://dx.doi.org/10.1142/s0218625x03004706.

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The thermal decomposition pathway and desorption of diethylamido of tetrakis(diethylamido)zirconium [TDEAZr, Zr(N(C2H5)2)4] on Si(100) were studied using temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS). During TPD experiments, ethylethyleneimine (C2H5N=CHCH3), diethylamine [NH(C2H5)2], acetonitrile (CH3CN), ethylene (C2H4) and hydrogen (H2) desorbed as the main decomposition products of diethylamido, which was chemisorbed on Si(100) through the scission of the zirconium–diethylamido bond in TDEAZr. After TPD runs, the formation of silicon carbide and silicon nitride was observed on the surface by XPS, indicating that a complete decomposition of diethylamido proceeded. This could be a reaction pathway of C, N incorporation in the thin film growth using TDEAZr as a Zr precursor.
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21

Humphries, Terry D., Motoaki Matsuo, Guanqiao Li e Shin-ichi Orimo. "Complex transition metal hydrides incorporating ionic hydrogen: thermal decomposition pathway of Na2Mg2FeH8 and Na2Mg2RuH8". Physical Chemistry Chemical Physics 17, n.º 12 (2015): 8276–82. http://dx.doi.org/10.1039/c5cp00258c.

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The optimised syntheses of Na2Mg2FeH8 and Na2Mg2RuH8 are reported and their thermal decomposition pathways established. The enthalpy and entropy of each decomposition step has been determined by PCI measurements.
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22

Yokota, Katsuhiro, Takeshi Kura, Mitsukazu Ochi e Saichi Katayama. "A pathway for the decomposition of YBa2Cu3O7−x in water". Journal of Materials Research 5, n.º 12 (dezembro de 1990): 2790–96. http://dx.doi.org/10.1557/jmr.1990.2790.

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The reactants produced at the start of the reaction of YBC with water include Y2O3, Ba(OH)2, BaCu(OH)3, and Cu2O. The compound Ba(OH)2 changes to form BaCO3, BaC2O4, and Ya(COOH)2 by reacting with CO2 present in the water. Compounds such as BaCuO2, CuO, and Y2BaCuO5 were then produced by reactions among such reactants as Y2O3, Ba(OH)2, BaCu(OH)3, and Cu2O.
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23

Chen, Li, Boya Zhang, Xingwen Li e Tao Yang. "Decomposition pathway of C4F7N gas considering the participation of ions". Journal of Applied Physics 128, n.º 14 (14 de outubro de 2020): 143303. http://dx.doi.org/10.1063/5.0024646.

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24

Lahankar, Sridhar A., Steven D. Chambreau, Xiubin Zhang, Joel M. Bowman e Arthur G. Suits. "Energy dependence of the roaming atom pathway in formaldehyde decomposition". Journal of Chemical Physics 126, n.º 4 (28 de janeiro de 2007): 044314. http://dx.doi.org/10.1063/1.2429660.

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25

Yan, Yigang, Arndt Remhof, Son-Jong Hwang, Hai-Wen Li, Philippe Mauron, Shin-ichi Orimo e Andreas Züttel. "Pressure and temperature dependence of the decomposition pathway of LiBH4". Physical Chemistry Chemical Physics 14, n.º 18 (2012): 6514. http://dx.doi.org/10.1039/c2cp40131b.

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26

Li, Cong, Can Yang, Greg Hather, Ray Liu e Hongyu Zhao. "Efficient Drug-Pathway Association Analysis via Integrative Penalized Matrix Decomposition". IEEE/ACM Transactions on Computational Biology and Bioinformatics 13, n.º 3 (1 de maio de 2016): 531–40. http://dx.doi.org/10.1109/tcbb.2015.2462344.

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27

Wells, Robert H., Xiang-Kui Gu, Wei-Xue Li e Rex T. Skodje. "Understanding Surface Catalyzed Decomposition Reactions Using a Chemical Pathway Analysis". Journal of Physical Chemistry C 122, n.º 49 (14 de novembro de 2018): 28158–72. http://dx.doi.org/10.1021/acs.jpcc.8b09415.

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28

Sheppard, Drew A., Lars H. Jepsen, Matthew R. Rowles, Mark Paskevicius, Torben R. Jensen e Craig E. Buckley. "Decomposition pathway of KAlH4 altered by the addition of Al2S3". Dalton Transactions 48, n.º 15 (2019): 5048–57. http://dx.doi.org/10.1039/c9dt00457b.

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Altering the decomposition pathway of potassium alanate, KAlH4, with aluminium sulfide, Al2S3, presents a new opportunity to release all of the hydrogen, increase the volumetric hydrogen capacity and avoid complications associated with the formation of KH and molten K.
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29

Bo, Zheng, Xinzheng Guo, Xiu Wei, Huachao Yang, Jianhua Yan e Kefa Cen. "Mutualistic decomposition pathway of formaldehyde on O-predosed δ-MnO2". Applied Surface Science 498 (dezembro de 2019): 143784. http://dx.doi.org/10.1016/j.apsusc.2019.143784.

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30

Faisal, Muhammad, Nobuaki Sato, Armando T. Quitain, Hiroyuki Daimon e Koichi Fujie. "Reaction kinetics and pathway of hydrothermal decomposition of aspartic acid". International Journal of Chemical Kinetics 39, n.º 3 (5 de janeiro de 2007): 175–80. http://dx.doi.org/10.1002/kin.20229.

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31

Agarwal, Garvit, Casey Neil Brock, Karun Kumar Rao, Alexandr Fonari, Subodh Tiwari, Jacob L. Gavartin, H. Shaun Kwak, Karl Leswing e Mathew D. Halls. "Insights into Electrolyte Reactivity and Solid Electrolyte Interphase Formation at the Li Metal Anode Surface from DFT Simulations". ECS Meeting Abstracts MA2023-01, n.º 7 (28 de agosto de 2023): 2889. http://dx.doi.org/10.1149/ma2023-0172889mtgabs.

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Solid electrolyte interphase (SEI) is a critical component of lithium ion batteries, yet is poorly characterized and not well understood. We use plane wave density functional theory simulations to perform a comprehensive study of the degradation reaction mechanisms of four electrolyte solvents and additives, ethylene carbonate (EC), propylene carbonate (PC), fluoroethylene carbonate (FEC), and vinylene carbonate (VC), at the Li (001) metal anode surface. The calculations provide fundamental insights into electrolyte decomposition and spontaneous SEI formation. Utilizing automated workflows implemented in the Schrödinger Materials Science Suite, we compute the adsorption energies and calculate the reaction energies for each decomposition pathway. Furthermore, we employ nudged elastic band calculations to compute the decomposition reaction barriers and provide mechanistic insights into the onset of SEI formation. We analyze trends in decomposition reaction energies and the relationships between the reaction energies and the activation barriers for the various electrolyte molecules as a function of applied bias potential. We find that the preferred decomposition pathways are different for the solvent molecules (EC and PC) than for the additives (FEC and VC). Calculations also suggest that applied bias reduces decomposition reaction barriers thus enhancing SEI formation. Such a comprehensive dataset of reaction energies and activation barriers provides useful benchmarks for the development and validation of reactive machine learned force fields for modeling advanced battery chemistries at a larger scale.
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32

Alexander, Benjamin E., Simon J. Coles, Bridget C. Fox, Tahmina F. Khan, Joseph Maliszewski, Alexis Perry, Mateusz B. Pitak, Matthew Whiteman e Mark E. Wood. "Investigating the generation of hydrogen sulfide from the phosphonamidodithioate slow-release donor GYY4137". MedChemComm 6, n.º 9 (2015): 1649–55. http://dx.doi.org/10.1039/c5md00170f.

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Sun, Zijian, Jincheng Ji e Weihua Zhu. "Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations". Molecules 29, n.º 1 (21 de dezembro de 2023): 56. http://dx.doi.org/10.3390/molecules29010056.

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ReaxFF-lg molecular dynamics method was employed to simulate the decomposition processes of IHEM−1 nanoparticles at high temperatures. The findings indicate that the initial decomposition paths of the nanoparticles with different sizes at varying temperatures are similar, where the bimolecular polymerization reaction occurred first. Particle size has little effect on the initial decomposition pathway, whereas there are differences in the numbers of the species during the decomposition and their evolution trends. The formation of the hydroxyl radicals is the dominant decomposition mechanism with the highest reaction frequency. The degradation rate of the IHEM−1 molecules gradually increases with the increasing temperature. The IHEM−1 nanoparticles with smaller sizes exhibit greater decomposition rate constants. The activation energies for the decomposition are lower than the reported experimental values of bulk explosives, which suggests a higher sensitivity.
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34

Gardiner, Michael G., Curtis C. Ho, David S. McGuinness e Yi Ling Liu. "Air and Moisture Tolerant Synthesis of a Chelated bis(NHC) Methylpalladium(II) Complex Relevant to Alkyl Migration Processes in Catalysis". Australian Journal of Chemistry 73, n.º 12 (2020): 1158. http://dx.doi.org/10.1071/ch20194.

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An air- and moisture-tolerant alternate synthetic pathway to the preparation of a cationic chelated bis(NHC) methylpalladium(ii) complex, [{(MesIm)2CH2}Pd(Me)(NCMe)][PF6], is described. The pathway involves the isolation of a bis(NHC) AgI complex, [{(MesIm)2CH2}2Ag2][PF6]2, via metallation of the corresponding diimidazolium salt with Ag2O followed by carbene transfer to [(COD)PdBrMe]. This new method avoids a previously reported unstable intermediate that displayed rapid decomposition at room temperature, attaining the targeted cationic methylpalladium(ii) complex in high yield. CO/ethylene copolymerisation catalysis trials are reported showing solvent dependent catalyst lifetime and copolymer yields. Preliminary ethylene insertion studies are also outlined revealing possible pathways leading towards catalyst deactivation.
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Acevedo, Alison, Ana Berthel, Debra DuBois, Richard R. Almon, William J. Jusko e Ioannis P. Androulakis. "Pathway-Based Analysis of the Liver Response to Intravenous Methylprednisolone Administration in Rats: Acute Versus Chronic Dosing". Gene Regulation and Systems Biology 13 (janeiro de 2019): 117762501984028. http://dx.doi.org/10.1177/1177625019840282.

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Pharmacological time-series data, from comparative dosing studies, are critical to characterizing drug effects. Reconciling the data from multiple studies is inevitably difficult; multiple in vivo high-throughput -omics studies are necessary to capture the global and temporal effects of the drug, but these experiments, though analogous, differ in (microarray or other) platforms, time-scales, and dosing regimens and thus cannot be directly combined or compared. This investigation addresses this reconciliation issue with a meta-analysis technique aimed at assessing the intrinsic activity at the pathway level. The purpose of this is to characterize the dosing effects of methylprednisolone (MPL), a widely used anti-inflammatory and immunosuppressive corticosteroid (CS), within the liver. A multivariate decomposition approach is applied to analyze acute and chronic MPL dosing in male adrenalectomized rats and characterize the dosing-dependent differences in the dynamic response of MPL-responsive signaling and metabolic pathways. We demonstrate how to deconstruct signaling and metabolic pathways into their constituent pathway activities, activities which are scored for intrinsic pathway activity. Dosing-induced changes in the dynamics of pathway activities are compared using a model-based assessment of pathway dynamics, extending the principles of pharmacokinetics/pharmacodynamics (PKPD) to describe pathway activities. The model-based approach enabled us to hypothesize on the likely emergence (or disappearance) of indirect dosing-dependent regulatory interactions, pointing to likely mechanistic implications of dosing of MPL transcriptional regulation. Both acute and chronic MPL administration induced a strong core of activity within pathway families including the following: lipid metabolism, amino acid metabolism, carbohydrate metabolism, metabolism of cofactors and vitamins, regulation of essential organelles, and xenobiotic metabolism pathway families. Pathway activities alter between acute and chronic dosing, indicating that MPL response is dosing dependent. Furthermore, because multiple pathway activities are dominant within a single pathway, we observe that pathways cannot be defined by a single response. Instead, pathways are defined by multiple, complex, and temporally related activities corresponding to different subgroups of genes within each pathway.
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36

Gerlee, P., T. Lundh, B. Zhang e A. R. A. Anderson. "Gene divergence and pathway duplication in the metabolic network of yeast and digital organisms". Journal of The Royal Society Interface 6, n.º 41 (18 de março de 2009): 1233–45. http://dx.doi.org/10.1098/rsif.2008.0514.

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We have studied the metabolic gene–function network in yeast and digital organisms evolved in the artificial life platform A vida . The gene–function network is a bipartite network in which a link exists between a gene and a function (pathway) if that function depends on that gene, and can also be viewed as a decomposition of the more traditional functional gene networks, where two genes are linked if they share any function. We show that the gene–function network exhibits two distinct degree distributions: the gene degree distribution is scale-free while the pathway distribution is exponential. This is true for both yeast and digital organisms, which suggests that this is a general property of evolving systems, and we propose that the scale-free gene degree distribution is due to pathway duplication, i.e. the development of a new pathway where the original function is still retained. Pathway duplication would serve as preferential attachment for the genes, and the experiments with A vida revealed precisely this; genes involved in many pathways are more likely to increase their connectivity. Measuring the overlap between different pathways, in terms of the genes that constitute them, showed that pathway duplication also is a likely mechanism in yeast evolution. This analysis sheds new light on the evolution of genes and functionality, and suggests that function duplication could be an important mechanism in evolution.
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37

Ren, Li Li. "Directly Catalytic Decomposition of H2S to Sulfur and Hydrogen under Microwave Conditions". Advanced Materials Research 129-131 (agosto de 2010): 317–21. http://dx.doi.org/10.4028/www.scientific.net/amr.129-131.317.

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The catalytic decomposition of hydrogen sulfide (H2S) under microwave heating was studied. The effect of microwave supply power on H2S decomposition rate was investigated over MoS2 catalyst and found that 100W was an optimal microwave supply power for this reaction. That is to say, the pathway of H2S decomposition under microwave conditions is different with that under conversional conditions. The activities of Co catalyst with different supports were also compared. The results show that under microwave heating conditions, comparing with Co/ZSM-5 and Co/X-zeolite, Co/5A has a higher activity for decomposition of H2S.
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38

Bourgault, Catherine, Kelsey Shaw e Caetano C. Dorea. "Dominant decomposition pathways in pit latrines: a commentary". Water Science and Technology 80, n.º 7 (1 de outubro de 2019): 1392–94. http://dx.doi.org/10.2166/wst.2019.384.

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Abstract In a recent article an assessment of decomposition within pit latrines measured with regard to chemical oxygen demand (COD) reductions was reported on. Some fundamental concerns were raised with regard to a key assumption of the study. The alternative perspective that is presented here does not support the study's conclusion that anaerobic processes are the dominant decomposition pathway in pit latrines. Furthermore, it is argued that their analysis and some implications of their data interpretation can be viewed in a different manner.
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39

Leverett, Anthony R., Marcus L. Cole e Alasdair I. McKay. "An exceptionally stable NHC complex of indane (InH3)". Dalton Transactions 48, n.º 5 (2019): 1591–94. http://dx.doi.org/10.1039/c8dt04956d.

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A study of the decomposition of the indium trihydride complex, [InH3(IPr)], has identified a decomposition pathway mediated by proximal alkyl C–H bonds on the ligand. This prompted the synthesis of [InH3(IPr*)], which exhibits vastly superior thermal and air stability relative to the reported InH3 complexes.
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40

Wang, Xin, Yan Li Wang, Yan Liu, Ke He Su, Qing Feng Zeng, Lai Fei Cheng e Li Tong Zhang. "A Study of Predominated Pathway of Initial Processes in Chemical Vapor Deposition of Silicon-Carbide from Methyltrichlorosilane and Hydrogen System". Advanced Materials Research 455-456 (janeiro de 2012): 665–70. http://dx.doi.org/10.4028/www.scientific.net/amr.455-456.665.

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The initial pathways in the CVD process of preparing silicon carbides with CH3SiCl3-H2 precursors was searched theoretically, which involves 21 well-defined transition states. The geometries of the species were optimized by employing the B3PW91/6-311G(d,p) method. The energy barriers and the reaction energies were evaluated with the accurate model chemistry method at G3(MP2) level after a non-dynamical electronic correlation detection. The heat capacities and entropies were obtained with statistical thermodynamics. The Gibbs free energies at 298.15 K and 1200 K for all the possible elementary reactions, including both direct decomposition and the radical attacking dissociations for MTS were reported. The energies at any temperature could be derived classically by using the analytical heat capacities. It was found that the free radical reactions have clearly kinetic ascendency to be the most efficient decomposition pathway.
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41

Wu, Zhihong, Haoxi Ben, Yunyi Yang, Ying Luo, Kai Nie, Wei Jiang e Guangting Han. "In-depth study on the effect of oxygen-containing functional groups in pyrolysis oil by P-31 NMR". RSC Advances 9, n.º 47 (2019): 27157–66. http://dx.doi.org/10.1039/c9ra04099d.

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42

Wood, Thomas J., Joshua W. Makepeace, Hazel M. A. Hunter, Martin O. Jones e William I. F. David. "Isotopic studies of the ammonia decomposition reaction mediated by sodium amide". Physical Chemistry Chemical Physics 17, n.º 35 (2015): 22999–3006. http://dx.doi.org/10.1039/c5cp03560k.

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43

Heren, Zerrin, Cem Keser, C. Cüneyt Ersanlı, O. Zafer Yeşilel e Orhan Büyükgüngör. "Synthesis, Spectral and Thermal Studies, and Crystal Structure of cis-Bis(imidazole)bis(picolinato)copper(II) Dihydrate [Cu(pic)2(im)2] ·2H2O". Zeitschrift für Naturforschung B 61, n.º 9 (1 de setembro de 2006): 1072–78. http://dx.doi.org/10.1515/znb-2006-0905.

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Abstract The mixed-ligand picolinato (pic) complex of Cu(II) with imidazole (im), [Cu(pic)2(im)2] ・2H2O, was synthesized and characterized by elemental analysis, magnetic susceptibility, spectral methods (UV/vis and FT-IR), simultaneous TG, DTA techniques, mass spectroscopy, and X-ray diffraction. The complex crystallizes in the monoclinic space group Cc with the following unit cell parameters: a = 16.381(1), b = 9.556(1), c = 5.177(1) Å , β = 119.074(5)°, Z = 4. In the octahedral complex, the picolinato ligands are coordinated to the copper(II) ion as bidentate N,O-donors forming chelate rings. The imidazole ligands are N-coordinated at cis positions. The thermal decomposition pathway of the complex has been studied by the help of thermal analyses data (TG and DTA) and of the mass spectroscopic fragmentation pattern. The volatile products observed in the thermal decomposition process were also observed in the mass spectrometer ionisation process, except for the molecular peak, and it was concluded that the ionisation and thermal decomposition pathways of the complex resemble each other.
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44

Jang, Joonyoung, Hee-eun Kim, Suhee Kang, Jin Ho Bang e Caroline Sunyong Lee. "Urea-assisted template-less synthesis of heavily nitrogen-doped hollow carbon fibers for the anode material of lithium-ion batteries". New Journal of Chemistry 43, n.º 9 (2019): 3821–28. http://dx.doi.org/10.1039/c8nj05807e.

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45

Ramgobin, Aditya, Gaëlle Fontaine e Serge Bourbigot. "A Case Study of Polyetheretherketone (II): Playing with Oxygen Concentration and Modeling Thermal Decomposition of a High-Performance Material". Polymers 12, n.º 7 (16 de julho de 2020): 1577. http://dx.doi.org/10.3390/polym12071577.

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Kinetic decomposition models for the thermal decomposition of a high-performance polymeric material (polyetheretherketone, PEEK) were determined from specific techniques. Experimental data from thermogravimetric analysis (TGA) and previously elucidated decomposition mechanisms were combined with a numerical simulating tool to establish a comprehensive kinetic model for the decomposition of PEEK under three atmospheres: nitrogen, 2% oxygen, and synthetic air. Multistepped kinetic models with subsequent and competitive reactions were established by taking into consideration the different types of reactions that may occur during the thermal decomposition of the material (chain scission, thermo-oxidation, char formation). The decomposition products and decomposition mechanism of PEEK which were established in our previous report allowed for the elucidation of the kinetic decomposition models. A three-stepped kinetic thermal decomposition pathway was a good fit to model the thermal decomposition of PEEK under nitrogen. The kinetic model involved an autocatalytic type of reaction followed by competitive and successive nth order reactions. Such types of models were set up for the evaluation of the kinetics of the thermal decomposition of PEEK under 2% oxygen and in air, leading to models with satisfactory fidelity.
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46

van Eekert, Miriam H. A., Walter T. Gibson, Belen Torondel, Faraji Abilahi, Bernard Liseki, Els Schuman, Colin Sumpter e Jeroen H. J. Ensink. "Anaerobic digestion is the dominant pathway for pit latrine decomposition and is limited by intrinsic factors". Water Science and Technology 79, n.º 12 (15 de junho de 2019): 2242–50. http://dx.doi.org/10.2166/wst.2019.220.

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Abstract In vitro methods were used to assess the full potential for decomposition (measured as biogas formation) from pit latrine samples taken from the top layer of 15 Tanzanian latrines. We found considerable variability in the decomposition rate and extent. This was compared with decomposition in the same latrines, measured by comparing top layer composition with fresh stools and deeper (older) layers, to assess whether this potential was realised in situ. Results showed a close match between the extent of organic material breakdown in situ and in vitro, indicating that anaerobic digestion is the dominant pathway in latrines. The average potential decrease in chemical oxygen demand (COD) (determined as methane production in vitro within 60 days) and actual measured decrease in situ are 68.9% ± 11.3 and 69.7% ± 19.4, respectively. However in the in vitro tests, where samples were diluted in water, full decomposition was achieved in 2 months, whereas in situ it can take years; this suggests that water addition may offer a simple route to improving latrine performance. The results also allowed us to estimate, for the first time to our knowledge using experimental data, the contribution that latrines make to greenhouse gas emissions globally. This amounts to ∼2% of annual US emissions.
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47

Keiser, Ashley D., Robert Warren, Timothy Filley e Mark A. Bradford. "Signatures of an abiotic decomposition pathway in temperate forest leaf litter". Biogeochemistry 153, n.º 2 (16 de março de 2021): 177–90. http://dx.doi.org/10.1007/s10533-021-00777-9.

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48

Kim, Dong Young, Han Myoung Lee, Seung Kyu Min, Yeonchoo Cho, In-Chul Hwang, Kunwoo Han, Je Young Kim e Kwang S. Kim. "CO2 Capturing Mechanism in Aqueous Ammonia: NH3-Driven Decomposition−Recombination Pathway". Journal of Physical Chemistry Letters 2, n.º 7 (7 de março de 2011): 689–94. http://dx.doi.org/10.1021/jz200095j.

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49

Napier, Mary E., e Peter C. Stair. "Decomposition pathway for model fluorinated ethers on the clean iron surface". Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 10, n.º 4 (julho de 1992): 2704–8. http://dx.doi.org/10.1116/1.577962.

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50

Schwerdt, Ian J., Casey G. Hawkins, Bryan Taylor, Alexandria Brenkmann, Sean Martinson e Luther W. McDonald IV. "Uranium oxide synthetic pathway discernment through thermal decomposition and morphological analysis". Radiochimica Acta 107, n.º 3 (26 de março de 2019): 193–205. http://dx.doi.org/10.1515/ract-2018-3033.

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Abstract Many commercial processes exist for converting uranium from ore to the desired uranium compound for use in nuclear power or nuclear weapons. Accurately determining the processing history of the uranium ore concentrates (UOCs) and their calcination products, can greatly aid a nuclear forensics investigation of unknown or interdicted nuclear materials. In this study, two novel forensic signatures, based on nuclear materials synthesis, were pursued. Thermogravimetric analysis – mass spectrometry (TGA-MS) was utilized for its ability to discern UOCs based on mass changes and evolved gas species; while scanning electron microscopy (SEM), in conjunction with particle segmentation, was performed to identify microfeatures present in the calcination and reduction products (i.e. UO3, U3O8, and UO2) that are unique to the starting UOC. In total, five UOCs from common commercial processing routes including: ammonium diuranate (ADU), uranyl peroxide (UO4), sodium diuranate (SDU), uranyl hydroxide (UH), and ammonium uranyl carbonate (AUC), were synthesized from uranyl nitrate solutions. Samples of these materials were calcined in air at 400 °C and 800 °C. The 800 °C calcination product was subsequently reduced with hydrogen gas at 510 °C. The starting UOCs were investigated using TGA-MS; while SEM quantitative morphological analysis was used to identify signatures in the calcination products. Powder X-ray diffractometry (p-XRD) was used to identify the composition of each UOC and the subsequent calcination products. TGA-MS of the starting UOCs indicate temperature-dependent dehydration, volatilization, and reduction events that were unique to each material; thus making this a quantifiable signature of the initial material in the processing history. In addition, p-XRD, in conjunction with quantitative morphological analysis, was capable of discriminating calcination products of each processing history at the 99 % confidence level. Quantifying these nuclear material properties, enables nuclear forensics scientists to better identify the origin of unknown or interdicted nuclear materials.
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