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... Establishing an ideal photocatalytic system with efficient reactive oxygen species (ROS) generation has been regarded as the linchpin for realizing efficient nitric oxide (NO) removal and unveiling the ROS-mediated mechanism. In this work, a novel oxygen-deficient 0D/1D Bi₃.₆₄Mo₀.₃₆O₆.₅₅/Bi₂MoO₆ heterojunctions (BMO-12-H) were successfully synthesized under the enlightenment of clarified crystal g ...
... Activatable phototherapeutic agents (PTA) in one system with synergistic gas therapy (GT) and photothermal therapy (PTT) hold great promise for highly efficient tumor treatments. In this study, an activatable multifunctional platform with photothermal conversion “turn on” features via nitric oxide (NO) release for synergistic GT and PTT was rationally designed using an aryl N-nitrosamine (NO-donat ...
... Currently, mounting demand for safe natural bioactives has strengthened marine algae as an important source of nutraceuticals to tackle lifestyle diseases. Indian brown algae (Padina tetrastromatica) comprises several nutraceutical constituents with proposed anti-obese properties. In the present study, we have isolated, characterized fucoxanthin, polysaccharides (laminaran and fucoidan) and total ...
... Irisin is mainly synthesized by skeletal muscle tissue, where it is believed to be responsible for the benefits of exercise on metabolism and cardiovascular system. In adipose tissue, its best-known effect is the browning of white adipocytes, resulting in the increase of thermogenesis and energy expenditure. As it has been largely documented that metabolic dysfunctions can frequently be associated ...
atmospheric chemistry; global warming potential; heat production; hydroxyl radicals; nitric oxide; oxidants; oxidation; potential energy; temperature
Abstract:
... To understand the atmospheric chemistry of hydrofluoroethers, we have studied the oxidation of a highly fluorinated compound n-C₂F₅CF(OCH₃)CF(CF₃)₂ (HFE-7300) by OH/Cl oxidants. Here, we have employed M06-2X functional along with a 6-31 + G(d,p) basis set to obtain the optimized structures, various forms of energies, and different modes of frequencies for all species. We have characterized energie ...
... 2,2′,2′′,4,4′,4′′,6,6′,6′′-Nonanitro-1,1′:3′,1′′-terphenyl (NONA) is currently recognized as an excellent heat-resistant explosive. To improve the atomistic understanding of the thermal decomposition paths of NONA, we performed a series of reactive force field (ReaxFF) molecular dynamics simulations under extreme conditions of temperature and pressure. The results show that two distinct initial de ...
... As a key parameter of fuel, the heat release characteristics of ammonia (NH3) flames under hydrogen (H2)-enriched conditions constitute the emphasis of this research. The effect of H2 addition on heat release characteristics of premixed laminar NH3 flames are numerically investigated by considering the detailed chemical mechanism. The NH3, O2, H2O, NO, and N2O mole fraction distributions based on ...
... Leptin, the product of the ob gene, was originally described as a satiety factor, playing a crucial role in the control of body weight. Nevertheless, the wide distribution of leptin receptors in peripheral tissues supports that leptin exerts pleiotropic biological effects, consisting of the modulation of numerous processes including thermogenesis, reproduction, angiogenesis, hematopoiesis, osteoge ...
... The mechanism and kinetics for the reaction of dimethyl carbonate (DMC) with OH radical have been studied by using quantum chemical methods. Four reaction pathways were identified for the initial reaction. In the first two pathways, hydrogen atom abstraction is taking place and alkyl radical intermediate is formed with the energy barrier of 6.4 and 7.9 kcal/mol. In the third pathway, OH addition r ...
... Converting toxic air pollutants such as nitric oxide (NO) and carbon monoxide (CO) into less harmful gases remains a critical challenge for many industrial technologies. Here, by performing first-principles calculations, we introduce a cheap, stable and novel catalyst for the conversion of NO and CO molecules into N₂O and CO₂ using Al-doped MoS₂ (Al–MoS₂). According to our results, dissociation of ...
active sites; carbon dioxide; carbon monoxide; chemical bonding; dehydrogenation; density functional theory; energy; fuels; heat production; nitric oxide
Abstract:
... The mechanism of the reaction between char and nitric oxide (NO) on zigzag and armchair edge structures was studied based on density functional theory (DFT). Four possible pathways were presented to illustrate the chemical processes. The results show that the activation step and the release of carbon monoxide (CO) and carbon dioxide (CO₂) are the controlling steps in the NO–char reaction. The exot ...
... A better understanding of how dynamics of physical and chemical changes occur during vermicomposting process would be helpful for determining the stability and maturity of vermicompost. For improving the knowledge about this issue several instrumental techniques were used in the present study to analyse the physical and chemical changes as a function of vermicomposting time of banana stem waste (B ...
... Thermal decomposition behavior of hydroxyl terminated polyether (HTPE) based polyurethanes (PUs) containing glycerol triacetate (TA), bis(2,2-dinitropropyl)-acetal/formal (BDNPA/F, also known as A3) and N-butyl-N-(2-nitroxyethyl)nitramine (NENA) respectively as plasticizers were investigated by the combination of differential scanning calorimetry-thermogravimetry-mass spectrometry-Fourier transfor ...
Giovanna Cutrone; Gábor Benkovics; Milo Malanga; Juan Manuel Casas-Solvas; Éva Fenyvesi; Salvatore Sortino; Luis García-Fuentes; Antonio Vargas-Berenguel
... Two β-cyclodextrin derivatives randomly appended on the primary face with both the nitric oxide (NO) photodonor 4-nitro-3-(trifluoromethyl)aniline and a mannose or α(1→2)mannobioside residue are reported to construct targeted NO photoreleasing nanocarriers. 2D ROESY and PGSE NMR suggested supramolecular homodimerization in water by inclusion of the nitroaniline group into the facing macrocycle cav ...
... Open-shell molecules on metal oxide surfaces frequently display cooperative adsorption mechanisms, where pairs of adsorbates are significantly more stable than the isolated species. In this work, density functional theory is used to investigate the cooperative adsorption of OHH and NO₂NO on rocksalt BaO(100), rutile TiO₂(110), fluorite CeO₂(111), and tetragonal PdO(101) surfaces. The OH and NO₂ ...
... Accurate knowledge of the combustion gas composition is necessary for practical combustion systems where emissions reduction is a major concern. Industries use a variety of sensor technologies, many of which can be expensive. In industries that use plant biomass for heat production, a constant fuel composition is often assumed for estimation of unmeasured exhaust gas species and for the calculatio ...
catalysts; chemical bonding; density functional theory; dissociation; energy; heat production; nitric oxide; nitrogen; nitrous oxide; reaction mechanisms; temperature
Abstract:
... The reaction mechanism of nitric oxide (NO) reduction to nitrous oxide (N₂O) and N₂ catalyzed by a Cr-phthalocyanine sheet (CrPc) was investigated using periodic density functional theory (DFT). The results show that direct NO dissociation on the catalyst is inhibited by a large energy barrier owing to the difficulty of direct cleavage of the strong NO bond. The dimer mechanism in which two NO mol ...
... Thermogravimetric–differential thermal analysis (TG–DTA) and accelerating rate calorimetry (ARC) were performed to understand thermal characteristics and kinetics of energetic N,N′-dinitro-4,4′-azo-Bis(1,2,4-triazolone) (DNZTO). A single sharp and narrow exothermic decomposition occurred at 143.3, 150.3, 156.4, 157.4, 159.8 and 160.3°C at different heating rates (0.5, 1, 2, 3, 4, and 5°Cmin⁻¹) sug ...
... A one-dimensional energetic complex (Na[CL-14·2H₂O]) constructed from sodium and 5,7-diamino-4,6-dinitrobenzofuroxan (CL-14) was synthesized, and its crystal structure was analyzed by X-ray diffraction. The crystal belongs to a monoclinic system with space group P2₁/c. The complex possesses a one-dimensional coordination framework based on the [ONaN]ₙ chain, which might result in its low sensitivi ...
... Pyrolyzed biochars from an industrial medicinal residue waste were modified by microwave activation and NH4Cl impregnation. Mercury adsorption of different modified biochars was investigated in a quartz fixed-bed reactor. The results indicated that both physisorption and chemisorption of Hg0 occurred on the surface of M6WN5 which was modified both microwave and 5wt.% NH4Cl loading, and exothermic ...
... The reaction of emulsion explosives (ammonium nitrate) with pyrite was studied using techniques of TG-DTG-DTA. TG–DSC–MS was also used to analyze samples thermal decomposition process. When a mixture of pyrite and emulsion explosives was heated at a constant heating rate of 10K/min from room temperature to 350°C, exothermic reactions occurred at about 200°C. The essence of reaction between emulsio ...
... Using pyridine nitrogen as representative of nitrogen-containing char model, detailed theoretical calculations based on DFT (density functional theory) and conventional TST (transition state theory) are carried out to investigate the thermodynamics and kinetics of the heterogeneous interaction between NO (nitric oxide) and char(N) (char bound nitrogen) during coal combustion. Focus is directed on ...
activation energy; active sites; carbon dioxide; density functional theory; energy; heat production; moieties; nitric oxide; nitrogen; oxygen
Abstract:
... Comprehensive theoretical calculations are carried out to investigate the nitric oxide (NO) heterogeneous reduction mechanism in the presence of hydroxyl (OH) and carbonyl (>CO) groups. Energetics (activation energy and thermochemistry data) and kinetics (thermal rate constant) for the proposed pathways are provided by density functional theory (DFT) and conventional transition state theory (TST), ...
benzene; chemical structure; density functional theory; hardness; heat production; longevity; methyl salicylate; nitric oxide; oxidation; reaction mechanisms; temperature; topology
Abstract:
... In the present study, a possible reaction mechanism for the degradation through Cl initiated atmospheric oxidation of methyl salicylate (MeSA) was studied using density functional theory at B3LYP and M06-2X levels of theory with 6-311++G(d,p) basis set. The degradation occurred through an abstraction process at the meta position of MeSA along the entire reaction path. The barrier height values ind ...
... Temperature-programmed oxidation (TPO) experiments were used to evaluate the performance of uniformly (standard) and nonuniformly (zoned) distributed Pt/Al₂O₃ catalysts after homogeneous and heterogeneous thermal degradation. Both catalysts were homogeneously aged in an oven by exposing the entire catalyst to 750 °C in air for 4 h at atmospheric pressure. In heterogeneous aging, only the back of t ...
... Polar bears (Ursus maritimus) face extremely cold temperatures and periods of fasting, which might result in more severe energetic challenges than those experienced by their sister species, the brown bear (U. arctos). We have examined the mitochondrial and nuclear genomes of polar and brown bears to investigate whether polar bears demonstrate lineage-specific signals of molecular adaptation in gen ...
... A novel energetic green combustion catalyst, 1,8-dihydroxy-4,5-dinitroanthraquinone barium salt (DHDNEBa), was firstly synthesized by the process of metathesis reaction with a yield of 95.7%, and its structure and thermal behavior were characterized by IR, elemental analysis, thermogravimetry analysis (TGA) and differential scanning calorimetry (DSC). The thermal decomposition kinetics and mechani ...
... Aminyl free radicals of the form RN•H are formed in the photochemical oxidation of primary amines, and their reaction with •NO is an important tropospheric sink. Reaction of the parent methylamidogen radical (CH₃N•H) with •NO in the gas phase has been studied using quantum chemical techniques and RRKM theory/master equation based kinetic modeling. Calculations with the G3X-K composite theoretical ...
... Ammonia is the most abundant reduced nitrogen species in the atmosphere and an important precursor in the industrial-scale production of nitric acid. A coated-wall flow tube coupled to a chemiluminescence NOₓ analyzer was used to study the kinetics of NH₃ uptake and NOₓ formation from photochemistry initiated on irradiated (λ > 290 nm) TiO₂ surfaces under atmospherically relevant conditions. The s ...
... Mechanochemistry plays a crucial role in characterizing the superfine char surface chemistry properties. Conventional char with carbonyl oxygen(>CO) bonded to its surface is applied to represent the superfine char model for the first time. Comparisons of two char models are performed and the results reveal that surface oxygen is responsible for high reactivity of CO desorption. Comprehensive densi ...
... 4-Amino-3,5-dinitro-1H-pyrazole (LLM-116) was synthesized by vicarious nucleophilic substitution (VNS) reaction, and its structure was characterized by NMR, IR and element analysis. The thermal decomposition kinetics and mechanism were studied by means of different heating rate differential scanning calorimetry (DSC), thermolysis in situ rapid-scan FTIR and simultaneous TG–MS technology. The resul ...
... Thermal decomposition studies on two energetic triazole derivatives, viz N-(2,4-dinitrophenyl)-3-nitro-1,2,4-triazole (1a) and N-(2,4-dinitrophenyl)-3-azido-1,2,4-triazole (1b) have been investigated using simultaneous TG-DTA and TG-GC/MS techniques. Both compounds (1a) & (1b) showed good thermal stability, with exothermic decomposition peaks at 349°C and 217°C, respectively on DTA. Compound (1a) ...
arginine; brown adipose tissue; copper; gene expression; heat production; manganese; messenger RNA; mitochondria; nitric oxide; protein synthesis; rats; superoxide anion; superoxide dismutase; temperature; transcription (genetics); transcription factor NF-kappa B
Abstract:
... Cold-exposure activates interscapular brown adipose tissue (IBAT) non-shivering thermogenesis that relies primarily on intensification of metabolic rate and uncoupling. During cold-acclimation, uncoupling in IBAT decreases superoxide (O₂ ·⁻) production and as an adaptive response the activities of manganese and copper, zinc superoxide dismutase (Mn- and CuZn-SOD, respectively) are decreased, as we ...
... Background: Leptin and nitric oxide (NO) on their own participate in the control of non-shivering thermogenesis. However, the functional interplay between both factors in this process has not been explored so far. Therefore, the aim of the present study was to analyze the impact of the absence of the inducible NO synthase (iNOS) gene in the regulation of energy balance in ob/ob mice. Methods and F ...
Arabidopsis; callus; ethylene; heat production; hydrogen peroxide; models; nitric oxide; ripening; salt stress; salt tolerance
Abstract:
... Alternative respiratory pathway (AP) plays an important role in plant thermogenesis, fruit ripening and responses to environmental stresses. AP may participate in the adaptation to salt stress since salt stress increased the activity of the AP. Recently, new evidence revealed that ethylene and hydrogen peroxide (H₂O₂) are involved in the salt-induced increase of the AP, which plays an important ro ...
... Metal particles in a Rh/γ-Al₂O₃ catalyst of differing particle size are oxidised by NO/He within 5 seconds at 313 K; rapid, highly exothermic dissociative chemisorption of NO is the initial step. ...