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Journal articles on the topic 'Thermochemical and kinetic studies'

Author: Grafiati

Published: 16 November 2024

Last updated: 31 July 2025

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1

Krishnan, K., G. A. Rama Rao, K. D. Singh Mudher, and V. Venugopal. "Thermochemical and kinetic studies on CeTe2O6." Journal of Alloys and Compounds 244, no. 1-2 (1996): 79–84. http://dx.doi.org/10.1016/s0925-8388(96)02435-8.

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2

Krishnan, K., G. A. Rama Rao, K. D. Singh Mudher, and V. Venugopal. "Thermochemical and kinetic studies on ThTe2O6." Journal of Nuclear Materials 230, no. 1 (1996): 61–66. http://dx.doi.org/10.1016/0022-3115(96)80011-0.

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3

Lucarini, Marco, Gian Franco Pedulli, Luca Valgimigli, Riccardo Amorati, and Francesco Minisci. "Thermochemical and Kinetic Studies of a Bisphenol Antioxidant." Journal of Organic Chemistry 66, no. 16 (2001): 5456–62. http://dx.doi.org/10.1021/jo015653s.

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4

Amorati, Riccardo, Marco Lucarini, Veronica Mugnaini, et al. "Hydroxylamines as Oxidation Catalysts: Thermochemical and Kinetic Studies." Journal of Organic Chemistry 68, no. 5 (2003): 1747–54. http://dx.doi.org/10.1021/jo026660z.

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5

Park, Sunyong, kyeong sik kang, Kwang Cheol Oh, et al. "Development and validation of mass reduction prediction model during torrefaction using biomass chemical composition analysis." Development and validation of mass reduction prediction model during torrefaction using biomass chemical composition analysis 20, no. 5 (2025): e0323940. https://doi.org/10.1371/journal.pone.0323940.

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Thermochemical processes employ heat to transform biomass into energy. In these processes, heat supply and biomass type can affect the products, therefore understanding them is critical. Confirming these changes directly requires time and resources. Several hypotheses have been proposed to explain these changes. So, the purpose of this work was to investigate mass loss during thermochemical reactions utilising available kinetic parameters. This study comprised previously pyrolysed herbal agricultural biomass (soybean pod, corncob), woody agricultural biomass (pepper stem, grape pruning branch)

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Golovanova, O. F., G. V. Sitonina, V. I. Pepekin, B. L. Korsunskii, and F. I. Dubovitskii. "Kinetic and thermochemical studies of N-nitro and N-nitrosomorpholine." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 37, no. 5 (1988): 881–86. http://dx.doi.org/10.1007/bf00957051.

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7

Fedunik-Hofman, Larissa, Alicia Bayon, and Scott W. Donne. "Kinetics of Solid-Gas Reactions and Their Application to Carbonate Looping Systems." Energies 12, no. 15 (2019): 2981. http://dx.doi.org/10.3390/en12152981.

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Reaction kinetics is an important field of study in chemical engineering to translate laboratory-scale studies to large-scale reactor conditions. The procedures used to determine kinetic parameters (activation energy, pre-exponential factor and the reaction model) include model-fitting, model-free and generalized methods, which have been extensively used in published literature to model solid-gas reactions. A comprehensive review of kinetic analysis methods will be presented using the example of carbonate looping, an important process applied to thermochemical energy storage and carbon capture

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Park, Sunyong, Kyeong Sik Kang, Kwang Cheol Oh, et al. "Development and validation of mass reduction prediction model during torrefaction using biomass chemical composition analysis." PLOS One 20, no. 5 (2025): e0323940. https://doi.org/10.1371/journal.pone.0323940.

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Thermochemical processes employ heat to transform biomass into energy. In these processes, heat supply and biomass type can affect the products, therefore understanding them is critical. Confirming these changes directly requires time and resources. Several hypotheses have been proposed to explain these changes. So, the purpose of this work was to investigate mass loss during thermochemical reactions utilising available kinetic parameters. This study comprised previously pyrolysed herbal agricultural biomass (soybean pod, corncob), woody agricultural biomass (pepper stem, grape pruning branch)

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9

Gokon, Nobuyuki, Kosuke Hayashi, Hiroki Sawaguri, and Fumiya Ohashi. "Long-Term Thermal Cycling Test and Heat-Charging Kinetics of Fe-Substituted Mn2O3 for Next-Generation Concentrated Solar Power Using Thermochemical Energy Storage at High Temperatures." Energies 15, no. 13 (2022): 4812. http://dx.doi.org/10.3390/en15134812.

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We studied the performance in terms of the long-term cyclic thermal storage and heat-charging kinetics of Fe-substituted manganese oxide for use in thermochemical energy storage at temperatures exceeding 550 °C in a next-generation concentrated solar power system in which a gas stream containing oxygen is used for reversible thermochemical processes. The Fe-substituted Mn2O3 was evaluated from the viewpoint of its microstructural characteristics, thermodynamic phase transitions, and long-term cycling stability. A kinetic analysis of the heat-charging mode was performed at different heating rat

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10

Zhao, Wei, Xinglian Yang, Jingying Wang, Yongkang Zheng, and Yue Zhou. "Evaluation of Thermodynamic and Chemical Kinetic Models for Hypersonic and High-Temperature Flow Simulation." Applied Sciences 13, no. 17 (2023): 9991. http://dx.doi.org/10.3390/app13179991.

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Significant thermochemical nonequilibrium effects always exist in the flow field around hypersonic vehicle at extreme flight condition. Previous studies have proposed various thermodynamic and chemical kinetic models to describe the thermochemical nonequilibrium processes in hypersonic and high-temperature flow. However, different selections from such models might lead to remarkable variations in computational burden and prediction accuracy, which is still a matter of being unclear. In the present study, different commonly studied models for calculating the thermochemical nonequilibrium are sy

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11

Aworanti, Oluwafunmilayo Abiola, Oluseye Omotoso Agbede, Samuel Enahoro Agarry, et al. "Decoding Anaerobic Digestion: A Holistic Analysis of Biomass Waste Technology, Process Kinetics, and Operational Variables." Energies 16, no. 8 (2023): 3378. http://dx.doi.org/10.3390/en16083378.

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The continual generation and discharge of waste are currently considered two of the main environmental problems worldwide. There are several waste management options that can be applied, though anaerobic digestion (AD) process technology seems to be one of the best, most reliable, and feasible technological options that have attracted remarkable attention due to its benefits, including the generation of renewable energy in the form of biogas and biomethane. There is a large amount of literature available on AD; however, with the continuous, progressive, and innovative technological development

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Ferracci, Valerio, and David M. Rowley. "Kinetic and thermochemical studies of the ClO + ClO + M ⇄ Cl2O2 + M reaction." Physical Chemistry Chemical Physics 12, no. 37 (2010): 11596. http://dx.doi.org/10.1039/c0cp00308e.

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13

Nayak, Suresh K., and Theodore J. Burkey. "Photosubstitution of iron carbonyl phosphine complexes: quantum yield, kinetic, and thermochemical studies." Journal of the American Chemical Society 115, no. 14 (1993): 6391–97. http://dx.doi.org/10.1021/ja00067a064.

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14

Karasavvas, Evgenios, Athanasios Scaltsoyiannes, Andy Antzaras, et al. "One-Dimensional Heterogeneous Reaction Model of a Drop-Tube Carbonator Reactor for Thermochemical Energy Storage Applications." Energies 13, no. 22 (2020): 5905. http://dx.doi.org/10.3390/en13225905.

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Calcium looping systems constitute a promising candidate for thermochemical energy storage (TCES) applications, as evidenced by the constantly escalating scientific and industrial interest. However, the technologically feasible transition from the research scale towards industrial and highly competitive markets sets as a prerequisite the optimal design and operation of the process, especially corresponding reactors. The present study investigates for the first time the development of a detailed, one-dimensional mathematical model for the steady-state simulation of a novel drop-tube carbonator

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15

Moens, Eli K. C., Yoshi W. Marien, Alessandro D. Trigilio, Kevin M. Van Geem, Paul H. M. Van Steenberge, and Dagmar R. D’hooge. "Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation." Processes 11, no. 6 (2023): 1623. http://dx.doi.org/10.3390/pr11061623.

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As societal interest in recycling of plastics increases, modeling thermochemical recycling of vinyl polymers, e.g., via pyrolysis or reactive extrusion, becomes increasingly important. A key aspect remains the reliability of the simulation results with fewer evaluation studies regarding convergence as in the polymerization or polymer reaction engineering field. Using the coupled matrix-based Monte Carlo (CMMC) framework, tracking the unzipping of individual chains according to a general intrinsic reaction scheme consisting of fission, β-scission, and termination, it is however illustrated that

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Fazylov, S. D., O. A. Nurkenov, A. Zh Sarsenbekova, et al. "THERMOCHEMICAL PROPERTIES OF SILVER NANOPARTICLE COMPOSITIONS FUNCTIONALIZED BY CYTISINE BETAOLIGOSACCHARIDE CLATHRATE." Chemical Journal of Kazakhstan, no. 2 (June 30, 2025): 92–102. https://doi.org/10.51580/2025-2.2710-1185.25.

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Introduction. The article discusses the thermochemical properties of the composition of silver nanoparticles functionalized by the β-oligosaccharide clathrate complex of cytisine and its O,Odimethylphosphate derivatives. Methodology. Thermogravimetric and differential thermogravimetric analyses were used to obtain data on the kinetics of thermal decomposition of the studied substrates, as well as their encapsulated complexes of inclusions modified with silver nanoparticles. Results and Discussion. Studies have been carried out on a scanning electron microscope aimed at analyzing the evolution

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17

Vorob’ev, A. M., N. S. Belinskaya, D. A. Afanasieva, et al. "Mathematical Modeling of the Vacuum Gas Oil Hydrotreatment." Kataliz v promyshlennosti 22, no. 5 (2022): 40–52. http://dx.doi.org/10.18412/1816-0387-2022-5-40-52.

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Thermochemical properties of molecules and thermodynamic characteristics of vacuum distillate hydrotreatment were calculated by quantumchemical methods. A kinetic model of the hydrotreatment process was developed using a formalized transformation scheme of hydrocarbons. The developed kinetic model was employed in numerical studies aimed to estimate the effect of the feedstock composition on the residual content of heteroatomic components in the product of vacuum gas oil hydrotreatment, the effect of temperature on the content of aromatic hydrocarbons, nitrogen and sulfur in the hydrotreatment

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18

Dinh, Viet Quoc, and Van Dinh Son Tho. "STUDY ON THERMOGRAVIMETRIC AND KINETIC OF AGRICULTURAL RESIDUES IN VIETNAM." Vietnam Journal of Science and Technology 55, no. 4 (2017): 436. http://dx.doi.org/10.15625/2525-2518/55/4/9027.

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Thermochemical conversion of biomass has been studied extensively over the last decades. For the design, optimization and modeling of thermochemical conversion processes, such as fixed bed pyrolysis, a sound understanding of pyrolysis is essential. In this study, the thermal degradation of different agricultural residue species as rice husk (RH), corn cob (CC) and sugarcane bagasse (SGB) has been investigated using thermo-gravimetric. The kinetic parameters of three agricultural in the inert atmosphere are also calculated by Flynn-Wall-Ozawa method (FWO) and compared with acacia wood’s one. Th

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19

Khiri, Dorra, Sonia Taamalli, Duy Quang Dao, et al. "Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms." Computational and Theoretical Chemistry 1201 (July 2021): 113257. http://dx.doi.org/10.1016/j.comptc.2021.113257.

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20

Zickus, Michael A., Sara Koepke, Changtong Hao, Kevin Chong, and Victor Ryzhov. "The thermochemical studies of protonated amine–crown ether complexes: Extension of the kinetic method." International Journal of Mass Spectrometry 312 (February 2012): 173–78. http://dx.doi.org/10.1016/j.ijms.2011.05.004.

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21

Zhu, Qiaoqiao, Yanwei Zhang, Zhi Ying, et al. "Kinetic and thermodynamic studies of the Bunsen reaction in the sulfur–iodine thermochemical process." International Journal of Hydrogen Energy 38, no. 21 (2013): 8617–24. http://dx.doi.org/10.1016/j.ijhydene.2013.04.110.

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22

Safavi, Aysan, Christiaan Richter, and Runar Unnthorsson. "Mathematical Modeling and Experiments on Pyrolysis of Walnut Shells Using a Fixed-Bed Reactor." ChemEngineering 6, no. 6 (2022): 93. http://dx.doi.org/10.3390/chemengineering6060093.

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Pyrolysis is a low-emission and sustainable thermochemical technique used in the production of biofuels, which can be used as an alternative to fossil fuels. Understanding the kinetic characterization of biomass pyrolysis is essential for process upscaling and optimization. There is no accepted model that can predict pyrolysis kinetics over a wide range of pyrolysis conditions and biomass types. This study investigates whether or not the classical lumped kinetic model with a three-competitive reaction scheme can accurately predict the walnut shell pyrolysis product yields. The experimental dat

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23

Dumlu, Lütfiye, Asli Seyhan Ciggin, Stefan Ručman, and N. Altınay Perendeci. "Pretreatment, Anaerobic Codigestion, or Both? Which Is More Suitable for the Enhancement of Methane Production from Agricultural Waste?" Molecules 26, no. 14 (2021): 4175. http://dx.doi.org/10.3390/molecules26144175.

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Pretreatment and codigestion are proven to be effective strategies for the enhancement of the anaerobic digestion of lignocellulosic residues. The purpose of this study is to evaluate the effects of pretreatment and codigestion on methane production and the hydrolysis rate in the anaerobic digestion of agricultural wastes (AWs). Thermal and different thermochemical pretreatments were applied on AWs. Sewage sludge (SS) was selected as a cosubstrate. Biochemical methane potential tests were performed by mixing SS with raw and pretreated AWs at different mixing ratios. Hydrolysis rates were estim

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24

Li, Hailong, Jiefeng Chen, Weijin Zhang, et al. "Machine-learning-aided thermochemical treatment of biomass: a review." Biofuel Research Journal 10, no. 1 (2023): 1786–809. http://dx.doi.org/10.18331/brj2023.10.1.4.

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Thermochemical treatment is a promising technique for biomass disposal and valorization. Recently, machine learning (ML) has been extensively used to predict yields, compositions, and properties of biochar, bio-oil, syngas, and aqueous phases produced by the thermochemical treatment of biomass. ML demonstrates great potential to aid the development of thermochemical processes. The present review aims to 1) introduce the ML schemes and strategies as well as descriptors of the input and output features in thermochemical processes; 2) summarize and compare the up-to-date research in both ML-aided

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Messerle, V. Е., M. N. Orynbasar, and A. B. Ustimenko. "Simulation and experiment of plasma ignition of low-grade coal." Горение и плазмохимия 22, no. 1 (2024): 27–36. http://dx.doi.org/10.18321/cpc22(1)27-36.

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A plasma-coal burner is studied utilizing a model of plasma thermochemical preparation of coal for combustion, implemented in the PlasmaKinTherm program. For boiler start-up and coal combustion stabilization, plasma-coal burners do not require fuel oil or gas. The PlasmaKinTherm program combines thermodynamics and kinetics to describe the thermochemical preparation of fuel in the plasma-coal burner volume. The purpose of the simulation was to determine the conditions for plasma ignition of low-grade coal. A numerical study was carried out of the influence of the plasmatron power on the ignitio

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Fuentes, Manuel, Diego Pulido, Edward Fuentealba, et al. "Direct Solar Thermal Water-Splitting Using Iron and Iron Oxides at High Temperatures: A Review." Applied Sciences 14, no. 16 (2024): 7056. http://dx.doi.org/10.3390/app14167056.

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Green hydrogen is poised to play a crucial role in the energy-transition process in developed countries over the coming years, particularly in those countries aiming to achieve net-zero emissions. Consequently, the for green hydrogen is expected to rise significantly. This article explores the fundamental methods of producing hydrogen, focusing on the oxidation reaction within a thermochemical solar cycle for the dissociation of steam. Solar thermochemical cycles have been extensively researched, yet they remain in the development stage as research groups strive to identify optimal materials a

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27

Lizardo-Huerta, Juan-Carlos, Sonia Taamalli, Kanika Sood, et al. "Thermochemical and kinetic studies of H-abstraction reaction of benzofurans and benzodioxins by H-atoms." Computational and Theoretical Chemistry 1209 (March 2022): 113589. http://dx.doi.org/10.1016/j.comptc.2022.113589.

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28

Marriott, Robert A., Payman Pirzadeh, Juan J. Marrugo-Hernandez, and Shaunak Raval. "Hydrogen sulfide formation in oil and gas." Canadian Journal of Chemistry 94, no. 4 (2016): 406–13. http://dx.doi.org/10.1139/cjc-2015-0425.

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Hydrogen sulfide (H2S) can be a significant component of oil and gas upstream production, where H2S can be naturally generated in situ from reservoir biomass and from sulfate-containing minerals through microbial sulfate reduction and (or) thermochemical sulfate reduction. On the other hand, the technologies employed in oil and gas production, especially from unconventional resources, also can contribute to generation or delay of appearance of H2S. Steam-assisted gravity drainage and hydraulic fracturing used in production of oil sands and shale oil/gas, respectively, can potentially convert t

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29

Prazhennik, Yu G., O. I. Khovavko, Yu V. Marchuk, O. V. Snigur, and A. A. Nebesniy. "THEORETICAL AND EXPERIMENTAL STUDIES OF METHODS OF THERMOCHEMICAL PROCESSING OF MUNICIPAL SOLID WASTES." Energy Technologies & Resource Saving, no. 2 (June 17, 2022): 62–71. http://dx.doi.org/10.33070/etars.2.2022.05.

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Thermodynamic analysis of thermochemical processing of MSW of Ukrainian origin is performed. The software TERRA was used for calculations, with the help of which the equilibrium indicators of the reaction products were calculated. It is shown that the accuracy of the calculation results is determined by the accuracy of the used value of the lower calorific value. Control calculations were performed for the following substances: pure carbon, glucose, cellulose, polyethylene. Thermodynamic analysis of the possibilities of thermochemical utilization was performed on the basis of studies of the co

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Saqib, Muhammad, Eugene Arthur-Baidoo, Milan Ončák, and Stephan Denifl. "Electron Attachment Studies with the Potential Radiosensitizer 2-Nitrofuran." International Journal of Molecular Sciences 21, no. 23 (2020): 8906. http://dx.doi.org/10.3390/ijms21238906.

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Nitrofurans belong to the class of drugs typically used as antibiotics or antimicrobials. The defining structural component is a furan ring with a nitro group attached. In the present investigation, electron attachment to 2-nitrofuran (C4H3NO3), which is considered as a potential radiosensitizer candidate for application in radiotherapy, has been studied in a crossed electron–molecular beams experiment. The present results indicate that low-energy electrons with kinetic energies of about 0–12 eV effectively decompose the molecule. In total, twelve fragment anions were detected within the detec

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BAŞMAN, Gökhan, Mustafa Merih ARIKAN, Cevat ARISOY, and Kelami ŞEŞEN. "A KINETIC STUDY OF THERMOCHEMICALLY BORIDED AISI 316L STAINLESS STEEL." Journal of Scientific Reports-A, no. 052 (March 29, 2023): 279–96. http://dx.doi.org/10.59313/jsr-a.1092135.

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Biomaterials are used in different parts of human body as replacement implants in medical applications. An implant material should have high biocompatibility, corrosion and wear resistance, and suitable mechanical properties in terms of safety and long-service period. There are only a few biocompatible implant materials: AISI316L stainless steel is one of the materials used in this type of applications. They have relatively poor wear resistance. Boriding being a thermochemical diffusion treatment is one of the processes to improve their wear resistance. Borides are formed by introducing boron

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32

Feng, Yupeng, Xuhan Li, Haowen Wu, Chaoran Li, Man Zhang, and Hairui Yang. "Critical Review of Ca(OH)2/CaO Thermochemical Energy Storage Materials." Energies 16, no. 7 (2023): 3019. http://dx.doi.org/10.3390/en16073019.

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Thermal energy storage is an essential technology for improving the utilization rate of solar energy and the energy efficiency of industrial processes. Heat storage and release by the dehydration and rehydration of Ca(OH)2 are hot topics in thermochemical heat storage. Previous studies have described different methods for improving the thermodynamic, kinetic, and structural stability of Ca(OH)2 to improve energy storage density, energy storage rate, and cycle stability, respectively. Here, the mechanisms and effects of different techniques on the performance improvement of Ca(OH)2 and some com

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Lee, Xin Jiat, Lai Yee Lee, Suyin Gan, Suchithra Thangalazhy-Gopakumar, and Hoon Kiat Ng. "Biochar potential evaluation of palm oil wastes through slow pyrolysis: Thermochemical characterization and pyrolytic kinetic studies." Bioresource Technology 236 (July 2017): 155–63. http://dx.doi.org/10.1016/j.biortech.2017.03.105.

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Chueh, William C., and Sossina M. Haile. "A thermochemical study of ceria: exploiting an old material for new modes of energy conversion and CO 2 mitigation." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 368, no. 1923 (2010): 3269–94. http://dx.doi.org/10.1098/rsta.2010.0114.

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We present a comprehensive thermodynamic and kinetic analysis of the suitability of cerium oxide (ceria) for thermochemical fuel production. Both portions of the two-step cycle, (i) oxygen release from the oxide at 1773 and 1873 K under inert atmosphere, and (ii) hydrogen release upon hydrolysis at 1073 K, are examined theoretically as well as experimentally. We observe gravimetric fuel productivity that is in quantitative agreement with equilibrium, thermogravimetric studies of ceria. Despite the non-stoichiometric nature of the redox cycle, in which only a portion of the cerium atoms change

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Yang, Jeehyun, Murthy S. Gudipati, Bryana L. Henderson та Benjamin Fleury. "High-fidelity Reaction Kinetic Modeling of Hot-Jupiter Atmospheres Incorporating Thermal and UV Photochemistry Enhanced by Metastable CO(a³Π)". Astrophysical Journal 947, № 1 (2023): 26. http://dx.doi.org/10.3847/1538-4357/acbd9b.

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Abstract A detailed modeling of simultaneous UV-photochemical and thermochemical processes in exoplanet atmosphere-like conditions is essential for the analysis and interpretation of a vast amount of current and future spectral data from exoplanets. However, a detailed reaction kinetic model that incorporates both UV photochemistry and thermal chemistry is challenging due to the massive size of the chemical system as well as the lack of understanding of photochemistry compared to thermal-only chemistry. Here, we utilize an automatic chemical reaction mechanism generator to build a high-fidelit

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Stegenta-Dąbrowska, Sylwia, Karolina Sobieraj, Jacek A. Koziel, Jerzy Bieniek, and Andrzej Białowiec. "Kinetics of Biotic and Abiotic CO Production during the Initial Phase of Biowaste Composting." Energies 13, no. 20 (2020): 5451. http://dx.doi.org/10.3390/en13205451.

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Knowledge of kinetic parameters of CO production during biowaste composting is significantly important for the prediction of its course and estimation of total gas quantity. This allows increasing the control of the process, to minimize its negative impact on the environment and to protect the occupational safety of employees exposed to CO in the biowaste composting plant. For the first time, a full study of the influence of temperature and biowaste sterilization on the kinetics of CO production is presented. The lab-scale experiments used a mixture of green waste, dairy cattle manure, and saw

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Kulik, Tetiana, Nataliia Nastasiienko, Borys Palianytsia, Mykola Ilchenko, and Mats Larsson. "Catalytic Pyrolysis of Lignin Model Compound (Ferulic Acid) over Alumina: Surface Complexes, Kinetics, and Mechanisms." Catalysts 11, no. 12 (2021): 1508. http://dx.doi.org/10.3390/catal11121508.

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Studies of the thermochemical properties of the important model compound of lignin-ferulic acid (FA) and its surface complexes are substantial for developing technologies for catalytic pyrolysis of renewable biomass into biofuels and lignin-derived chemicals as well as for bio-oil upgrading. In this work, the catalytic pyrolysis of ferulic acid over alumina was studied by temperature-programmed desorption mass spectrometry (TPD MS), in situ FT-IR spectroscopy, thermogravimetric analysis, and DFT calculations. We established that both the carboxyl group and the active groups (HO and CH3O) of th

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Sourab, Sinha, Neog Babul, Sarmah Nabajit, and Kr. Bhattacharyya Pradip. "Effect of guanine alkylation on keto-enol tautomerism : A DFT study." Journal of Indian Chemical Society Vol. 91, Apr 2014 (2014): 679–87. https://doi.org/10.5281/zenodo.5718008.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail </em>: prdpbhatta@yahoo.com <em>Manuscript received online 23 April 2013, accepted 26 August 2013</em> Thermodynamic and kinetic driving force for keto-enol tautomerism in guanine, guanine-cytosine and alkylated guanine has been studied in gas as well as in aqueous phase using density functional theory (DFT). Variation of DFT based reactivity descriptors were observed along the<strong> </strong>IRC pathway. Energy barrier of the tautomerism is of almost same magnitude in guanine and alkylated guanine. N

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Maslennikov, G., G. Nikitina, A. Nikitin, P. Osipov, and A. Ryzhkov. "Physical and numerical simulation of heat and mass transfer in the furnace of a thermogravimetric analyzer." Eurasian Journal of Mathematical and Computer Applications 12, no. 3 (2024): 61–72. http://dx.doi.org/10.32523/2306-6172-2024-12-3-61-72.

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A numerical study of the processes of heat and mass transfer in the furnace of a thermogravimetric analyzer was carried out, aimed at improving the accuracy of determining the kinetic characteristics of samples during their thermal transformations in different media. Validation of the model and prognostic estimates were carried out in relation to specially conducted thermogravimetric studies of the conversion of fossil and renewable carbon-containing raw materials in successive processes of decarbonization (combustion) and carbonation (mineralization of ash residue). The application of the stu

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Zelenov, Vladislav V., Elena V. Aparina, Alexander V. Loboda, et al. "Mass Spectrometric Studies of Physical, Thermochemical and Reactive Properties of Xenon Fluorides, Xenon Oxides and Xenon Oxyfluorides." European Journal of Mass Spectrometry 8, no. 3 (2002): 233–46. http://dx.doi.org/10.1255/ejms.495.

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Using a reactor with a flowing diffusion cloud coupled to a high-resolution, low-energy electron-impact ionization mass spectrometer, mechanistic, kinetic and thermochemical characteristics of gas-phase reactions with the participation of charged and neutral xenon oxides, xenon fluorides and xenon oxyfluorides have been investigated. Ionization energies for XeF, XeF2, XeF4, XeO3, XeO4, XeOF4 molecules and appearance energies for the ions formed from these molecules were obtained. Based on experimental and reference data, the enthalpies of XeO3 and XeOF4 formation were refined and a number of b

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Fedunik-Hofman, Bayon, and Donne. "Comparative Kinetic Analysis of CaCO3/CaO Reaction System for Energy Storage and Carbon Capture." Applied Sciences 9, no. 21 (2019): 4601. http://dx.doi.org/10.3390/app9214601.

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The calcium carbonate looping cycle is an important reaction system for processes such as thermochemical energy storage and carbon capture technologies, which can be used to lower greenhouse gas emissions associated with the energy industry. Kinetic analysis of the reactions involved (calcination and carbonation) can be used to determine kinetic parameters (activation energy, pre-exponential factor, and the reaction model), which is useful to translate laboratory-scale studies to large-scale reactor conditions. A variety of methods are available and there is a lack of consensus on the kinetic

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Hakhnazaryan, T. L., and H. A. Matnishyan. "The Mechanism of Formation of Structural Heterogeneitics in Polyaniline." Journal of Composites and Biodegradable Polymers 2, no. 1 (2014): 2–9. http://dx.doi.org/10.12974/2311-8717.2014.02.01.1.

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The regularities of polyaniline formation, the influence of various additions, conditions of synthesis of the main and intermediate, including hydrolysis, products on the structure of obtained materials are studied. Making use kinetic and thermochemical methods the mechanisms of polycondensation by N-phenyl-1,4-benzoquinonodiimine, initiation macromolecules growth as result of anilines addition to electrophile quinonoimine groups of the polymer are confirmed. The chemical aspects of reactions leading to formation of structural heterogeneitics, branchings, breaching of effective conjugation, te

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Wee, Melvin Xin Jie, Bridgid Lai Fui Chin, Agus Saptoro, Jaka Sunarso, Chew Jiuan Jing, and Suzana Yusup. "Thermogravimetric analysis of face mask waste: Kinetic analysis via iso-conversional methods." MATEC Web of Conferences 377 (2023): 01003. http://dx.doi.org/10.1051/matecconf/202337701003.

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The surge of face mask waste in response to the global pandemic has proven to be a liability to the environment. Microfibers from plastic constituents of the face mask would cause microplastic pollution in the water bodies. Fortunately, these waste could be converted into renewable source of energy via thermochemical method, i.e. pyrolysis. However, the studies on the thermal decomposition of face masks and their kinetic mechanisms are not well-established. The aim of this paper focuses on the prospects of pyrolysis at low to high heating rates ranging from 10 °C min-1 to 100 °C min-1, to cate

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Shaw, Matthew G., Matthew S. Humbert, Geoffrey A. Brooks, M. Akbar Rhamdhani, Alan R. Duffy, and Mark I. Pownceby. "Metal and Oxide Sublimation from Lunar Regolith: A Kinetics Study." Minerals 13, no. 1 (2023): 79. http://dx.doi.org/10.3390/min13010079.

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When considering the extraction of metals from lunar regolith for use in space, one reductive method of interest is vacuum thermal dissociation. Given the high vacuum environment on the Moon, the sub-liquidus operation of such a process, i.e., sublimation, warrants investigation. In the current work, the kinetics of the vacuum sublimation of the more volatile major oxides found in the lunar regolith, Na2O, K2O, and FeO, are evaluated. Two distinct factors are accounted for in the current work: the change in the evaporation flux due to temperature; and the reduction in available surface area fo

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Zendah, Houda, Ismail Khattech, and Mohamed Jemal. "Thermochemical and kinetic studies of the acid attack of “B” type carbonate fluorapatites at different temperatures (25–55)°C." Thermochimica Acta 565 (August 2013): 46–51. http://dx.doi.org/10.1016/j.tca.2013.04.033.

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Voglar, Jure, and Blaž Likozar. "Screening of Metal Reduction Potential for Thermochemical Hydrogen Storage." Processes 12, no. 5 (2024): 1004. http://dx.doi.org/10.3390/pr12051004.

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The screening of all non-radioactive metals without lanthanides for thermochemical hydrogen storage was performed based on physical chemistry calculations. The thermodynamic data were collected from the NIST (National Institute of Standards and Technology) public data repository, which was followed by calculations regarding the change in enthalpy, entropy, Gibbs free energy and equilibrium reaction temperature. The results were critically evaluated based on thermodynamic parameters, viable metals were identified, and their hydrogen storage densities and energy–enthalpy ratios were evaluated. T

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Ojolo, S. J., C. A. Osheku, and M. G. Sobamowo. "Analytical Investigations of Kinetic and Heat Transfer in Slow Pyrolysis of a Biomass Particle." International Journal of Renewable Energy Development 2, no. 2 (2013): 105–15. http://dx.doi.org/10.14710/ijred.2.2.105-115.

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The utilization of biomass for heat and power generation has aroused the interest of most researchers especially those of energy .In converting solid fuel to a usable form of energy,pyrolysis plays an integral role. Understanding this very important phenomenon in the thermochemical conversion processes and representing it with appropriate mathematical models is vital in the design of pyrolysis reactors and biomass gasifiers. Therefore, this study presents analytical solutions to the kinetic and the heat transfer equations that describe the slow pyrolysis of a biomass particle. The effects of B

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Unruh, Tobias, and Peter Vöhringer. "Thermal Isomerization of [Co(acac)2(N3)(py)] in Liquid Solution Studied by Time-Resolved Fourier-Transform Infrared Spectroscopy." Zeitschrift für Physikalische Chemie 234, no. 7-9 (2020): 1549–66. http://dx.doi.org/10.1515/zpch-2020-0006.

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AbstractThe thermally induced stereochemical interconversion between the trans and cis isomers of [Co(acac)2(N3)(py)] in liquid solution is investigated with time-resolved Fourier-transform infrared spectroscopy. The complex is synthesized stereo-selectively in its trans-form. Upon dissolution of the trans-form, the kinetic build-up of the cis-form is evidenced by the spectro-temporal evolution of the FTIR-spectrum. The individual isomer-specific component spectra are in good agreement with calculated spectra obtained from density functional theory. The rate constants of the forward and backwa

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Schröder, Detlef, and Helmut Schwarz. "Activation of methane by gaseous platinum(II) ions PtX+ (X = H, Cl, Br, CHO)." Canadian Journal of Chemistry 83, no. 11 (2005): 1936–40. http://dx.doi.org/10.1139/v05-217.

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The gas-phase reactions of methane with the platinum(II) ions PtX+ with X = H, Cl, Br, and CHO are studied by mass spectrometry. The PtX+ ions are generated by electrospray ionization of methanolic solutions of hexachloroplatinic acid and hexabromoplatinic acid, respectively. Small to moderate intramolecular kinetic isotope effects determined for the CH(D) bond activation of CH2D2 suggest that the activation of methane by gaseous PtX+ cations is subject to thermochemical control by the product channels. In addition, the PtCl2+ cation is also able to activate methane, whereas PtCl3+ is unreact

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Zhai, Chunjie, Fei Peng, Xiaodong Zhou, and Lizhong Yang. "Pyrolysis and ignition delay time of poly(methyl methacrylate) exposed to ramped heat flux." Journal of Fire Sciences 36, no. 3 (2018): 147–63. http://dx.doi.org/10.1177/0734904118757742.

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Usually, the constant heat flux is used in the previous studies of polymeric pyrolysis. However, the ramped heat flux may be more realistic under a fire condition. For further understandings of polymer pyrolysis in the early stage of fire, the influences of ramped heat flux on pyrolysis of poly(methyl methacrylate) were experimentally and theoretically investigated. Linearly and quadratically ramped heat fluxes were controlled by the output power of a radiative heater. Surface temperature, mass loss rate, and ignition time were experimentally obtained to explore the thermochemical stability of

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