International Journal of Chemical Kinetics最新文献

{"title":"Kinetics and Mechanism of the Oxidation of Hexacyanoferrate(II) by Dicyanobis(2,2′-dipyridyl)iron(III) for Aqueous Dye-Sensitized Solar Cells","authors":"Rozina Khattak,&nbsp;Rizwan Ullah,&nbsp;Rooh Ullah,&nbsp;Iftikhar Imam Naqvi,&nbsp;Merfat S. Al-Sharif,&nbsp;Dalia I. Saleh,&nbsp;Mustafa Tuzen","doi":"10.1002/kin.21783","DOIUrl":"https://doi.org/10.1002/kin.21783","url":null,"abstract":"<div>\u0000 \u0000 <p>Cost-effective techniques to building environmentally friendly dye-sensitized solar cells (DSSCs) are frequently investigated. As a result, ruthenium-based sensitizers and corrosive iodide/triiodide-based mediators are being replaced with nonharmful, relatively inexpensive, and effective alternatives. Chemistry, such as redox kinetics and mechanistic pathways, is therefore critical in determining the potential application of alternative substances. In this study, the kinetic insights of the electron transfer reaction between iron(III)/iron(II) based potential sensitizer/mediator pair in aqueous medium were investigated, and the reaction mechanism was proposed. Dicyanobis(2,2′-dipyridyl)iron(III); ([Fe^III(bpy)₂(CN)₂]⁺) oxidized hexacyanoferrate(II); ([Fe^II(CN)₆]⁴⁻) in aqueous medium. The reaction was electrochemically spontaneous and feasible. The kinetics of the reaction was probed under the pseudo-first-order condition by maintaining excess concentration of [Fe^II(CN)₆]⁴⁻ over [Fe^III(bpy)₂(CN)₂]⁺. The reaction was examined in the visible region by measuring the absorbance over time at constant ionic strength and room temperature. The reaction products were identified spectrophotometrically. A homemade instrumentation system was used to collect data at millisecond intervals due to the fast oxidation of [Fe^II(CN)₆]⁴⁻ by [Fe^III(bpy)₂(CN)₂]⁺ in water. The reaction proceeded in a defined sequence, starting with an observed overall zero order. This was succeeded by a general second order, identified due to the presence of various reactant-related species. The reaction parameters, including proton concentration, ionic strength, dielectric constant, and temperature, were optimized to determine the rate-determining step of the process. As a result, two rate laws were proposed for the redox reaction.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 6","pages":"372-390"},"PeriodicalIF":1.5,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental Kinetic Study of the Reactions Between NO3 Radicals and α- and β-Phellandrenes","authors":"Sergio Harb,&nbsp;Manuela Cirtog,&nbsp;Mathieu Cazaunau,&nbsp;Edouard Pangui,&nbsp;Antonin Bergé,&nbsp;Bénédicte Picquet-Varrault","doi":"10.1002/kin.21782","DOIUrl":"https://doi.org/10.1002/kin.21782","url":null,"abstract":"<p>Nighttime NO₃-initiated oxidation of biogenic volatile organic compounds (BVOCs), such as monoterpenes, plays a crucial role as sources of organic nitrates (ONs) and secondary organic aerosols (SOA), which are known to have significant impacts on climate, air quality, and human health. Nevertheless, these reactions are still poorly understood. Therefore, the primary objective of this study is to provide new kinetic data for two monoterpenes, α-phellandrene and β-phellandrene through experiments in simulation chambers. The rate constants have been determined using an absolute kinetic method and found to be (3.9 ± 0.6) × 10⁻¹¹cm³ molecule⁻¹ s⁻¹ for α-phellandrene and (6.6 ± 1.0) × 10⁻¹² cm³ molecule⁻¹ s⁻¹ for β-phellandrene. These rate constants have been compared to data from the literature. For α-phellandrene, previous studies were scattered, and this new determination allows us to confirm the lowest value provided by the other absolute rate determination. For β-phellandrene, our study provides the first absolute rate determination which is in good agreement with the unique value from the literature obtained by the relative rate technique. Rate constants of α- and β-phellandrene are also compared to those of other monoterpenes having similar chemical structures. These kinetic results show that the oxidation by NO₃ is a significant sink of α- and β-phellandrene during nighttime.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 6","pages":"364-371"},"PeriodicalIF":1.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/kin.21782","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reaction Kinetics of NH2 With H2CO and CH3CHO: Modeling Implications for NH3-Dual Fuel Blends","authors":"Krishna Prasad Shrestha,&nbsp;Tam V.-T. Mai,&nbsp;Sushant Giri,&nbsp;V. Mahendra Reddy,&nbsp;Milán Szőri,&nbsp;Rakhi Verma,&nbsp;Fabian Mauss,&nbsp;Binod Raj Giri,&nbsp;Lam Kim Huynh","doi":"10.1002/kin.21781","DOIUrl":"https://doi.org/10.1002/kin.21781","url":null,"abstract":"<p>Carbon-free fuels like ammonia (NH₃) and hydrogen (H₂) offer significant potential in combating global warming by reducing greenhouse gas emissions and moving toward zero carbon emissions. Over the past few years, our research has focused on understanding the combustion behavior of carbon-neutral and carbon-free fuels. In particular, we have explored the combustion characteristics of NH₃ when blended with various hydrocarbons and oxygenates. Our investigation revealed that carbon-nitrogen cross-chemistry plays a crucial role in shaping the combustion properties of NH₃-hydrocarbon/oxygenate blends. Specifically, the chemistry of amino (NH₂) radicals is vital in influencing the low-temperature reactivity of these blends. Understanding the interactions between carbon and nitrogen is essential for optimizing combustion processes and improving the emissions profile of NH₃-based fuels. Recognizing the significance of this cross-chemistry, we investigated the reaction kinetics of NH₂ radicals with formaldehyde (H₂CO) and acetaldehyde (CH₃CHO) using high-level ab initio and transition state theory calculations. We computed the potential energy profiles of these reactions at the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level of theory to analyze the reactivity of NH₂ radicals at various C─H bond sites. The newly derived rate constants have proven to be highly sensitive for modeling the low-temperature oxidation of NH₃-dual fuel blends, significantly enhancing the predictive accuracy of our previously published kinetic models. This work offers valuable insights into the role of NH₂ radicals, thereby advancing the development of NH₃-dual fuel systems.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 7","pages":"403-416"},"PeriodicalIF":1.5,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/kin.21781","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144135619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Kinetic Study of NH2 Reactions With Dimethyl Ether and Diethyl Ether: Implications for Kinetic Modeling","authors":"Binod Raj Giri,&nbsp;Tam V.-T. Mai,&nbsp;Krishna Prasad Shrestha,&nbsp;Sushant Giri,&nbsp;R. Thirumaleswara Naik,&nbsp;Rakhi Verma,&nbsp;Fabian Mauss,&nbsp;Lam K. Huynh","doi":"10.1002/kin.21779","DOIUrl":"https://doi.org/10.1002/kin.21779","url":null,"abstract":"<p>Ammonia (NH₃) and hydrogen (H₂) have emerged as promising carbon-free fuels to help mitigate global warming by reducing greenhouse gas emissions. Our ongoing research currently focuses on understanding the combustion characteristics of NH₃ blends with oxygenates and hydrocarbons, uncovering the critical role of carbon–nitrogen cross-reactions in accurately modeling their combustion behavior. Amino (NH₂) radicals, which are abundant in ammonia and nitrogen-rich environments, strongly influence the low-temperature reactivity of NH₃-hydrocarbon/oxygenate mixtures, affecting overall reactivity and emission characteristics. Recognizing the importance of NH₂ radicals, we investigated the reaction kinetics of NH₂ with dimethyl ether (DME, CH₃OCH₃) and diethyl ether (DEE, CH₃CH₂OCH₂CH₃) using appropriate high-level ab initio and statistical rate theory methods. We computed the potential energy profiles at the CCSD(T)/cc-pV(T, Q)Z//M06-2X/aug-cc-pVTZ level of theory, analyzing the reactivity of NH₂ radicals at various C─H sites of these diethers. Incorporating these newly derived rate parameters, our updated kinetic model successfully captures previous experimental data, addressing the modeling challenges encountered in our earlier studies. Our findings, including insights into the impact of NH₂ radicals, contribute to an understanding of ammonia combustion and its potential in achieving carbon-neutral energy systems.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 6","pages":"353-363"},"PeriodicalIF":1.5,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/kin.21779","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Temperature-Dependent Kinetic Study of the Gas Phase Ozonolysis of Linalool, Nerol, and Citronellol","authors":"Mohamad Ghaleb Alossaily,&nbsp;Mirna Shamas,&nbsp;Abdelkhaleq Chakir,&nbsp;Estelle Roth","doi":"10.1002/kin.21776","DOIUrl":"https://doi.org/10.1002/kin.21776","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;The gas phase reactions of the ozonolysis of three monoterpene alcohols: linalool, nerol, and citronellol, were investigated using a rigid atmospheric simulation chamber coupled to a proton transfer reaction-mass spectrometer (PTR-ToF-MS) to monitor the concentrations of the investigated compounds. Reaction rate constants were determined over the temperature range of 298–353 K at atmospheric pressure. Reaction rate constants (×10&lt;sup&gt;16&lt;/sup&gt; cm&lt;sup&gt;3&lt;/sup&gt; molecule&lt;sup&gt;−1&lt;/sup&gt; s&lt;sup&gt;−1&lt;/sup&gt;) at 298 K are 3.12 ± 0.30 for linalool, 8.89 ± 0.90 for nerol, and 2.11 ± 0.10 for citronellol. The following Arrhenius expressions were established (cm&lt;sup&gt;3&lt;/sup&gt; molecule&lt;sup&gt;−1&lt;/sup&gt; s&lt;sup&gt;−1&lt;/sup&gt;):\u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mtable&gt;\u0000 &lt;mtr&gt;\u0000 &lt;mtd&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mspace&gt;&lt;/mspace&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;k&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;linalool&lt;/mtext&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;O&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mo&gt;=&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;(&lt;/mo&gt;\u0000 &lt;mn&gt;3.52&lt;/mn&gt;\u0000 &lt;mo&gt;±&lt;/mo&gt;\u0000 &lt;mn&gt;1.80&lt;/mn&gt;\u0000 &lt;mo&gt;)&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mo&gt;×&lt;/mo&gt;\u0000 &lt;mrow&gt;&lt;/mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mn&gt;10&lt;/mn&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mn&gt;13&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;mi&gt;exp&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;(&lt;/mo&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;(&lt;/mo&gt;\u0000 &lt;mn&gt;2115&lt;/mn&gt;\u0000 &lt;mo&gt;±&lt;/mo&gt;\u0000 &lt;mn&gt;163&lt;/mn&gt;\u0000 &lt;mo&gt;)&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mi&gt;T&lt;/mi&gt;\u0000 &lt;mo&gt;)&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mtd&gt;\u0000 &lt;/mtr&gt;\u0000 &lt;mtr&gt;\u0000 &lt;mtd&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mspace&gt;&lt;/mspace&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;k&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 ","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 5","pages":"342-350"},"PeriodicalIF":1.5,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dependence of Oleic Acid Ozonolysis Rate on Film Thickness From Surface to Bulk Phases: Experimental and Modeling Approaches","authors":"Hiroo Hata,&nbsp;Shoma Hoshino,&nbsp;Michiya Fujita,&nbsp;Kenichi Tonokura","doi":"10.1002/kin.21780","DOIUrl":"https://doi.org/10.1002/kin.21780","url":null,"abstract":"<p>The surface and bulk reactions involved in alkene ozonolysis were investigated via reaction-system modeling using oleic acid (OA) as the representative alkene. Fourier transform infrared spectroscopy (FITR) confirmed the production of several products, including ketones and esters, as reported previously. Kinetic analysis of the experimental results indicated that the ozonolysis rate-constant was 14.6 times higher on the OA surface than in the liquid-bulk phase. Reaction-diffusion equation modeling of the surface/bulk kinetics of OA ozonolysis indicated that approximately 80% of the ozonolysis occurred on the surface of the OA thin films, over different thickness ranges, with the same result observed for all thicknesses examined (0.5–10 µm). The rate constants of the surface and bulk phase kinetics and the diffusivity of the reaction system do not affect the heterogeneousness of OA ozonolysis, indicating that the constant kinetics of surface/bulk reactions could be applied to the various size of particulate matter evaluated by air quality modeling.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 5","pages":"332-341"},"PeriodicalIF":1.5,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/kin.21780","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"n-Dodecane Mechanism With ANN-Assisted Reduction for CFD Modeling to Predict Formation of Light-Weight Aromatics and Soot in Diffusion Flames: Comparison With Experimental Data","authors":"Anurag Dahiya,&nbsp;Hairong Tao,&nbsp;Kuang C. Lin","doi":"10.1002/kin.21775","DOIUrl":"https://doi.org/10.1002/kin.21775","url":null,"abstract":"<div>\u0000 \u0000 <p><i>n</i>-Dodecane, a key component in diesel and aviation fuel, is commonly used to simulate real-world diesel and aviation fuels (Jet-A and Chinese RP-3). Since existing <i>n</i>-dodecane kinetic mechanisms may not fully address the complexities of aromatics formation during combustion, this study proposes a mechanism that not only extends the capability of predicting 16 light-weight aromatics but also provides a compact size with improved accuracy in predicting combustion characteristics. Using a two-step reduction method involving path flux analysis (PFA) and artificial neural network (ANN) without tuning kinetic parameters, the newly constructed mechanism consisting of 155 species and 827 reactions is coupled with a 2-D computational fluid dynamics (CFD) model of a laminar diffusion flame that well reproduces experimentally measured centerline profiles of flame temperature, aromatics and soot volume fraction in combustion of methane doped with <i>n</i>-dodecane. From the results obtained by CFD, we investigate the effect of <i>n</i>-dodecane on the spatial distributions of aromatics and reaction pathways, which have not been analyzed in previous literature.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 5","pages":"315-331"},"PeriodicalIF":1.5,"publicationDate":"2025-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of Moroccan Raw and Modified Clay and Its Application in Removal of Methyl Orange Dye","authors":"Amal Mansouri,&nbsp;Ahmed Ait Aghazzaf,&nbsp;Khalid Draoui","doi":"10.1002/kin.21777","DOIUrl":"https://doi.org/10.1002/kin.21777","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, we study the characterization of raw clay extracted from Jbel Lahbib Region of Tetouan in the north of Morocco, and organo-modified clay by a cationic surfactant hexadecyltrimethylammonium bromide (CJL + HDTMA). In addition, we evaluate their potential to remove organic pollutants (methyl orange, MO) in aqueous solutions by means of the absorption techniques. All samples were characterized by XRD, FTIR, SEM-EDAX, TGA, BET, and zeta potential. The XRD results show that the principal peak d001 moved from <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>14.7</mn>\u0000 </mrow>\u0000 <annotation>$14.7$</annotation>\u0000 </semantics></math> to <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>23</mn>\u0000 </mrow>\u0000 <annotation>$hskip.001pt 23$</annotation>\u0000 </semantics></math> Åfor the modified clay, the specific surface area of the raw and modified clay is 68.28 and 1.47 m²/g, respectively. Furthermore, these results confirm the success of this modification. With raw clay extracted from Jbel Lehbib (CJL), the maximum adsorption capacity of MO is pH-dependent. Consequently, the MO adsorption is favored in the high acidic pH range. The adsorption kinetics of MO on both clays revealed that the equilibrium is rapidly obtained. Moreover, it is shown that the experimental data for MO adsorption on the two materials best fit the pseudo-second-order kinetic model. The adsorption isotherms indicate that the Sips and Temkin models correctly describe the adsorption of MO on the raw with experimental maximum adsorption value of 40.9 and 66.65 mg/g for raw and modified (CJL), respectively. The energy obtained from D-R model (6.9 KJ/mol for raw clay and 12.86 KJ/mol for modified clay) suggested that process is dominated by physisorption for raw clay and chemisorption for modified clay. Besides, the thermodynamic study revealed that MO adsorption by crude clay is exothermic (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>Δ</mi>\u0000 <msup>\u0000 <mi>H</mi>\u0000 <mo>∘</mo>\u0000 </msup>\u0000 <mo>=</mo>\u0000 <mo>−</mo>\u0000 <mn>2.39</mn>\u0000 </mrow>\u0000 <annotation>$Delta {rm H}^{circ }= -2.39$</annotation>\u0000 </semantics></math> KJ/mol), physical, and spontaneous.</p></div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 5","pages":"297-314"},"PeriodicalIF":1.5,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Scale-Up, and Dynamic Simulation of a Patented Bayonet Reactor for Commercial Hydrogen Production via Sulfur-Iodine Water Splitting","authors":"Li Wei Yap,&nbsp;Wan Yi Ong,&nbsp;Karl Kolmetz,&nbsp;Jobrun Nandong,&nbsp;Noraini Mohd,&nbsp;Parthiban Siwayanan","doi":"10.1002/kin.21778","DOIUrl":"https://doi.org/10.1002/kin.21778","url":null,"abstract":"<div>\u0000 \u0000 <p>The sulfuric acid decomposition reactor is a key component of the iodine-sulfur thermochemical cycle process. The design of the sulfuric acid decomposition reactor requires excellent corrosion resistance and mechanical strength performance. In this work, a patented reactor on a pilot scale was scaled up to an industrial scale. A plant equipment design for an industrial-scale reactor was performed. Based on an integrated inherent safety design approach, it was determined that the optimal thickness was 110 mm, and the design passed all stress analysis tests. With a minimum targeted hydrogen production rate of 1000 kg/h, the process design yielded a reactor with a diameter of 7 m and a height of 30 m, while silicon carbide was chosen as the construction material. The scaled-up reactor was dynamically simulated in MATLAB. Simulink demonstrated that both the reactor temperature and product flow rates successfully produced a stable response within 1.8 and 4 h of operation, respectively.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 4","pages":"284-294"},"PeriodicalIF":1.5,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143466081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption Performance and Mechanistic Pathways of Raw Powdered Pine Cone Toward the Removal of Dye and Cr(VI)","authors":"Mecibah Wahiba,&nbsp;Bouasla Souad,&nbsp;Cherifi Mouna,&nbsp;Ridha Djellabi,&nbsp;Boutemine Nabila,&nbsp;Chahrazed Djilani,&nbsp;Krid Ferial,&nbsp;Djazi Fayçal","doi":"10.1002/kin.21774","DOIUrl":"https://doi.org/10.1002/kin.21774","url":null,"abstract":"<div>\u0000 \u0000 <p>This work aims to valorize pine cones powder (PCP), an agricultural waste, as a bioadsorbent for the removal of a cationic dye, Rhodamine B (RhB), and hexavalent chromium Cr(VI) from an aqueous solution. The adsorbent was characterized by scanning electron microscopy (SEM), Fourier-transformed infrared (FTIR), and X-ray diffractometer (XRD) spectroscopy. Adsorption studies were carried out in a batch mode under different operating parameters like initial solution pH (2–11), adsorbent dosage (0.025–0.6 g), initial contaminant concentration (20–100 mg/L), temperature (283–328K), contact time (0–120 min), and ionic strength (NaCl, MgCl₂, CuSO₄, Na₂SO₄, and FeCl₃). The optimum conditions for adsorption for Cr(VI) were; ([Cr(VI)] = 30 mg/L, pH = 2, adsorbent dose = 1.5 g/L, T = 25°C), and for RhB: ([RhB] = 30 mg/L, pH = 4.6, adsorbent dose = 4 g/L, T = 25°C). Under these conditions, the maximum adsorption capacities reached were 19.861 and 6.565 mg/g, for Cr(VI) and RhB, respectively. The inhibiting effect of the studied salts on RhB dye and metal ion removal is as follows: FeCl₃ &gt; CuSO₄&gt; MgCl₂&gt; Na₂SO₄&gt; NaCl. The Freundlich isotherm described the best the adsorption of Cr (VI) and RhB onto PCP, since it gave the highest R² values (R² ≥ 0.983) associated with the lowest error values (χ², RMSE, and Δq). The calculated Dubinin–Radushkevich mean energy (E) is less than 8 kJ/mol. It is 3.391 kJ/mol for Cr(VI) and 2.310 kJ/mol for RhB sorption, respectively, confirming the physical character of adsorption onto PCP sorbent. Experimental data for Cr(VI) and RhB ion adsorption onto PCP, fitted well the pseudo-second-order kinetic model (R² ≥ 0.997). According to the thermodynamic analysis, the retention of Cr(VI) and RhB followed a physisorption, endothermic, and spontaneous process at all temperatures for Cr(VI), and at higher temperatures for RhB dye. These results suggest that raw PCP may be envisaged as a promising biosorbent for water remediation without the need of costly heat and activation processes as a cheap and sustainable adsorption process.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"57 4","pages":"263-283"},"PeriodicalIF":1.5,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143466082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}