International Journal of Chemical Kinetics最新文献

{"title":"Transforming Verbesina Encelioides Into an Efficient Biosorbent for Pb(II) Removal From Aqueous Systems","authors":"Maria Sadia,&nbsp;Saima Ajmal,&nbsp;Izaz Ahmad,&nbsp;Muhammad Zahoor","doi":"10.1002/kin.70109","DOIUrl":"https://doi.org/10.1002/kin.70109","url":null,"abstract":"<div>\u0000 \u0000 <p>Lead (Pb) is a toxic environment pollutant that needs effective removal treatment. In this study, a chemically modified leaves of <i>Verbesina</i> encelioides (CMLVEB) was prepared and evaluated for the remove of Pb(II) from aqueous system. The biosorbent was characterized by Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Brunauer-Emmett-Teller (BET) and Thermogravimetric Analysis (TGA). Experiments on batch biosorption showed that the highest removal efficiency (89%) was obtained at pH 4. The biosorption process followed pseudo-second-order kinetics (<i>R</i>² = 0.9915), indicating chemisorption, while equilibrium data were best described by the Langmuir isotherm with a maximum adsorption capacity of 119.63 mg g⁻¹. Moreover, the Dubinin–adushkevich (D–R) isotherm model suggested that Pb(II) biosorption mostly proceeded through an ion-exchange mechanism, with a mean adsorption energy of 9.15 kJ mol⁻¹. Thermodynamic parameters such as ΔH° = −16.29 kJ mol⁻¹, and ΔG° = −15.65 to −17.15 kJ mol⁻¹ indicated that the process is spontaneous and exothermic. The biosorbent demonstrated effective performance in real water samples and retained reusability over multiple cycles. These results emphasize that CMLVEB is an effective, low-cost, and environmentally friendly candidate to remove Pb(II) from polluted water systems.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"930-942"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084150","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":"ReaxFF Molecular Dynamics Simulation of Hydrogen-Oxygen Combustion Under Different Initial Pressures","authors":"Qingmiao Ma,&nbsp;Weige Liang,&nbsp;Qizheng Zhou,&nbsp;Peiyi Zhou,&nbsp;Yang Zhao","doi":"10.1002/kin.70107","DOIUrl":"https://doi.org/10.1002/kin.70107","url":null,"abstract":"<div>\u0000 \u0000 <p>This study employs ReaxFF molecular dynamics simulation based on the CHO-S22 reactive force field to investigate the effects of pressure variation within the 0.01-200 atm range on the microscopic reaction mechanism of hydrogen-oxygen combustion, with particular focus on the pressure dependence of the HO₂-H₂O₂-OH radical cycle network. By analyzing reactant consumption, radical evolution, product formation, and high-frequency elementary reactions under different pressures, this research reveals the microscopic mechanisms through which pressure influences hydrogen-oxygen combustion. The results indicate that: (1) Pressure significantly promotes reactant consumption, with apparent rate constants increasing with rising pressure; (2) Under high-pressure conditions, OH radical peak concentrations increase and fluctuations intensify; (3) The activity of the HO₂-H₂O₂-OH cycle network enhances with pressure, and the frequency of H₂O₂ decomposition reactions increases significantly; (4) High-frequency elementary reaction pathways remain unchanged, but relative rates undergo systematic variations. This study elucidates the microscopic mechanisms of pressure effects on reaction pathway selection in hydrogen-oxygen combustion at the molecular level, providing theoretical foundations for optimizing high-pressure hydrogen-oxygen combustion system design.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"1026-1036"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084194","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":"Trade-Off Between Soot Suppression and NOX Formation in Ammonia–Toluene Diffusion Flames: A Counterflow and Coflow Study","authors":"Haroon Rashid,&nbsp;Qiao Zhu,&nbsp;Maha Rauf,&nbsp;Namara Ghaffar","doi":"10.1002/kin.70103","DOIUrl":"https://doi.org/10.1002/kin.70103","url":null,"abstract":"<div>\u0000 \u0000 <p>Ammonia has gained increasing attention as a carbon-free energy carrier, and its blending with aromatic hydrocarbons represents a potential pathway for reducing carbon-related emissions in combustion systems. Despite this interest, the combined influence of ammonia on soot formation and nitrogen oxide emissions in aromatic flames remains insufficiently characterized. In particular, a direct comparative analysis between counterflow and co-flow ammonia–toluene diffusion flames, accounting for the coupled effects of strain rate and residence time, has not been systematically reported. In the present work, ammonia–toluene (NH₃–C₇H₈) diffusion flames are numerically examined under both counterflow and co-flow configurations using CHEMKIN-Pro coupled with ANSYS Fluent. A detailed chemical kinetic mechanism, consisting of approximately 150 species and 950 elementary reactions, is developed by extending the toluene ratio flame/ammonia (TRF/NH₃) framework with updated toluene sub-mechanisms and is validated against experimental data for flame temperature, major gas-phase species, and key soot precursors. Ammonia addition in the range of 0%–10% by volume leads to a measurable decrease in peak flame temperature (approximately 5%–10%) and a substantial reduction in major soot precursor species, including acetylene (C₂H₂), allene (C₃H₄), phenyl radical (C₆H₅), and benzene (C₆H₆). In counterflow flames, precursor concentrations are reduced by 30%–60%, while co-flow flames exhibit a more moderate reduction of 20%–40%. The stronger suppression observed in counterflow configurations is associated with elevated strain rates and reduced residence times, which hinder the progression of aromatic growth pathways. In contrast, ammonia enrichment markedly enhances nitrogen oxide (NO_X) formation, with nitric oxide (NO) levels increasing by a factor of 2–3, primarily through fuel-bound nitrogen routes involving amino groups (NH₂), (NH), and nitroxyl (HNO) intermediates. Sensitivity and rate-of-production analyses reveal that ammonia alters the radical pool, accelerating chain-branching reactions and carbon monoxide (CO) oxidation while simultaneously favoring nitrogen-driven NO formation pathways. Overall, the results indicate that ammonia blending can effectively suppress soot formation in aromatic diffusion flames, but at the expense of increased NO_X emissions. This study demonstrates that ammonia addition introduces a strong trade-off between soot suppression and nitrogen oxide (NO_X) formation. These findings provide new insight into the coupled role of strain rate and residence time in ammonia-aromatic fuel combustion, offering guidance for optimizing low-emission combustion systems.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"913-929"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084008","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":"Balancing SEI Composition and Side Reactions via Porous Carbon Current Collectors for Anode-Free Lithium Metal Batteries","authors":"Zijun Wang,&nbsp;Ziwen Tang,&nbsp;Xiulan Li,&nbsp;Rongfeng Yang,&nbsp;Yanjiao Zhou,&nbsp;Tianyu Lei,&nbsp;Wei Chen,&nbsp;Guangming Kou,&nbsp;Chi Zhang,&nbsp;Miao He","doi":"10.1002/kin.70104","DOIUrl":"https://doi.org/10.1002/kin.70104","url":null,"abstract":"<div>\u0000 \u0000 <p>Anode-free lithium metal batteries (LMBs) have emerged as a promising next-generation secondary battery technology due to the ultrahigh energy density. However, the practical application is severely limited by irreversible Li plating/stripping behavior and an unstable solid electrolyte interphase (SEI) on the anode. Porous carbon coatings, which combine excellent electronic conductivity with tailorable pore structures, offer a viable approach to regulate Li deposition morphology and interfacial chemistry. Still, the systematic correlation between the structural parameters of carbon materials and cathode electrochemical behavior remains inadequately understood. In this study, porous conductive carbon coatings are constructed on Cu current collectors to systematically investigate the correlations among carbon structural parameters, SEI composition, and electrochemical performance. ECP600, EC300, and Super P with distinct specific surface areas and structural ordering were selected as model materials, and XRD, Raman, BET, and XPS were combined to elucidate how interlayer spacing, graphitization degree, and pore architecture regulate Li deposition modes and the inorganic/organic component ratio of the SEI. The results reveal that Super P, featuring a moderate specific surface area and a high graphitization degree, induces the formation of a thin SEI enriched in LiF/Li₂O/Li₂CO₃, uniform in-pore confined deposition, and stable interfacial impedance, whereas the excessively high specific surface areas of ECP600 and EC300 lead to overly thick or compositionally unstable SEI layers, thereby amplifying polarization. This work proposes a carbon structure–centered interfacial engineering strategy, providing design guidelines for precise SEI regulation in anode-free LMBs.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"1016-1025"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084195","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":"Optimizing Lowacryl Blue-3 Adsorption Onto Agar-Agar Grafted Polyacrylamide@Sn-Ni-ZrO2 Hybrid Hydrogel: Comprehensive Kinetic, Isothermal and Thermodynamic Investigations","authors":"Waqar Younas,&nbsp;Sultan Alam,&nbsp;Hanif Subhan,&nbsp;Ali Umar,&nbsp;Hira Zaman,&nbsp;Muhammad Zahoor","doi":"10.1002/kin.70111","DOIUrl":"https://doi.org/10.1002/kin.70111","url":null,"abstract":"<div>\u0000 \u0000 <p>Continuous industrial operation generates numerous contaminants, including synthetic dyes, which may ultimately culminate in water contamination for humans and aquatic life. The burning issue was tackled via facile synthesis of agar grafted polyacrylamide (Agr-g-pAAm@Sn-Ni-ZrO₂ hydrogel sorbent for efficient sorption of lowacryl blue-3 (LAB-3). The current studies involved comprehensive investigations regarding optimization of various parameters like contact time, pH, sorbent dosage, initial concentration and temperature for efficient LAB-3 sorption. The Agr-g-pAAm@Sn-Ni-ZrO₂ superabsorbent demonstrated Fickian diffusion for water absorption and swelled up to a maximum limit 1330% at pH 12 in 23 h. Notably, the current sorption followed pseudo second order kinetics which further implied chemisorption as the rate limiting step in LAB-3 uptake by Agr-g-pAAm@Sn-Ni-ZrO₂ sorbent. The sorption was most appropriately described by the Langmuir model which characterized the attachment of LAB-3 to the sorbent in monolayer fashion on identical binding sites of a homogenous surface presented by Agr-g-pAAm@/Sn-Ni-ZrO₂ sorbent. Thus, the promising swelling (1330%) and sorption (909.09 mg/g) capacities along with retained &gt; 90% of its adsorption efficiency after the third adsorption–desorption cycles, which may recommend the Agr-g-pAAm@Sn-Ni-ZrO₂ material for industrial wastewater treatment on commercial scale.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"970-985"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084164","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":"Development of a Reduced Chemical Kinetic Mechanism for the Combustion of Polyoxymethylene Dimethyl Ethers (\u0000 \u0000 \u0000 PODE\u0000 n\u0000 \u0000 ${rm PODE}_n$\u0000 , n = 0–3)","authors":"Fekadu Mosisa Wako,&nbsp;W. K. Bushe","doi":"10.1002/kin.70106","DOIUrl":"https://doi.org/10.1002/kin.70106","url":null,"abstract":"<div>\u0000 \u0000 <p>Polyoxymethylene dimethyl ethers (<span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>PODE</mi>\u0000 <mi>n</mi>\u0000 </msub>\u0000 <annotation>${rm PODE}_n$</annotation>\u0000 </semantics></math>) have emerged as a promising candidate for reducing fossil fuel derived carbon emissions in diesel engines due to their high cetane numbers, oxygen-rich molecular structures, and minimal soot formation. An accurate kinetic description of their oxidation chemistry is essential for evaluating their performance as clean fuels and as intermediates in the combustion of higher <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>PODE</mi>\u0000 <mi>s</mi>\u0000 </msub>\u0000 <annotation>${rm PODE}_s$</annotation>\u0000 </semantics></math>. In this study, a reduced kinetic mechanism for dimethyl ether (DME) and PODE_1–3 is developed based on a newly constructed detailed mechanism. The reduced mechanism comprises 37 species and 280 reactions, achieving a balance between compactness and predictive accuracy. Comprehensive validation is performed against experimental data from the literature, including laminar burning velocities, species profiles, and ignition delay times, complemented by sensitivity analyses. The model shows good agreement with experimental observations over a wide range of conditions, demonstrating its suitability as a computationally efficient predictive framework for DME/PODE_1–3 combustion applications. In addition, pathway and sensitivity analyses confirm that the reduced mechanism retains the dominant oxidation pathways and key controlling reactions of the detailed base mechanism, thereby providing mechanistic insights into the oxidation chemistry of DME and PODE_1–3.</p></div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"895-912"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084184","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":"Atmospheric Chemistry of CF3C(Cl)═CH2 (HCFO-1233xf)","authors":"Bethanie Curiel,&nbsp;Connor Blair,&nbsp;Morten Frausig,&nbsp;Luisa Pennacchio,&nbsp;Thomas G. Minehan,&nbsp;Ole John Nielsen,&nbsp;Mads P. Sulbaek Andersen","doi":"10.1002/kin.70090","DOIUrl":"https://doi.org/10.1002/kin.70090","url":null,"abstract":"<p>2-chloro-3,3,3-trifluoropropene, CF₃C(Cl)═CH₂ (HCFO-1233xf), is a volatile hydrochlorofluoroolefin, commonly used in industrial synthesis of other halogenated olefins. Kinetics and reaction mechanisms for the reactions of OH radicals, Cl atoms, and O₃ with CF₃C(Cl)═CH₂ were investigated using FTIR/smog chamber studies in 700 Torr of air/N₂ diluent at 295 ± 2 K. The rate constants <i>k</i>(Cl + CF₃C(Cl)═CH₂) = (8.3 ± 1.1) × 10⁻¹¹, <i>k</i>(OH + CF₃C(Cl)═CH₂) = (3.4 ± 0.8) × 10⁻¹² and <i>k</i>(O₃ + CF₃C(Cl)═CH₂) = (2.5 ± 0.1)  × 10⁻²¹ cm³ molecule⁻¹ s⁻¹, were measured. An atmospheric lifetime of 3.3 days for CF₃C(Cl)═CH₂ was determined, dominated by reaction with OH radicals. The reaction of OH radicals and Cl atoms with CF₃C(Cl)═CH₂ proceeds by addition to the double bond, and primary and secondary products of the reactions were quantified. Approximately 90% of Cl atoms undergo addition to the terminal carbon. We were unable to establish any preference of reaction site of the OH addition. Reaction of O₃ with CF₃C(Cl)═CH₂ leads to the formation of Criegee intermediates that decompose yielding CF₃C(O)Cl and HC(O)H as major products. An upper limit of &lt; 0.3% for the yield CF₃Cl was estimated. The integrated IR absorption cross-section for CF₃C(Cl)═CH₂ is (1.22 ± 0.06) × 10⁻¹⁶ cm molecule⁻¹ (600–1800 cm⁻¹). The effective radiative efficiency was determined as 0.007 W m⁻² ppb⁻¹ leading to a Global Warming Potential (GWP) for the 100-year time horizon of 0.031. The environmental impact of release of CF₃C(Cl)═CH₂ to the atmosphere is discussed.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"943-953"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/kin.70090","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084190","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":"Electrochemical Study on the Effects of Osmanthus Flower Water Extract on the Passivation Behavior and Corrosion Inhibition Performance of Carbon Steel in Alkaline Chloride-Containing Environments","authors":"Ming-di Lei,&nbsp;Yu-lin Zhang,&nbsp;Rui Ding,&nbsp;Yi-wen Zhang,&nbsp;Hao-han Cao,&nbsp;Xin-ting Ding,&nbsp;Rui-qin Xu,&nbsp;Bing Bai,&nbsp;Xiao Liu,&nbsp;Jin-ying Li,&nbsp;Jie Liu","doi":"10.1002/kin.70113","DOIUrl":"https://doi.org/10.1002/kin.70113","url":null,"abstract":"<div>\u0000 \u0000 <p>The effect of Osmanthus flower water extract as a natural corrosion inhibitor on the corrosion behavior of carbon steel was investigated in a saturated Ca(OH)₂ solution containing 3.5 wt% NaCl (pH 13.5). Open-circuit potential (OCP), electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization were employed to systematically evaluate the influence of different inhibitor concentrations on interfacial state, impedance characteristics, and corrosion kinetic parameters, and the inhibition mechanism was interpreted based on the passivation-film mechanism in alkaline environments. The results indicate that the extract is rich in polyphenols, flavonoids, and glycosides, providing a structural basis for adsorption on the steel surface and regulation of passivation-film formation and stability. The inhibitor did not exhibit a simple concentration-dependent improvement; instead, an evident optimum concentration range was observed. EIS results showed that moderate concentrations significantly increased the low-frequency impedance modulus and Faradaic resistance, promoting the formation of a more stable inhibitor-passivation composite film. The OCP and polarization results further revealed a dual role of the adsorbed Osmanthus molecules: they hindered interfacial adsorption of OH⁻ and H₂O and thus retarded inner passivation-layer formation, while also suppressing film dissolution, Fe²⁺ interstitial migration, and defect accumulation, thereby improving film integrity. Overall, 200–300 mg/L was the optimal concentration range.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"986-1004"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149083991","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":"Stoichiometry Driven cPINN Modeling of Phenol Synthesis: Application in Enzyme Mediated, Biosynthetic Pathways, Bioengineering and Pharmaceutical Sciences","authors":"Muhammad Asif,&nbsp;Majid Khan,&nbsp;Muhammad Kaleem,&nbsp;Aaqib Hussain Shah,&nbsp;Assad Ayub,&nbsp;Muhammad Israr","doi":"10.1002/kin.70108","DOIUrl":"https://doi.org/10.1002/kin.70108","url":null,"abstract":"<div>\u0000 \u0000 <p>This study introduces a causal Physics Informed Neural Network architecture to model and predict the chemical kinetics of phenol synthesis based on the alkaline fusion and acidification reaction mechanism. The reaction network involves sodium benzenesulfonate C₆H₅SO₃Na, sodium hydroxide NaOH, sodium phenoxide C₆H₅ONa, sodium sulfite Na₂SO₃, hydrochloric acid HCl, phenol C₆H₅OH, water H₂O, and sodium chloride NaCl, and is formulated as a nonlinear system of ordinary differential equations describing the time dependent evolution of all chemical species. Physical laws and stoichiometric constraints are embedded directly into the loss function, enabling stable and accurate learning of concentration profiles and kinetic parameters for stiff and strongly coupled reaction dynamics. The learned parameters give us smooth convergence on different initial conditions and different time interval, the time interval that we takes are <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>t</mi>\u0000 <mo>∈</mo>\u0000 <mo>[</mo>\u0000 <mn>0</mn>\u0000 <mo>,</mo>\u0000 <mn>250</mn>\u0000 <mo>]</mo>\u0000 </mrow>\u0000 <annotation>$ t in [0,250]$</annotation>\u0000 </semantics></math>, <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>[</mo>\u0000 <mn>0</mn>\u0000 <mo>,</mo>\u0000 <mn>500</mn>\u0000 <mo>]</mo>\u0000 </mrow>\u0000 <annotation>$ [0,500]$</annotation>\u0000 </semantics></math>, and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>[</mo>\u0000 <mn>0</mn>\u0000 <mo>,</mo>\u0000 <mn>750</mn>\u0000 <mo>]</mo>\u0000 </mrow>\u0000 <annotation>$ [0,750]$</annotation>\u0000 </semantics></math>. Overall, the cPINN method is data efficient and scalable, which provides a reliable tool for stoichiometric analysis, stability assessment of chemicals, parameter estimation and kinetic modeling of phenol synthesis and related nonlinear chemical reaction systems.</p></div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"1005-1015"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084075","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":"Preparation of Cellulose Diphenyl Amine Composite and Its Application for Metaldehyde Pesticide Removal From Water","authors":"Muhammad Zahoor,&nbsp;Gulab Said,&nbsp;Waqas Ahmad,&nbsp;Muhammad Tariq Jan","doi":"10.1002/kin.70110","DOIUrl":"https://doi.org/10.1002/kin.70110","url":null,"abstract":"<div>\u0000 \u0000 <p>In this research project a novel plant based cellulose acetate-diphenyl amine (PBCA-DPA) composite was synthesized by modifying the cellulose obtained from the <i>Populus nigra</i> plant. First cellulose was extracted which was then chemically modified through the introduction of acetate group followed by crosslinking with diphenylamine. The PBCA-DPA composite prepared was then used as an adsorbent for the removal of metaldehyde pesticide from wastewater. The composite was characterized by EDX, SEM, FTIR, and XRD techniques. Batch adsorption experiments were conducted varying experimental parameters including pesticide concentration, contact time, sorbent dosage, temperature, and solution pH. The maximum adsorption of metaldehyde was achieved for initial pesticide concentration of 70 mg/L, pH 8, sorbent dose of 0.08 g/L, and 60 min of contact time. The data of applied isotherm models showed that the Langmuir model best fitting the equilibrium data with R² value of 0.9968. Thermodynamic parameters such as ∆G° (−2.12, −3.65, −8.62 kJ/mol at 293, 313, and 333K respectively), ∆H° (−0.20 kJ/mol) and ∆S° (0.88 kJ/mol K) suggested that the under-study adsorption process as favorable, spontaneous, and exothermic one. Additionally, the PBCA-DPA was efficiently regenerated using a simple non-polar solvent for repeated cycles with appreciable retained adsorption capacities (after three cycles its adsorption efficiency were 83%, 80% and 77%, correspondingly). The prepared PBCA-DPA effectively removed the selected pesticide from water and could thus be used as alternative of conventional activated carbon. Further, the researchers are encouraged to extend its use to other pollutants as well in order to fully evaluate its application spectrum.</p>\u0000 </div>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"58 11","pages":"954-969"},"PeriodicalIF":1.7,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149084191","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}