Asia-Pacific Journal of Chemical Engineering最新文献

{"title":"Optimization of F¯ Removal From Wastewater Utilizing Alternating Current Electrocoagulation Coupled With Sonication Using a Statistical Design Approach","authors":"Perumal Asaithambi,&nbsp;Madhappan Santhamoorthy,&nbsp;Arun Thirumurugan,&nbsp;Suresh Pratap,&nbsp;Bheem Pratap,&nbsp;Ravikumar Jayabal,&nbsp;Vishal Kumar Parida,&nbsp;Subramaniapillai Niju","doi":"10.1002/apj.70263","DOIUrl":"https://doi.org/10.1002/apj.70263","url":null,"abstract":"<p>Combining electrochemical and advanced oxidation processes (AOPs) has greatly mitigated the limitations of electrocoagulation (EC) in water treatment. This study examined the effectiveness of sonolysis (US)-assisted alternating current (AC)–EC in reducing fluoride (F¯) from landfill leachate wastewater (LLW), with measurements of electrical energy consumption (EEC). The experimental results indicated that the US-assisted AC–EC (US+AC–EC) process achieved greater reduction in F¯ from wastewater. To treat LLW, the US+AC–EC process different operational parameters were optimized using response surface methodology (RSM) based on central composite design (CCD). The effects of five independent parameters, such as sonication power (A) and pulse duty cycle (B), F¯ concentration (C) and current density (D), and reaction time (E) on F¯ reduction (%) and EEC were studied. A quadratic model was used to predict the decrease of F¯ and EEC under various conditions. ANOVA, or analysis of variance, was used to assess the significance of independent variables and their interactions. The optimal conditions for achieving maximum reduction of F¯ and the least amount of EEC were determined using statistical and mathematical methods. The optimal conditions for achieving the maximum amount of F¯ (81%) removed with the minimum amount of EEC (8.64 kWh/m³) include the following: A—60 W, B—0.45, C—12 mg/L, D—0.6 A/dm², and E—22.50 min. The US+AC–EC process has proved to be an effective and efficient method for removing F¯ from LLW with the least amount of EEC and that CCD is a viable method for improving the process. In conclusion, the US+AC–EC process has the potential to efficiently remove contaminants from wastewater.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70263","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic Pyrolysis of Waste Polystyrene Over Fe–B Composite Catalyst for Enhanced Liquid Fuel Production","authors":"Salman Khan,&nbsp;Zahid Hussain,&nbsp;Bilal Ahmad,&nbsp;Naveed Ahmad,&nbsp;Shohreh Azizi","doi":"10.1002/apj.70262","DOIUrl":"https://doi.org/10.1002/apj.70262","url":null,"abstract":"<p>Healthcare derived polystyrene waste represents a growing and under addressed fraction of plastic waste streams due to contamination risks and limited recyclability. This study aims to investigate the valorization of waste polystyrene foam through catalytic and noncatalytic pyrolysis pathways to evaluate product yield distribution and identify the dominant chemical compounds formed under different reaction conditions. We introduce a novel, low-cost catalytic pyrolysis strategy based on a thermally fused iron(II) sulfate-boric acid composite catalyst (FBOC-C) designed to enhance liquid fuel recovery under simple distillation mood reactor separation. Systematic temperature and residence time optimization has identified 500°C and 30–45 min as optimal conditions for efficient depolymerization. Compared to noncatalytic and single catalytic systems, the composite catalyst achieved the highest liquid yield of 91.3%, with markedly reduced residue to 8.3% and gas formation of 0.4%. Fractional distillation demonstrated superior volatility control, with enhanced recovery of fuel relevant reaction across 80°C–360°C. GCMS analysis confirmed a progressive increase in aromatic selectivity from noncatalytic (78.83%) to FBOC-C catalyzed oil (93.02%). Structural and morphological characterization (XRD, SEM, EDX, and TGA) revealed a hybrid crystalline amorphous catalyst architecture responsible for synergistic redox acidic interaction that suppresses secondary polymerization and excessive cracking. Unlike conventional zeolite or noble metal-based systems, this approach integrates economical catalyst synthesis with simple pyrolytic distillation, offering a scalable and energy efficient pathway for high yield fuel production from healthcare polystyrene waste.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70262","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on Heat Transfer Enhancement of Spiral Grooved Tube Heat Exchangers Based on CFD and Artificial Intelligence","authors":"Yueyun Yang,&nbsp;Wei Li,&nbsp;Xiuzhi Xi,&nbsp;Neng Gao","doi":"10.1002/apj.70271","DOIUrl":"https://doi.org/10.1002/apj.70271","url":null,"abstract":"<p>Driven by the energy crisis and carbon neutrality goals, high-efficiency heat exchange equipment has become a core demand in the industrial sector. The spiral grooved double-pipe heat exchanger exhibits significant heat transfer enhancement advantages, yet it requires balancing heat transfer efficiency and pressure loss. This study uses water and supercritical carbon dioxide (sCO₂) as working fluids, focusing on four key parameters: inner/outer tube Reynolds numbers (<i>Re</i>_i, <i>Re</i>_o), spiral groove pitch (<i>p</i>), and diameter ratio (<i>i</i>). A coupled CFD-AI optimization method is adopted to maximize the performance evaluation criterion (PEC) within an extended parameter range. The <i>k</i>-<i>ω</i> SST model and finite element method (FEM) were employed to solve the fluid–solid heat transfer control equations. THe 42 operating conditions were designed via Response Surface Methodology (RSM) to obtain a dataset, and a high-precision prediction model was established based on artificial neural network (ANN) (training set <i>R</i>² ≈1.0). Genetic algorithm (GA) was integrated to achieve PEC maximization. The optimization results show that within the specified parameter range, the maximum PEC reached 1.416, which was 37.86% higher than the initial optimal value. After expanding the parameter space, the maximum PEC reached 1.746, which was 23.31% higher than the initial optimal value and even more than 50% higher compared to the baseline smooth tube structure. The CFD verification error was 6.6%, confirming the reliability of this method. This study clarifies the heat transfer enhancement effect of the spiral grooved double-pipe heat exchanger in sCO₂ high-temperature heat pumps and the influence law of key parameters. The significance of this work lies in its pioneering application of a deeply coupled CFD-AI optimization framework to spiral grooved tubes in transcritical CO₂ systems, which provides accurate references for engineering design and opens up a new path for the optimization of supercritical fluid heat transfer equipment.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70271","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on Diaphragm Pump Fault Diagnosis Method Based on Res-DCB-Net","authors":"Jiahui Wang,&nbsp;Kaili Zhang,&nbsp;Yongxing Song,&nbsp;Zhaoxin Ma,&nbsp;Sitong Guan,&nbsp;Rongwang Chai,&nbsp;Kexiang Ceng,&nbsp;Jingting Liu","doi":"10.1002/apj.70268","DOIUrl":"https://doi.org/10.1002/apj.70268","url":null,"abstract":"<p>Nonstationary pressure pulsation signals of diaphragm pumps contain strong background noise and coupled characteristics. This makes it challenging to extract incipient fault features and to decouple faults with similar physical mechanisms. To address these limitations, this paper proposes a spatiotemporal fault diagnosis model named Res-DCB-Net. A dynamic principal component analysis (DPCA) algorithm is used to reconstruct one-dimensional nonstationary signals into two-dimensional time–frequency spectra with a high signal-to-noise ratio, eliminating fluid background redundancy. A deep residual network (ResNet) incorporating a convolutional block attention module (CBAM) is constructed to adaptively focus on core transient impact textures in the spatial dimension while mitigating gradient degradation. A bidirectional long short-term memory (BiLSTM) network is integrated to capture the long-range temporal evolution of feature sequences over the reciprocating cycle. Evaluated on a dataset from an industrial diaphragm pump fault simulation platform, the results show that Res-DCB-Net achieves a recognition accuracy of 99.26%. Compared with standard baselines (SVM, 1D-CNN, and ResNet-18), the accuracy is higher by 4.54%, 14.64%, and 5.55%. Compared with recent architectures such as Vision Transformer (ViT) and MobileNetV3, the proposed model maintains higher precision and reduces interclass confusion, thereby breaking through the classification limitations of highly similar incipient faults.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70268","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bioconvective Unsteady Casson Hybrid Nanofluid Flow on a Variable Darcy Regime Between Two Rotating Disks With Variable Heat Source","authors":"Ebrahem A. Algehyne,&nbsp;Abdul Bariq,&nbsp;Mounirah Areshi,&nbsp;Fahad Maqbul Alamrani,&nbsp;Zehba Raizah,&nbsp;Izharul Haq,&nbsp;Anwar Saeed","doi":"10.1002/apj.70272","DOIUrl":"https://doi.org/10.1002/apj.70272","url":null,"abstract":"<p>This study carries significant consequences in various engineering applications, such as cooling rotating disk surfaces, improving chemical reactor performance, and designing filtration systems. Considering these main applications in view, the aim of this study is to investigate time-dependent Casson hybrid nanofluid flow on a permeable surface through two spinning circular plates. The flow is affected by numerous flow constraints along with a nonlinear chemical reaction. The main equations have been evaluated by using the homotopy analysis method (HAM). As a result of this work, it has been revealed that the axial flow has escalated with an increase in the suction parameter and stretching factor at the lower plate, whereas it declines with an increase in the stretching factor at the upper plate. Thermal profiles increase with an increase in the heat source factor, Eckert number, and stretching factors at the lower and upper plates. Increasing both disks' stretching parameters enhances convective mixing but thickens the thermal layer at the boundary by drawing more fluid into motion, reducing the wall temperature gradient and thus lowering the profiles \u0000<span></span><math>\u0000 <mfenced>\u0000 <mrow>\u0000 <msub>\u0000 <mi>Nu</mi>\u0000 <mn>0</mn>\u0000 </msub>\u0000 <mo>&amp;</mo>\u0000 <msub>\u0000 <mi>Nu</mi>\u0000 <mn>1</mn>\u0000 </msub>\u0000 </mrow>\u0000 </mfenced></math>. An excellent agreement is found among the results established by the HAM solutions.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70272","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimized Selenium-Doped Nanocomposites for Enhanced Polymer Gel Performance in Permeability Reduction","authors":"Fadhil F. Sead,&nbsp;Farag M. A. Altalbawy,&nbsp;M. Sudhakara Reddy,&nbsp;Badri Narayan Sahu,&nbsp;Sridharan Sundharam,&nbsp;Sanjeev Kumar,&nbsp;Atreyi Pramanik,&nbsp;Aseel Smerat,&nbsp;Fatimah Pashtun","doi":"10.1002/apj.70231","DOIUrl":"https://doi.org/10.1002/apj.70231","url":null,"abstract":"<p>Excessive water production in mature oil fields necessitates robust shut-off treatments, yet conventional polymer gels often fail under high-temperature and high-salinity conditions. This study aims to enhance gel thermal stability and mechanical strength by incorporating selenium-doped Ag/AgO–ZnO nanocomposites synthesized via a novel green route using <i>Pinus nigra</i> pollen extract. The nanoparticles were characterized using XRD, SEM, and UV–Vis spectroscopy, then formulated into HPAM/Cr(III) gels to evaluate rheology, syneresis resistance, and plugging efficiency in sandstone cores. Results indicated that 500-ppm nanocomposite loading provided an optimal gelation time of 10 h and reduced water loss (syneresis) to ≤ 3% after 2 months, compared with 70% for the unmodified control. Rheological tests confirmed a significantly higher storage modulus and broader viscoelastic range. Most notably, core flooding experiments yielded a residual resistance factor (RRF) exceeding 3200, an order-of-magnitude improvement over the nano-free baseline (RRF = 20). In conclusion, this eco-friendly nanocomposite gel system offers a highly durable, efficient solution for deep-reservoir conformance control operations.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70231","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148662340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Effect of Sintering Flue Gas Composition on NO Reduction in Coke","authors":"Canbin Huang,&nbsp;Tuo Zhou,&nbsp;Hao Xie,&nbsp;Jinjiang Zhao,&nbsp;Man Zhang,&nbsp;Hairui Yang","doi":"10.1002/apj.70240","DOIUrl":"https://doi.org/10.1002/apj.70240","url":null,"abstract":"<p>The strategy of substituting combustion air with sintering flue gas in circulating fluidized bed (CFB) systems provides a low-cost and highly efficient approach for the purification of sintering off-gas. In this work, coke was employed as the reducing agent, and a high-temperature vertical tube furnace was used to simulate the dense-phase region of a CFB to examine the reduction of NO by coke over the temperature range of 750°C–950°C. Research findings indicate that as the temperature increases, the NO reduction efficiency by coke rises significantly from 0.8% to 44.5%. With a gradual increase in NO feed concentration, the NO conversion rate at 950°C progressively decreases to 41.1%. The addition of CO enhances NO conversion, with higher CO feed concentrations leading to greater NO conversion rates. At 950°C, as the CO₂ concentration increases, the NO conversion rate gradually declines from approximately 42% to 30%, suggesting that CO₂ inhibits the NO reduction reaction by coke. This study systematically analyzes the reaction characteristics of NO with coke within the typical oxygen concentration range of sintering flue gas, providing an experimental basis for the co-processing of sintering flue gas in CFB.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70240","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148662364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of Lean Coal Molecular Structure Model Based on Spectroscopic Characterization","authors":"Song Liu,&nbsp;Hao Xia,&nbsp;Tao Ge,&nbsp;Yaling Bai,&nbsp;Shoulan Wang,&nbsp;Yunfang Liu","doi":"10.1002/apj.70248","DOIUrl":"https://doi.org/10.1002/apj.70248","url":null,"abstract":"<p>The chemical structure of coal exerts a profound influence on its properties and utilization pathways. A comprehensive analysis of coal's molecular structure is crucial for mitigating environmental pollution arising from coal combustion and improving the efficiency of coal utilization. This study investigated relatively scarce lean coal. Fourier transform infrared spectroscopy (FTIR), Carbon-13 nuclear magnetic resonance (¹³C NMR), and X-ray photoelectron spectroscopy (XPS) techniques were employed to characterize the chemical forms of carbon, hydrogen, oxygen, nitrogen, and sulfur within the coal. Additionally, the chemical structural parameters were calculated, and a macromolecular model of lean coal was constructed. The results indicate that the aromatic structures in Shanxi lean coal are dominated by trisubstituted and tetrasubstituted benzene rings and exhibit a relatively high degree of aromatic condensation. In the aliphatic hydrocarbon structures of the coal, the proportions of -CH₃, -CH₂, and -CH groups are 48.85%, 29.38%, and 21.77%, respectively, indicating that the aliphatic carbon chains are relatively short. The oxygen-containing functional groups in the coal are dominated by carbonyl groups (-C=O) and hydroxyl groups (-OH). Among these, hydroxyl π hydrogen bonds are the most abundant hydroxyl structure in the coal, with a relative content of 73.00%. The relative content of aryl ethers in the coal is 8.80%, while the carboxyl group content is only 1.02%, indicating a low degree of oxidation of the coal. The aromatic hydrogen ratio, aromatic carbon ratio, and aromatic cluster size of the coal are 0.42, 0.80, and 0.49, respectively. The molecular formula of the constructed lean coal structural model is C₁₂₁H₉₈O₁₁N₃S, with a molecular weight of 1800. The molecular model consists of three pyrene units, one anthracene unit, one phenanthrene unit, and one naphthalene unit. With respect to nitrogen-containing groups, there is one nitrogen oxide, one protonated pyridine, and one pyrrole, respectively. In addition, one thiophene sulfur atom is also present in the structure. This model offers a foundational understanding of lean coal at the molecular level, which can inform its efficient and clean utilization.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70248","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148662411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of Lean Coal Molecular Structure Model Based on Spectroscopic Characterization","authors":"Song Liu,&nbsp;Hao Xia,&nbsp;Tao Ge,&nbsp;Yaling Bai,&nbsp;Shoulan Wang,&nbsp;Yunfang Liu","doi":"10.1002/apj.70248","DOIUrl":"https://doi.org/10.1002/apj.70248","url":null,"abstract":"<p>The chemical structure of coal exerts a profound influence on its properties and utilization pathways. A comprehensive analysis of coal's molecular structure is crucial for mitigating environmental pollution arising from coal combustion and improving the efficiency of coal utilization. This study investigated relatively scarce lean coal. Fourier transform infrared spectroscopy (FTIR), Carbon-13 nuclear magnetic resonance (¹³C NMR), and X-ray photoelectron spectroscopy (XPS) techniques were employed to characterize the chemical forms of carbon, hydrogen, oxygen, nitrogen, and sulfur within the coal. Additionally, the chemical structural parameters were calculated, and a macromolecular model of lean coal was constructed. The results indicate that the aromatic structures in Shanxi lean coal are dominated by trisubstituted and tetrasubstituted benzene rings and exhibit a relatively high degree of aromatic condensation. In the aliphatic hydrocarbon structures of the coal, the proportions of -CH₃, -CH₂, and -CH groups are 48.85%, 29.38%, and 21.77%, respectively, indicating that the aliphatic carbon chains are relatively short. The oxygen-containing functional groups in the coal are dominated by carbonyl groups (-C=O) and hydroxyl groups (-OH). Among these, hydroxyl π hydrogen bonds are the most abundant hydroxyl structure in the coal, with a relative content of 73.00%. The relative content of aryl ethers in the coal is 8.80%, while the carboxyl group content is only 1.02%, indicating a low degree of oxidation of the coal. The aromatic hydrogen ratio, aromatic carbon ratio, and aromatic cluster size of the coal are 0.42, 0.80, and 0.49, respectively. The molecular formula of the constructed lean coal structural model is C₁₂₁H₉₈O₁₁N₃S, with a molecular weight of 1800. The molecular model consists of three pyrene units, one anthracene unit, one phenanthrene unit, and one naphthalene unit. With respect to nitrogen-containing groups, there is one nitrogen oxide, one protonated pyridine, and one pyrrole, respectively. In addition, one thiophene sulfur atom is also present in the structure. This model offers a foundational understanding of lean coal at the molecular level, which can inform its efficient and clean utilization.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70248","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148662515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Combined Gravimetric, Electrochemical, and Computational Research on Benzothiophene Derivatives as Effective Corrosion Inhibitors for Mild Steel","authors":"Nhlanhla G. Chirwa,&nbsp;Motsie Elija Mashuga,&nbsp;Mohammad Salman,&nbsp;Indra Bahadur","doi":"10.1002/apj.70238","DOIUrl":"https://doi.org/10.1002/apj.70238","url":null,"abstract":"<p>Four benzothiophenes, thianaphthene (BT-1), 3-bromothianaphthene (BT-2), benzo[b]thiophene-2-carboxaldehyde (BT-3), and benzo[b]thiophene-2-carbonitrile (BT-4), were tested as mild steel corrosion inhibitors in 1-M HCl. The compounds have the similar benzothiophene core but differ in the substituents bound to the ring. The effect of the -Br, -CN, and -HCO groups on the inhibition performance of thianaphthene was investigated. The PDP and EIS results showed that the derivatives all had significant inhibition strength in the following order: BT-4 &gt; BT-2 &gt; BT-3 &gt; BT-1. PDP analysis results revealed that the inhibitors were primarily mixed-type in nature, and EIS confirmed the formation of a protective adsorbed layer on the steel surface. The Langmuir isotherm was used to determine the adsorption of the BTs derivatives, and the results of calculating Gibbs free energy values revealed a mixed mechanism of physisorption and chemisorption. Spectroscopic studies revealed that aromatic rings and heteroatoms play an active role in the formation of the Fe-inhibitor complex. The results of DFT calculations and molecular dynamics simulations were consistent with the experimental results.</p>","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"21 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apj.70238","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148662668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}