Journal of the Taiwan Institute of Chemical Engineers最新文献

{"title":"Assessment of the inhibitive performance of pyrimidine derivative for P110 steel in simulated formation water: Establishing the inhibition mechanism at an experimental and theoretical level","authors":"Zhang Zelei ,&nbsp;K.R. Ansari ,&nbsp;Yin Caihong ,&nbsp;Meng Xianwei ,&nbsp;Ambrish Singh ,&nbsp;Abdullah K. Alanazi ,&nbsp;Chidiebere Arinzechukwu Maduabuchi ,&nbsp;Yuanhua Lin","doi":"10.1016/j.jtice.2024.105782","DOIUrl":"10.1016/j.jtice.2024.105782","url":null,"abstract":"<div><h3>Background</h3><div>A huge expenditures of revenue is utilized for minimizing the loss caused by corrosion process. Formation water is the prime aggressive solution used during petroleum drilling operation at high temperature and in literature limited anti-corrosive compounds are available that could inhibit tubular steel corrosion in formation water. For this reason, many scientists are working for developing effective and affordable corrosion inhibitors.</div></div><div><h3>Methods</h3><div>This study focused on the environmentally friendly synthesis of pyrimidine derivatives (IPY) utilizing water as the solvent and its application as a new corrosion inhibitor for P110 steel in simulated formation water (FW) at high temperature (358 K). The techniques used for screening corrosion mitigation are weight loss, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). Furthermore, surface analysis comprises studies using X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), Scanning Kelvin Probe (SKP), scanning electron microscopy (SEM) and Energy dispersive X-ray (EDX). The sulfate-reducing bacteria (SRB) protein and IPY interactions were investigated using molecular docking approach. The Density functional theory (DFT) and Molecular dynamics simulation (MD) calculation further supports the experimental findings.</div></div><div><h3>Significant findings</h3><div>The experimental findings reveal that IPY prevents the corrosion of P110 steel with the inhibition value of 95.2 % at 358 K temperature. IPY can more dominantly control anodic corrosion processes, as demonstrated by electrochemical tests. IPY molecular adsorption is controlled by the Freundlich isotherm, which also involves chemical process. An inhibiting film of IPY is formed onto the steel surface, as supported by morphological images of surface characterization. Molecular docking supports the strong interaction between the IPY and SRB proteins. The DFT and MD simulation results gave further molecular and atomic level insight on mechanism of interaction between the inhibitor and the steel surface.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105782"},"PeriodicalIF":5.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ni–Fe-based silicate-intercalated hydrotalcite: A potential catalyst for hexanol conversion","authors":"P. Aswin ,&nbsp;P.P. Neethu ,&nbsp;Hsiu-Ling Hsu ,&nbsp;L. Selva Roselin ,&nbsp;S. Balamurugan ,&nbsp;Rosilda Selvin ,&nbsp;A. Sakthivel","doi":"10.1016/j.jtice.2024.105775","DOIUrl":"10.1016/j.jtice.2024.105775","url":null,"abstract":"<div><h3>Background</h3><div>The de-oxygenation of biomass-derived platform molecules is a necessary process to produce biofuel. Renewable resources, viz., bio-alcohol, can convert alcohol into ethers, aldehydes, and alkenes, thereby increasing the value of the biomass components. In this regard, mixed metal oxides derived from hydrotalcite materials have multi-functional (acid-base-redox) properties and are promising for such organic transformations.</div></div><div><h3>Methods</h3><div>Ni–Fe and silicate-intercalated Ni–Fe hydrotalcite (HT)-based catalysts were prepared using a simple co-precipitation method. The materials were thoroughly characterized and investigated for hexanol conversion in vapor phase conditions.</div></div><div><h3>Findings</h3><div>A layered HT structure was evident from the powder X-ray diffraction (XRD) reflections. TEM and XPS analysis confirmed that the introduction of silicate anions and subsequent loading of ruthenium on HT facilitate the uniform dispersion of Ru on the HT surface. Using the silicate intercalated NiFe-HT (NF5SiRu-2C) catalyst with 2% ruthenium, a 63% hexanol conversion was observed and its catalytic activity remained the same after 24 h.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105775"},"PeriodicalIF":5.5,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142327240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Maximizing diclofenac bioremoval efficiency using Chlorella vulgaris strain H1 and Chlorella sorokiniana strain H2: Unveiling the impact of acetic acid on microalgae","authors":"Hichem Tahraoui ,&nbsp;Abd-Elmouneïm Belhadj ,&nbsp;Abdeltif Amrane ,&nbsp;Selma Toumi ,&nbsp;Bassem Jaouadi ,&nbsp;Jie Zhang","doi":"10.1016/j.jtice.2024.105783","DOIUrl":"10.1016/j.jtice.2024.105783","url":null,"abstract":"<div><h3>Background</h3><div>Diclofenac (DFC) is a commonly detected pharmaceutical pollutant in wastewater, posing environmental risks. Microalgae have emerged as potential candidates for bioremediation due to their ability to degrade pollutants. This study focuses on investigating the biodegradation potential of two newly isolated microalgae strains, <em>Chlorella vulgaris</em> strain H1 and <em>Chlorella sorokiniana</em> strain H2, towards DFC removal. The optimization of pH is crucial for enhancing the efficiency of bioremediation processes. Therefore, in addition to assessing the biodegradation potential of microalgae, this study also investigates the impact of adjusting the pH of the culture medium using acetic acid as an additional carbon source on the biodegradation process.</div></div><div><h3>Methods</h3><div>Through genetic analysis using 18S rDNA sequencing, the microalgae strains were identified. Various parameters including growth dynamics, chlorophyll content, cell proliferation, photosynthetic activity, and DFC biodegradation efficiency were comprehensively assessed. Additionally, the impact of incorporating acetic acid as an additional carbon source in the culture medium on the biodegradation process was examined.</div></div><div><h3>Significant Findings</h3><div><em>C. sorokiniana</em> strain H2 demonstrated superior biodegradation rates compared to <em>C. vulgaris</em> strain H1 across varying DFC concentrations. Specifically, <em>C. sorokiniana</em> strain H2 exhibited remarkable biodegradation rates of 84 %, 83.72 %, and 29.57 % for DFC concentrations of 12.5 mg L⁻¹, 25 mg L⁻¹, and 100 mg L⁻¹, respectively. In contrast, <em>C. vulgaris</em> strain H1 showed lower biodegradation rates of 66.64 %, 29.24 %, and 1.83 % for the corresponding DFC concentrations. The study highlights the potential of <em>C. sorokiniana</em> strain H2 as a promising candidate for the removal of pharmaceutical pollutants like DFC from wastewater. Furthermore, the use of acetic acid as a supplementary carbon source enhanced the biodegradation efficiency, suggesting a potential strategy for optimizing bioremediation processes.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105783"},"PeriodicalIF":5.5,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142327239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics method to investigate the interaction energy and mechanical properties of the reinforced graphene aerogel with paraffin as the phase change material in the presence of different external heat fluxes","authors":"Mostafa Yazdani,&nbsp;Aazam Ghassemi,&nbsp;Mohamad Shahgholi,&nbsp;Javad Jafari Fesharaki,&nbsp;Seyed Ali Galehdari","doi":"10.1016/j.jtice.2024.105777","DOIUrl":"10.1016/j.jtice.2024.105777","url":null,"abstract":"<div><h3>Background</h3><div>Graphene aerogels (GA), known for their exceptional lightweight and sturdy characteristics, present a promising avenue for improving thermal energy (TE) storage and transfer efficiency. It might be possible to make better thermal management systems in fields like electronics, aerospace, and energy storage by studying how heat flux (HF) affects the strength and stability of graphene aerogels.</div></div><div><h3>Methods</h3><div>The study used molecular dynamics (MD) simulation to investigate how the mechanical properties of graphene aerogels strengthened with paraffin as phase change material (PCM) change in response to external heat flux (EHF). These simulation methods provided a detailed view of molecular interactions and dynamics at the atomic level, allowing researchers to understand the behavior of materials under various conditions. The change in toughness, interaction energy (IE), Young's modules (YM), and ultimate strength (US) was examined for this reason.</div></div><div><h3>Significant findings</h3><div>The results indicate that when the HF increased from 0.1 to 0.3 W/m², the ultimate strength and Young's modules increased from 8.91 and 5.37 GPa to 14.546 and 8.59 GPa, respectively. These values declined when HF increased by more than 0.3 W/m². When EHF went up to 0.3 W/m², these graphene aerogel properties went up. This was because the atoms moved around more and there were more bonding contacts among the graphene sheets, which made the structure of material stronger. However, at heat flux levels exceeding 0.3 W/m², excessive thermal energy may lead to thermal degradation, causing bond breakage and loss of structural integrity, ultimately resulting in a decrease in these mechanical properties. Also, the results reveal that interaction energy increased from -1522.098 to -1546.325 eV as external HF increased to 0.3 W/m². The thermal motion of atoms enhanced as the HF increased, enabling closer clustering and better alignment of graphene sheets, thereby strengthening their interactions. This study gave us useful information about how to improve the mechanical properties of graphene aerogels in different HF conditions. This made it more likely that these materials can be used in energy storage systems and thermal management.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105777"},"PeriodicalIF":5.5,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing corrosion resistance of XC38 steel using sulfur and nitrogen-containing phenyl thiosemicarbazone: A comprehensive experimental and computational analysis","authors":"Smail Brioua ,&nbsp;Amel Delimi ,&nbsp;Hana Ferkous ,&nbsp;Said Boukerche ,&nbsp;Hamza Allal ,&nbsp;Abir Boublia ,&nbsp;Amel Djedouani ,&nbsp;Malika Berredjem ,&nbsp;Abdesalem Kahlouche ,&nbsp;Khadidja Otmane Rachedi ,&nbsp;Amdjed Abdennouri ,&nbsp;Manawwer Alam ,&nbsp;Barbara Ernst ,&nbsp;Yacine Benguerba","doi":"10.1016/j.jtice.2024.105718","DOIUrl":"10.1016/j.jtice.2024.105718","url":null,"abstract":"&lt;div&gt;&lt;h3&gt;Background&lt;/h3&gt;&lt;div&gt;This research explores the effectiveness of a novel Schiff base compound as an organic corrosion inhibitor for XC38 steel immersed in a 1M hydrochloric acid solution. The study aims to identify the inhibitor's ability to reduce corrosion under controlled experimental conditions.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Methods&lt;/h3&gt;&lt;div&gt;The synthesis and characterization of the Schiff base inhibitor were meticulously confirmed through FTIR, XRD, and NMR techniques. The efficacy of this inhibitor in curbing the corrosion of XC38 carbon steel in a 1M hydrochloric acid solution was rigorously evaluated using gravimetric analysis, Electrochemical Impedance Spectroscopy (EIS), and Potentiodynamic Polarization (PDP), with a specific focus on the impacts of varying concentrations and temperatures. Surface interaction mechanisms were thoroughly investigated using SEM, EDS, AFM, ATR-FTIR, and XRD. These studies were complemented by activation thermodynamics and adsorption isotherm assessments, providing a comprehensive understanding of the thermodynamic properties of the inhibitor. Additionally, computational studies, including DFT, NCI analysis, and MC simulations, were employed to delve into the dynamics of inhibitor-surface interactions, offering detailed insights into the molecular interactions at play.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Significant findings&lt;/h3&gt;&lt;div&gt;The novel Schiff base inhibitor demonstrated remarkable efficacy, achieving up to 98.14 % effectiveness at a concentration of 100 ppm in protecting XC38 steel in a corrosive environment as determined by weight loss measurements. Gravimetric analysis revealed a significant reduction in mass loss and corrosion rate, corresponding with an increase in DMTS concentration. PDP measurements indicated an inhibition efficiency (EI%) of up to 94 %. EIS results showed an inhibition efficiency (EI%) of up to 93.53 %. The inhibitor's performance was notably enhanced at lower temperatures (303, 313, and 323 K) and higher concentrations. Activation thermodynamics and adsorption isotherm studies showed negative &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;∘&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; values, indicating spontaneous adsorption. Advanced EIS and Tafel polarization studies identified the compound as a mixed-type inhibitor, effectively modulating both cathodic and anodic reactions. Surface analyses using SEM, EDS, AFM, and XRD confirmed the formation of a protective layer on the steel surface, preventing the formation of iron oxides and thus mitigating corrosion. Complementary DFT calculations, including analyses of Mulliken charge, FMOs, DOS, ESP, and ELF analyses, provided detailed insights into potential electron donation and acceptance sites crucial for its inhibitory action. NCI analysis shed further light on the nature of inhibitor-metal surface interactions, enhancing our understanding of the adsorption mechanisms. MC simulations robust","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105718"},"PeriodicalIF":5.5,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a genome engineering tool for insertion of pathway-sized DNAs in Escherichia coli","authors":"Doan Thanh Ta ,&nbsp;Chung-Jen Chiang ,&nbsp;Thi Tram Doan ,&nbsp;Yun-Peng Chao","doi":"10.1016/j.jtice.2024.105776","DOIUrl":"10.1016/j.jtice.2024.105776","url":null,"abstract":"<div><h3>Background</h3><div>The approach of metabolic engineering enables reprogramming of the producer cell to overproduce products of interest. It usually requires simultaneous manipulation of many genes to achieve the engineering purpose. To circumvent the plasmid-incurred problems, the recombineering technology mainly involving λ Red has been developed for genomic insertion of target genes. However, these λ Red-dependent recombination methods are generally afflicted by insertion of a large size DNA construct. This issue was addressed by development of a genome engineering tool by combination of phage integrases with CRISPR-λ (PIC herein).</div></div><div><h3>Methods</h3><div>As a proof of concept, PIC was applied for engineering of metabolic pathways leading to pyridine nucleotides. This was carried out by assembly of a heterologous operon (13.9 kb) and an artificial operon (8.2 kb) composed of endogenous genes. Aided by phage integrases, the two assembled DNA constructs were sequentially integrated into the prophage <em>attB</em> sites of <em>Escherichia coli</em> at high efficiency. The kanamycin cassette from the Keio strain collection was leveraged by CRISPR-λ to eliminate the undesired gene in <em>E. coli</em> by knock-in of the <em>attB</em> site which was utilized for iterative integration of the DNA construct.</div></div><div><h3>Significant findings</h3><div>The engineered strain consequently overproduced uracil. It resulted in a 160-fold increase in uracil over that of the parent strain. This evidently suggests that the producer strain harbors reprogrammed metabolic pathways in favor of the uracil synthesis. Overall, the result indicates that the developed system is useful for metabolic engineering of <em>E. coli</em> by genomic insertion of pathway-sized DNA cargos.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105776"},"PeriodicalIF":5.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Economic and environmental analyses for achieving net-zero CO2 emissions of a green diesel production process","authors":"Nattapat Pongboriboon ,&nbsp;Vinitha Mariyappan ,&nbsp;Wei Wu ,&nbsp;Walairat Chandra-Ambhorn","doi":"10.1016/j.jtice.2024.105781","DOIUrl":"10.1016/j.jtice.2024.105781","url":null,"abstract":"<div><h3>Background</h3><div>In this study, palm oil hydrotreating for producing green diesel has been thoroughly explored, emphasizing high yields, reduced environmental impact, and lower energy consumption, particularly with solar collectors.</div></div><div><h3>Methods</h3><div>This study addresses these gaps by evaluating impacts on multiple fronts, including carbon revenue, GHG emissions, and overall environmental effects. The Life Cycle Assessment (LCA) technique, utilizing the CML method developed by Centrum voor Milieukunde Leiden (the Center for Environmental Science at Leiden University, The Netherlands) in SimaPro®, is employed to assess the environmental impact of green diesel production processes. The CML method evaluates environmental impacts through three phases: characterization, which quantifies environmental loads; midpoint, which assesses intermediate impact stages such as global warming potential; and damage, which evaluates potential harm to human health, ecosystems, and resource availability. The scope of work includes simulating the production process and incorporating a CO₂ capture unit with Aspen Plus®. Additionally, kinetic parameters for the palm oil hydrotreating reaction were validated, and energy consumption was optimized using the Aspen Energy Analyzer.</div></div><div><h3>Significant findings</h3><div>The net-zero emissions of the green diesel (GD) production from crude palm oil (CPO) is achieved by using an integration of an evacuated tube solar collector (ETSC), heat exchanger network, and a post-separation CO₂ capture process. Through the life cycle assessment (LCA), the terrestrial ecotoxicity potential (TEIP) is identified as a significant environmental factor due to chemical pesticides used in the oil palm cultivation. The carbon neutrality is validated by producing 1 kg of GD from CPO down to 0.0617 kg total CO₂ emissions since the net CO₂ sequestration for palm oil from oil palm plantation is taken into account. Referring to the Guthrie method, the economic indicators including the net present value (NPV) and the payback period are estimated at around 0.9 M$ in the 15th year and 9 years, respectively, if the CPO purchase price and the GD selling price are assumed to be $0.47/kg CPO and $1.98/kg GD, respectively, and the increased annual carbon credit is taken into account.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105781"},"PeriodicalIF":5.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modulation PI film performances to fit flexible substrate of transparent supercapacitors","authors":"Jinxue Cheng ,&nbsp;Zhipeng Feng ,&nbsp;Zhihang Wang ,&nbsp;Xiaoliang Yu ,&nbsp;Zhi Fan ,&nbsp;Peibin Zhang ,&nbsp;Jing Cui ,&nbsp;Minjie Guo","doi":"10.1016/j.jtice.2024.105772","DOIUrl":"10.1016/j.jtice.2024.105772","url":null,"abstract":"<div><h3>Background</h3><div>With the increased demand for energy storage devices, transparency, flexibility, and miniaturization are gradually becoming the future development direction of energy storage devices, among which supercapacitors have unexceptionable application potential. However, due to the limitation of substrate material, the flexibility, transparency, thermal properties, and mechanical properties of supercapacitors cannot be perfectly unified.</div></div><div><h3>Methods</h3><div>Herein, we fabricated a series of transparent Polyimide (PI) films by combining para-amide-linked diamine (AB-TFMB) with different ratios of Pyromellitic dianhydride (PMDA) and 4,4′-(Hexafluoroisopropylidene)diphthalic anhydride (6FDA). A series of characterizations were conducted regarding the thermal stability, mechanical properties, dielectricity, optical properties, transmittance, moisture absorption, and solubility of the PI films. The transparent PI film was used as a flexible substrate and assembled into a transparent supercapacitor.</div></div><div><h3>Significant findings</h3><div>The results showed that the comprehensive performance of PI films could be effectively regulated by changing the monomer types and contents. Also, the assembled transparent supercapacitor exhibited good capacitance characteristics, and the capacitance retention rate after bending at different angles and repeating bending 10,000 times can reach 100 % and 99.45 %, respectively. These promising results demonstrate that turning PI monomers is a favorable method for preparing transparent supercapacitors, which is conducive to the development of transparent flexible supercapacitors in the future.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105772"},"PeriodicalIF":5.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142316077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and theoretical insights into enhanced light harvesting in dye-sensitized solar cells via Au@TiO2 core-shell and BaTiO3 nanoparticles","authors":"Vijayakumar Paranthaman ,&nbsp;K.S. Shalini Devi ,&nbsp;K.B. Bhojanaa ,&nbsp;V. Aravindan ,&nbsp;Gurusamy Raman ,&nbsp;Raju Suresh Kumar ,&nbsp;Camellia Doroody ,&nbsp;Reji kumar Rajamony ,&nbsp;Prajindra Sankar Krishnan","doi":"10.1016/j.jtice.2024.105778","DOIUrl":"10.1016/j.jtice.2024.105778","url":null,"abstract":"<div><h3>Background</h3><div>Dye-sensitized solar cells (DSSCs) are an attractive choice among third-generation solar cells due to their affordability and eco-friendliness, making them a promising solution for sustainable energy production. Enhancing the light-capturing efficiency of photoanodes is crucial for improving the power conversion efficiency (PCE) of DSSCs.</div></div><div><h3>Methods</h3><div>In this study, we developed core-shell Au@TiO₂ (ATO) particles to enhance light harvesting and BaTiO₃ (BTO) nanoparticles to act as a scattering layer. These nanoparticles were incorporated into a photoanode, paired with a commercial N719 sensitizer, an iodide/triiodide redox liquid electrolyte, and a Pt cathode. The performance of the assembled DSSC was compared with traditional TiO₂ photoanodes, and further theoretical analysis was conducted using the solar cell capacitance simulator (SCAPS-1D) to examine PCE variations with ATO layer thickness (2–20 μm).</div></div><div><h3>Significant findings</h3><div>The DSSC with an ATO/BTO-based photoanode achieved a PCE of 8.76 %, significantly higher than the 6.72 % PCE of cells using bare TiO₂ photoanodes. This efficiency enhancement is attributed to improved light scattering, reduced charge recombination, and minimized core particle corrosion due to the perovskite oxide layer. Enhanced plasmonic effects also led to superior light absorption and improved charge carrier generation and separation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105778"},"PeriodicalIF":5.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prediction of Nernst coefficient of S-containing compounds between fuel and ionic liquid phases in the extractive desulfurization using linear and supported vector machine (SVM) methods: QSPR-based machine learning","authors":"Fatemeh Faridi,&nbsp;Ali Ebrahimpoor Gorji,&nbsp;Siavash Riahi","doi":"10.1016/j.jtice.2024.105773","DOIUrl":"10.1016/j.jtice.2024.105773","url":null,"abstract":"<div><h3>Background</h3><div>The presence of sulfur-containing compounds (SCCs) in the refinery streams has significant economic and environmental implications. Great attention has been focused on finding the proper green solvents like ionic liquids (ILs<span><span>¹</span></span>) with efficient extraction performance as a matter of concern of environmental issues.</div></div><div><h3>Methods</h3><div>The research aimed to develop a predictive model using QSPR to forecast the partition coefficient of dibenzothiophene by ILs from n-dodecane. Utilizing a dataset of 54 ILs and their partition coefficients for DBT, the study employed two methods to optimize ILs structures and compared linear (GA-MLR) and non-linear (LS-SVM) models, with non-linear models showing higher accuracy. After initial modeling and assessing the primary dataset of 54 ILs, yielding an R2 parameter of 0.39 for the test set, the dataset was divided into smaller clusters for further analysis. Three additional clusters were investigated. The second cluster comprised 14 ILs with identical cations and varying anions, modeled with two descriptors. The third cluster, consisting of 21 ILs with imidazolium cations and diverse anions, was modeled with three descriptors. Lastly, the fourth cluster, comprising 26 ILs with different cations but the same anion, was also modeled with three descriptors.</div></div><div><h3>Significant findings</h3><div>The MLR model yielded R2 values of 0.98, 0.85, and 0.93 for the test sets of the second, third, and fourth clusters respectively. Effective descriptors, including cation polarizability and alkyl branch length, were examined for their impact on partition coefficient and desulfurization efficiency. This research aids in enhancing EDS processes with ILs, advancing more efficient desulfurization technologies.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105773"},"PeriodicalIF":5.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}