Journal of the Taiwan Institute of Chemical Engineers最新文献

{"title":"Ultra-sensitive zinc cobaltate assembled on N-rich carbon nitride electrochemical sensor for the detection of paraquat in food samples","authors":"Subburaj Srinithi ,&nbsp;Naveen Karuppusamy ,&nbsp;S.M. Chen ,&nbsp;Sri Balaji Natarajan ,&nbsp;Balakumar Vellaichamy ,&nbsp;Ying Li ,&nbsp;Hsiung-Lin Tu ,&nbsp;Chih-Min Wang ,&nbsp;Yeh-Fang Duann","doi":"10.1016/j.jtice.2024.105779","DOIUrl":"10.1016/j.jtice.2024.105779","url":null,"abstract":"<div><h3>Background</h3><div>Paraquat (PQ) from agricultural waste cause contamination in water bodies, groundwater, soil, and foods has received increasing attention regarding health safety. On-site-based detection is much needed along with rapid results, selectivity and sensitivity, which can be achieved through an electrochemical-based sensor.</div></div><div><h3>Methods</h3><div>This work provides, an electrochemical sensor based on zinc cobaltite (ZnCo₂O₄) nanostructure strongly attracted through electrostatic interaction with the carbon nitride (C₃N₅; CN) nanosheets modified on a glassy carbon electrode (GCE) for the determination of paraquat (PQ). The strong immobilization of ZnCo₂O₄ over CN₂ on GCE synergistically shows excellent sensing of PQ due to high interfacial charge transfer effect.</div></div><div><h3>Significant findings</h3><div>In addition, the electrochemical studies were performed using CV and DPV analysis which exhibits a good limit of detection (7.6 nM) and sensitivity (0.201 µA cm^-2) towards PQ detection. Furthermore, the modified electrode was applied practically in real food samples for PQ detection with excellent recoveries.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105779"},"PeriodicalIF":5.5,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418550","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":"Thermocapillary stability of a viscoelastic liquid film falling down above or below an inclined thick wall with slip","authors":"L.A. Dávalos-Orozco","doi":"10.1016/j.jtice.2024.105788","DOIUrl":"10.1016/j.jtice.2024.105788","url":null,"abstract":"&lt;div&gt;&lt;h3&gt;Background:&lt;/h3&gt;&lt;div&gt;Thin viscoelastic liquid films falling down walls have been investigated theoretically since many years ago due to their applications in coating and cooling of substrates. They may also be subjected to temperature gradients and have been investigated under a variety of boundary conditions. In particular, the Navier slip boundary condition has been the subject of recent research. This condition is used when at the interface between the liquid and the wall the no-slip boundary condition does not apply due to different reasons like wall small topography, chemical coatings, etc.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Methods:&lt;/h3&gt;&lt;div&gt;The small wavenumber approximation is used to derive a nonlinear evolution equation to describe the free surface deformations of the viscoelastic liquid film falling down an inclined wall. This equation is linearized and its linear stability is investigated using normal modes. The nonlinear free surface deformations are calculated numerically by means of a normal modes expansion substituted into the nonlinear evolution equation.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Significant Findings:&lt;/h3&gt;&lt;div&gt;The thermocapillary stability of a thin viscoelastic film falling down a thick wall of finite thermal conductivity is investigated. Linear and nonlinear flows are examined when the interface of the liquid and the wall presents slip effects. The stability of the flow above and below (Rayleigh–Taylor) the wall is also explored. The lubrication approximation is used to derive a nonlinear evolution equation for the free surface deformation. The curves of linear growth rate, maximum growth rate and critical Marangoni number are calculated for different viscoelastic Deborah numbers. The film will be subjected to destabilizing and stabilizing Marangoni numbers. It is found that from the point of view of the linear growth rate the flow destabilizes with slip in a wavenumber range &lt;span&gt;&lt;math&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&lt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. However slip stabilizes for larger wavenumbers &lt;span&gt;&lt;math&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; up to the critical (cutoff) wavenumber. The results show that the Deborah number displaces &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; to the right. When &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; reaches the critical wavenumber by an increase of the Deborah number, slip is unable to stabilize. The corresponding critical Deborah number is derived. On the contrary, when the Deborah number is zero these slip stabilizing regions &lt;span&gt;&lt;math&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; correspond to Newtonian fluids ","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105788"},"PeriodicalIF":5.5,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 use of molecular dynamics method to evaluate the thermo-physical properties of Cu nanoparticles dispersed in Paraffin wax PCM","authors":"Aliakbar Karimipour ,&nbsp;Saeed A. Asiri ,&nbsp;Khaled M. Alfawaz ,&nbsp;Ageel F. Alogla ,&nbsp;Nidal H. Abu-Hamdeh ,&nbsp;PHH Viet","doi":"10.1016/j.jtice.2024.105785","DOIUrl":"10.1016/j.jtice.2024.105785","url":null,"abstract":"<div><h3>Background</h3><div>One of paraffin wax's most significant practical applications is for thermal energy storage (TES). Phase change materials (PCMs), such as paraffin wax, are being investigated to store thermal energy in various applications, from building heating and cooling systems to solar power plants. Adding copper nanoparticles (NPs) to the paraffin wax can enhance the mixture's performance. Another potential application of the paraffin wax-copper nanofluid model is in the development of advanced cooling systems.</div></div><div><h3>Methods</h3><div>The present research aims to evaluate the effects of different panel temperatures (Temps) on the thermal performance (TP) and electrical efficiency (EE) of paraffin wax-Cu nanofluid (NF) between parallel plates via the Molecular Dynamics (MD) method by using the LAMMPS simulation software.</div></div><div><h3>Significant Findings</h3><div>As the simulation progresses, the atomic structure undergoes significant changes in energy and TP. The potential energy (PE) decreases and stabilizes at -12,444.55 eV after 100,000 time steps, while the kinetic energy (KE) reaches a steady value of 763.51 eV. The nanoparticles (NP) in the middle of the wall exhibit the highest velocity, peaking at 0.002 Å/ps, and the maximum Temp is recorded at 334.08 K in the wall's center. Over time, the structure's TC stabilizes at 0.3199 W/m.K after 2 ns. However, increasing the wall Temp from 300 K to 400 K leads to an increase in nanoparticle velocity, from 0.02 Å/ps to 0.0283 Å/ps, and raises the maximum Temp from 334.08 K to 406.05. This temp rise also slightly improves the TC from 0.319 W/m.K to 0.325 W/m.K, but it causes a significant 84 % decrease in EE, highlighting the critical impact of Temp on the structure's behavior.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105785"},"PeriodicalIF":5.5,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418552","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":"Toward combined photo-electrochemical system for degradation of ceftriaxone contaminated water over Ti-based mixed metal oxide photoanodes performance evaluation and mechanism insights","authors":"Mahmoud Zarei ,&nbsp;Ali Ranjbar ,&nbsp;Behnaz Hazrati Dorigh ,&nbsp;Tala Babaei ,&nbsp;Paria Rostamzadeh ,&nbsp;Alireza Gheshlaghi ,&nbsp;Mir Ghasem Hosseini","doi":"10.1016/j.jtice.2024.105787","DOIUrl":"10.1016/j.jtice.2024.105787","url":null,"abstract":"<div><h3>Background</h3><div>As a growing environmental concern over the accumulation of antibiotics in aquatic environmets, the development of an efficient degradation process has been addressed. In this study, the application of the photo-electrochemical oxidation (PEO) process for the degradation of ceftriaxone was evaluated.</div></div><div><h3>Methods</h3><div>Experiments were performed in an undivided cell equipped with Ti/IrO₂ (0.1)-Ta₂O₅ (0.1)-TiO₂ (0.8) and Ti/IrO₂ (0.2)-Ta₂O₅ (0.2)-TiO₂ (0.6) as anodes and Platinum (Pt) sheet as the cathode of the degradation process. Anodes were characterized using scanning electron microscopy (SEM), mapping energy dispersive X-ray (EDS-mapping), ultraviolet–visible diffuse reflectance spectroscopy (DRS), and atomic force microscopy (AFM). Cyclic voltammetry (CV) and photocurrent analysis were performed to consider the photo-electrochemical behavior of anodes. The effect of operational parameters, including initial pH (3–9), ceftriaxone initial concentration (C = 10–50 mg L⁻¹), current density (<em>I</em> = 100–500 mA cm⁻²), and Na₂SO₄ as electrolyte concentration (C_electrolyte = 0.05–0.25 mg L⁻¹) on ceftriaxone removal efficiency were determined.</div></div><div><h3>Significant findings</h3><div>Outcomes of experiments revealed that under optimum conditions (pH = 6, C = 30 mg L⁻¹, C_electrolyte = 0.1 mg L⁻¹, and <em>I</em> = 300 mA cm⁻²), 98.6 % of degradation efficiency was achieved. The combined process resulted in 77.6 and 69.3 % total organic carbon removal of ceftriaxone on Ti/IrO₂ (0.1)-Ta₂O₅ (0.1)-TiO₂ (0.8) and Ti/IrO₂ (0.2)-Ta₂O₅ (0.2)-TiO₂ (0.6) after five hours of PEO process, respectively. Additionally, the feasible intermediates of ceftriaxone degradation were identified using Gas chromatography-mass spectroscopy (GC-MS) analysis.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105787"},"PeriodicalIF":5.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418457","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":"Preparation and optimization of nanocomposite membranes for ethanol dehydration via pervaporation by using response surface methodology","authors":"Neda Ahadi ,&nbsp;Omid Bakhtiari","doi":"10.1016/j.jtice.2024.105790","DOIUrl":"10.1016/j.jtice.2024.105790","url":null,"abstract":"<div><h3>Background</h3><div>Alcohol dehydration using pervaporation, as a fast-developing process, requires more facilitation by improving their membrane performance.</div></div><div><h3>Methods</h3><div>Graphene oxide nanosheets (GONs) were incorporated into blend matrixes of chitosan (CS) and polyvinyl-alcohol (PVA) to prepare nanocomposite membranes (NCMs) for ethanol dehydration. The membranes' structure was evaluated using SEM and FTIR analysis and their dehydration performance was studied against membrane composition (GONs loading and the CS/PVA blending ratio) and operational variables (feed temperature and ethanol concentration) using response surface methodology.</div></div><div><h3>Significant Findings</h3><div>SEM images revealed GONs uniform dispersion within the membrane matrix and the FTIR results revealed the hydrogen bonds formation and minor changes after GONs incorporation. The optimum NCM was selected as 50 wt. % CS/PVA blended polymer matrix loaded by 4 wt. % GONs with permeation flux (PF) and separation factor (SF) were improved by 50 % and 5-fold, to 299 g/m²h and 1142. Its PF and SF reached 418 g/m²h (45 % increment) and 652 (30 % decrement) as its temperature elevated from 50 to 70 °C. These values were measured as 311 g/m²h (25 % decline) and 1106 (66 % improvement) by increasing the feed's ethanol content from 80 to 90 wt. %.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"165 ","pages":"Article 105790"},"PeriodicalIF":5.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418551","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":"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}