Journal of the Taiwan Institute of Chemical Engineers最新文献

{"title":"Solubility, solvent effects and thermodynamic properties of N-Ethyl-p-toluenesulfonamide in twelve pure organic solvents","authors":"Xiao Bian ,&nbsp;Guangle Wang ,&nbsp;Weibing Dong ,&nbsp;Xiaobo Yang ,&nbsp;Zhiguo Song ,&nbsp;Yongwen Ying ,&nbsp;Yi Zhang","doi":"10.1016/j.jtice.2025.106009","DOIUrl":"10.1016/j.jtice.2025.106009","url":null,"abstract":"<div><h3>Background</h3><div>The investigation of the solubility of N-Ethyl-p-toluenesulfonamide (N-PTSA) in organic solvents is crucial for its separation and purification in industrial processes.</div></div><div><h3>Methods</h3><div>The main interaction sites and interaction forces between N-PTSA molecules were identified through surface electrostatic, Hirshfeld surface, and 2D fingerprints analysis. And, the impact of solvent type on solubility was forecasted. Then, we utilized a traditional gravimetric method to determine the solubility of N-PTSA within a group of twelve pure solvents. These solvents included alcohols, esters, as well as ketones. The temperature ranging from 278.15 K to 323.15 K.</div></div><div><h3>Significant Findings</h3><div>The solubility of N-PTSA increases consistently with rising temperature across all solvents. Additionally, the solubility data was correlated using the modified Apelblat model, λh model, van't Hoff model, and NRTL model. The average values of average relative deviation are all below 5 %, indicates that all four selected models demonstrate accurate fits on the solubility data. In addition, the solute-solvent interaction results obtained from activity coefficient calculation further explain the reasons for the solubility differences of N-PTSA in different types of solvents. Finally, the positive apparent thermodynamic parameters values of Δ_sol<em>H</em>⁰, Δ_sol<em>G</em>⁰, and Δ_sol<em>S</em>⁰ reveals that the dissolution of N-PTSA in all the neat solvents is an endothermic, non-spontaneous and entropy-driven process.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106009"},"PeriodicalIF":5.5,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348018","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":"Multi-Technique assessment of zaleplon for corrosion control in mild steel using 1M HCl media: A study incorporating molecular dynamics, electrochemical testing, and morphological evaluation","authors":"Abhinay Thakur ,&nbsp;Omar Dagdag ,&nbsp;Avni Berisha ,&nbsp;Valentine Chikaodili Anadebe ,&nbsp;Deepak Sharma ,&nbsp;Hari Om ,&nbsp;Ashish Kumar","doi":"10.1016/j.jtice.2025.105995","DOIUrl":"10.1016/j.jtice.2025.105995","url":null,"abstract":"<div><h3>Background</h3><div>Corrosion of mild steel in acidic environments is a significant concern, leading to material degradation and failure in several industrial applications. This study investigates the efficacy of Zaleplon as a corrosion inhibitor for mild steel in 1 M HCl media, a critical concern for the longevity and safety of steel structures.</div></div><div><h3>Methods</h3><div>The study employed various analytical techniques including electrochemical impedance spectroscopy, potentiodynamic polarization, and surface analysis methods such as scanning electron microscopy, energy-dispersive X-ray spectroscopy, etc. Additionally, Density Functional Theory, Monte Carlo and Molecular Dynamics Simulations were performed to understand the interaction mechanisms at the molecular level.</div></div><div><h3>Significant Findings</h3><div>The results demonstrated that Zaleplon significantly enhances the corrosion resistance of mild steel. Weight loss measurements showed Zaleplon reduced mild steel corrosion rate by achieving 90.4% inhibition efficiency at 600 ppm. EIS data indicated charge transfer resistance increased from 59.88 Ω cm² (untreated) to 131.67 Ω cm² (600 ppm), with 94.57% efficiency. SEM revealed fewer corrosion pits in treated samples, and EDX confirmed higher iron content. Activation energy rose from 19.975 kJ/mol (untreated) to 49.973 kJ/mol (600 ppm). Molecular dynamics simulations showed strong Zaleplon adsorption with -226.05 kcal/mol energy, highlighting Zaleplon's potential for protecting mild steel in acidic environments.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105995"},"PeriodicalIF":5.5,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144503","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":"Effect of Co doping on active oxygen species of CoxCe1-xOy mixed oxide catalysts derived from MOF materials for soot combustion","authors":"Junhao Jing ,&nbsp;Zhitao Han ,&nbsp;Yubin Liu ,&nbsp;Chuanqiu Gao ,&nbsp;Tingjun Liu ,&nbsp;Liangzheng Lin ,&nbsp;Sihan Yin ,&nbsp;Dong Ma","doi":"10.1016/j.jtice.2025.106003","DOIUrl":"10.1016/j.jtice.2025.106003","url":null,"abstract":"<div><h3>Background</h3><div>Cerium-based materials have the potential to be used as catalysts for diesel particulate filters. The development of Cerium-based MOF derived catalysts is an important way to explore these materials for DPF applications.</div></div><div><h3>Methods</h3><div>In this work, Co<em>_x</em>Ce_1-<em>_x</em>O<em>_y</em> catalysts were synthesized by calcining cobalt-cerium bimetallic MOF precursors. The prepared catalysts were characterized using XRD, Raman, SEM, N₂ adsorption-desorption, XPS, H₂-TPR, and O₂-TPD, and tested for soot oxidation activity and performed DFT calculations.</div></div><div><h3>Significant findings</h3><div>Raman spectra analysis revealed that Co_0.2Ce_0.8O<em>_y</em> catalyst had a larger maximum half-width and was more likely to form oxygen defects. Compared with CeO₂ catalyst, N₂ adsorption-desorption results demonstrated that Co_0.2Ce_0.8O<em>_y</em> catalyst possessed a larger specific surface area (61.4 m²·g⁻¹). XPS, H₂-TPR, and O₂-TPD characterizations indicated that Co_0.2Ce_0.8O<em>_y</em> catalyst possessed a higher content of active oxygen (45.2 %), a greater consumption amount of hydrogen (7.5 mmol·g⁻¹), and a larger total desorption amount of oxygen species (1.16 mmol·g⁻¹). Catalytic activity test results showed that Co_0.2Ce_0.8O<em>_y</em> catalyst exhibited better soot oxidation activity (T₉₀ = 406 °C). DFT calculations demonstrated that Co_0.2Ce_0.8O<em>_y</em> catalyst had a larger surface energy (0.44 J/m²) and a smaller oxygen vacancy formation energy (2.26 eV).</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106003"},"PeriodicalIF":5.5,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144527","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":"Production of MWCNTs from plastic wastes: Method selection through Multi-Criteria Decision-Making techniques","authors":"Prabakar P ,&nbsp;L N Sajith ,&nbsp;Sivagami K ,&nbsp;Kavindra A I ,&nbsp;Muruganandam L ,&nbsp;Samarshi Chakraborty","doi":"10.1016/j.jtice.2025.106000","DOIUrl":"10.1016/j.jtice.2025.106000","url":null,"abstract":"<div><h3>Background</h3><div>The global challenge of plastic waste generation warrants innovative, cost-effective, sustainable, and scalable solutions. Conversion of different non-recyclable plastic waste into value-added products (waste to wealth) such as carbon nanotubes (CNTs), graphene, carbon black, etc. holds significant promise in the waste management/valorization sectors with economic viability. This study focuses on identifying the optimal method for producing multiwall carbon nanotubes (MWCNT) from plastic wastes from several popular MWCNT synthesis methods such as chemical vapor deposition, pyrolysis, spray pyrolysis, gasification, microwave-assisted pyrolysis, etc.</div></div><div><h3>Methods</h3><div>The authors implemented Multi-Criteria Decision-Making (MCDM) techniques. They ranked different MWCNT production methods from waste plastic based on several operational, economic, and qualitative parameters, including raw material cost, operating temperature, reaction time, pressure, production yield, and MWCNT diameter. MCDM methods like TOPSIS, Grey Relational Analysis, and Simple Additive Weighting rank different synthesis processes.</div></div><div><h3>Findings</h3><div>MCDM analysis performed using subjective and objective criteria weighting concluded that gasification is the most sustainable and cost-effective method having a high assessment score above 0.9 for MWCNT production. In contrast, pyrolysis and spray pyrolysis are the least favoured options with an assessment score ranging between 0.3 to 0.6. The current research provides a clear roadmap for developing a sustainable, economically viable solution for plastic waste valorization. It also helps us to find sustainable and efficient MWCNT manufacturing techniques from non-recyclable plastic waste that have the potential to pave the way for greener sustainable waste management.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"169 ","pages":"Article 106000"},"PeriodicalIF":5.5,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143292636","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":"Sn-doped Bi2WO6 for degradation of nitrophenol, Cr (VI) reduction and biomedical applications","authors":"R.A. Madhale ,&nbsp;P.P. Vhangutte ,&nbsp;A.J. Kamble ,&nbsp;D.S. Bhange ,&nbsp;N.A. Nerlekar ,&nbsp;P.B. Dandge ,&nbsp;Ambarish Kulkarni ,&nbsp;Aafiya Odam ,&nbsp;P.D. Bhange","doi":"10.1016/j.jtice.2025.105997","DOIUrl":"10.1016/j.jtice.2025.105997","url":null,"abstract":"<div><h3>Backgrounds</h3><div>Metal oxide (Bi₂WO₆) plays crucial role as a photocatalyst in environmental remediation. The photocatalytic performance of Bi₂WO₆ can be enhanced by Sn doping. The bare Bi₂WO₆ and doped samples can be used for dye degradation, chromium reduction as well as for biomedical application.</div></div><div><h3>Methods</h3><div>In present study, we prepared bare Bi₂WO₆ and series of tin doped Bi₂WO₆ samples with varying tin content (0.15, 0.30, 0.45, 0.60 mol%) via solid-state route. Prepared samples were characterized to examine the physico-chemical and optical properties of samples using different analytical techniques. Photocatalytic activity of all the samples were investigated for degradation of nitrophenol along with reduction of toxic Cr (VI) into the harmless Cr (III) form. The most active photocatalyst BSW-30 sample was applied for antimicrobial and antioxidant activity.</div></div><div><h3>Significant findings</h3><div>Among all these 0.30% Sn doped sample (BSW-30) show superior photocatalytic performance. Doped Sn in Bi₂WO₆ obstructs recombination of electrons and holes, increasing the photocatalytic efficiency. These findings highlight the versatile role of the prepared samples as efficient catalysts for environmental remediation and biomedical applications. The rate and mechanism associated with photodegradation were analyzed by performing kinetics experiment. The reusability study confirmed that photocatalytic activity remained high after 3 cycles.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105997"},"PeriodicalIF":5.5,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143314553","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":"Simulation of a photovoltaic panel with a novel cooling duct using ternary nanofluid and integrated with a thermoelectric generator","authors":"M. Sheikholeslami ,&nbsp;Z. Khalili","doi":"10.1016/j.jtice.2025.105982","DOIUrl":"10.1016/j.jtice.2025.105982","url":null,"abstract":"<div><h3>Background</h3><div>This study delves into the potential synergies arising from the combination of a TEG (thermoelectric generator) module with a photovoltaic thermal (PVT) unit, in conjunction with an electrolyzer. It proposes innovative wavy cooling duct designs and examines the use of ternary nanofluid (comprising water, TiO₂, MgO, and CuO nanoparticles) as the testing medium. Furthermore, it investigates the adverse effects of dust accumulation on system performance.</div></div><div><h3>Methods</h3><div>Various factors, including wind speed (V_w), inlet velocity (V_in), solar irradiation (G), fraction of ternary nano-powders (ϕ), and dust density (ɷ), are scrutinized for their influences on system behavior. Assessment criteria encompass TEG efficiency (η_TEG), thermal efficiency (η_th), PV efficiency (η_PV), and hydrogen production.</div></div><div><h3>Significant findings</h3><div>The dispersion of ternary nanoparticles in water yields increased values of η_th and η_TEG, approximately by 1.13 % and 1.63 %, respectively, at V_in=0.04 m/s. Substituting sinusoidal tubes for circular tubes at solar irradiation <em>G</em> = 900 W/m² results in enhancements of approximately 1.01 %, 16.78 %, and 9.38 % in η_PV, η_TEG, and η_th, respectively. Dust accumulation causes a decline in system performance due to reduced transmissivity of the glass layer. For sinusoidal tubes, η_PV, η_th, and η_TEG decrease by approximately 13.55 %, 5.41 %, and 3.73 %, respectively, with an increase in ɷ. Integrating the system with an electrolyzer reveals potential for hydrogen production, which can be enhanced by approximately 1.49 % through structural modifications. Additionally, increases in V_in and G can augment H₂ production by around 1.83 % and 28.38 %, respectively, while it decreases by approximately 13.29 % with dust deposition.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105982"},"PeriodicalIF":5.5,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144526","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":"Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH4−","authors":"Trinh Le Huyen,&nbsp;Pham Cam Nam","doi":"10.1016/j.jtice.2025.105993","DOIUrl":"10.1016/j.jtice.2025.105993","url":null,"abstract":"<div><h3>Background</h3><div>The tetrahydroborate anion (<span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span>) in the T_d symmetry group is recognized as a prominent hydrogen carrier, participating in diverse reactions for hydrogen gas production. This study aims to evaluate the hydrogen-generating mechanism and kinetics of the <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span> + HO^• reactions using Density Functional Theory (DFT) analysis.</div></div><div><h3>Methods</h3><div>By employing the M06-2X/6-311++G(d,p) method, optimized structures and electronic properties of <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span>, as well as potential intermediates and transition states in the reaction, were investigated. Additionally, the solvent effect on the reaction mechanism was taken into account through the utilization of solvation model density (SMD). The rate constants were calculated within the framework of Transition State Theory (TST).</div></div><div><h3>Significant Findings</h3><div>This research elucidates the complex processes involved in hydrogen generation from the interaction between <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span> and HO^•, providing insights valuable for various applications in biotechnology and hydrogen energy technologies</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105993"},"PeriodicalIF":5.5,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144525","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":"Design and preparation of ZnCo bimetallic metal-organic framework decorated on cellulose nanocrystals/magnetic graphene oxide for amoxicillin removal from aqueous solution","authors":"Malihe Pooresmaeil ,&nbsp;Amir Jedari Zarehzadeh ,&nbsp;Hassan Namazi","doi":"10.1016/j.jtice.2025.105999","DOIUrl":"10.1016/j.jtice.2025.105999","url":null,"abstract":"<div><h3>Background</h3><div>Recently cellulose nanocrystals (CNCs) based nanocomposites have attracted considerable attention in the water treatment area owing to their special features like low cost, environmentally friendly, easy modification, etc. Considering these, as well as the importance of the removal of the antibiotic from water, for the first time, this research work aims to focus on the development of a new nanocomposite of ZnCo bimetallic metal-organic framework decorated on CNCs/magnetic graphene oxide (CNCs/MOF(Zn-Co)/MG) for use in water treatment. Although to date, many efforts have focused on the design of new CNCs based nanocomposites, according to our knowledge, to this day, there has been no study on the preparation and use of CNCs/MOF(Zn-Co)/MG as the amoxicillin (AMX) adsorbent.</div></div><div><h3>Method</h3><div>CNCs/MOF(Zn-Co)/MG was prepared for the first time through the surface modification of prepared CNCs via in situ MOF(Zn-Co) growth which the CNCs/MOF(Zn-Co) was then hybridized with MG. Batch adsorption studies were performed to explore the potential of CNCs/MOF(Zn-Co)/MG for AMX removal from the aqueous solution.</div></div><div><h3>Significant findings</h3><div>The textural and structural properties of the CNCs/MOF(Zn-Co)/MG were explored by using various techniques, namely by X-ray diffraction (XRD), Fourier-transform infrared (FT-IR), and energy dispersive X-ray (EDX) analyses. Meanwhile, the surface changes of rice husk due to bleaching, FeCl₃ catalyzed citric acid hydrolysis, MOF(Zn-Co) growth, and composition with MG were monitored employing scanning electron microscopy (SEM). Brunauer-Emmett-Teller (BET) result obtained a mean pore diameter of ∼6.19 nm for CNCs/MOF(Zn-Co)/MG. Specifically, the introduction of the magnetic material, MG in the structure of the final nanocomposite resulted in a magnetic construct with a magnetic saturation of 22.79 emu/g. The outcomes of the batch adsorption tests displayed a 57.22 % AMX removal rate after 5 h when the concentration of AMX was 100 mg/L, pH was 7, and the mass of newly developed CNCs/MOF(Zn-Co)/MG was about 60 mg. The isotherm and kinetic studies verified that the adsorption was fitted with the Freundlich isotherm and the pseudo-first-order models. It also was established that the CNCs/MOF(Zn-Co)/MG could be reused with an acceptable removal efficiency in five cycles which is a good sign of the system benefit from the economic viewpoint. Overall the findings can offer insights into the applicability of eco-friendly CNCs/MOF(Zn-Co)/MG nanocomposite in water treatment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105999"},"PeriodicalIF":5.5,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143145151","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":"Application of deep learning models with spectral data augmentation and Denoising for predicting total phosphorus concentration in water pollution","authors":"Cailing Wang,&nbsp;Wolong Xiong,&nbsp;Guohao Zhang","doi":"10.1016/j.jtice.2024.105852","DOIUrl":"10.1016/j.jtice.2024.105852","url":null,"abstract":"<div><h3>Background</h3><div>With the increasing severity of global water pollution, accurate prediction models of water pollution content are critical for effective environmental management. However, traditional methods often exhibit low prediction accuracy for pollutant concentrations when data samples are limited and do not adequately address data noise. This study focuses on predicting total phosphorus (TP) concentrations in the Yangtze River Basin by integrating data augmentation and denoising methods with spectral technology and deep learning, using water samples collected from Wuhan to Anhui, China.</div></div><div><h3>Method</h3><div>The study utilized an improved Conditional Generative Adversarial Networks (CGAN) for data augmentation, increasing dataset diversity and training effectiveness. Adaptive threshold wavelet denoising is applied to reduce noise and improve data quality. A Convolutional Neural Network (CNN) with a coordinate attention (CA) mechanism is used to extract key spectral features linked to TP concentration prediction.</div></div><div><h3>Significant Findings</h3><div>This study introduces an innovative approach that combines advanced CGAN-based data augmentation, adaptive threshold wavelet denoising, and a CNN model incorporating a CA mechanism, achieving high accuracy in TP concentration prediction. The proposed model outperforms traditional methods, achieving R² = 0.9805, RMSE = 0.0019, and MAE = 0.0009. This novel method significantly enhances prediction performance, providing an effective solution particularly in scenarios with limited data samples.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"167 ","pages":"Article 105852"},"PeriodicalIF":5.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131351","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":"Machine learning predicts properties of hydrochar derived from digestate","authors":"Wei Wang ,&nbsp;Jo-Shu Chang ,&nbsp;Duu-Jong Lee","doi":"10.1016/j.jtice.2024.105862","DOIUrl":"10.1016/j.jtice.2024.105862","url":null,"abstract":"<div><h3>Background</h3><div>Hydrothermal carbonization (HTC) is a promising solution for digestate valorization, and machine learning (ML) is a helpful tool for modeling hydrochar properties.</div></div><div><h3>Methods</h3><div>This study utilized two ensemble tree-based ML algorithms, the random forest (RF) and the eXtreme Gradient Boosting (XGB), for predicting digestate-derived hydrochar yield, properties (Cc, Hc Nc, Oc, <em>Sc</em>, Ashc, HHVc), and HTC process index including energy yield (EY), energy densification (ED), and carbon recovery (CR).</div></div><div><h3>Significant Findings</h3><div>In most cases, XGB showed better predictive performance, including yield, Cc, Hc, Nc, Ashc, HHVc, EY, and ED prediction, while RF revealed better performance in Oc, <em>Sc</em>, and CR prediction. XGB and RF showed satisfactory performance in predicting Cc, Hc, Oc, <em>Sc</em>, Ashc, and HHVc, with test R² of 0.856–0.942 and 0.864–0.947, respectively. The multi-task model for predicting yield and hydrochar properties (Cc, Hc, Nc, Oc, <em>Sc</em>, Ashc, HHVc) was also developed. XGB reveals better performance than RF, with the average test R² of XGB could achieve 0.895, which is comparable to the current published work. The SHapley Additive exPlanations (SHAP) analysis reveals that digestate ash content, C content, and HTC temperature (T) dominate multi-task predictions. The chain regressor technique enhanced the model performance toward multi-task prediction, including EY, ED, and CR: in RF, the test R² of ED and CR were increased by 38 % and 26 %, respectively, while in XGB, the test R² of ED was improved by 48 %. The developed ML model in this work could satisfactorily predict hydrochar properties, forming a basis for optimizing HTC process parameters and determining suitable applications for digestate valorization. ML effectively maps the correlation between input features and output responses, making ML a time-efficient and practicable tool for prediction tasks and identifying essential features, especially for multi-output prediction with high-dimension.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"167 ","pages":"Article 105862"},"PeriodicalIF":5.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131829","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}