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Modulating low-temperature interfacial polymerization with NaHCO3 for high-performance ultrathin nanofiltration membranes Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-12 Rui Han, Rui Jia, Zhen-Liang Xu, Jia-Yue Dai, Yi-Hao Tong, Hua-Xiang Li, Sun-Jie Xu
Conventional interfacial polymerization (IP) encounters significant challenges in achieving the desired nanofiltration (NF) membrane structure, owing to uncontrolled diffusion and ultrafast polymerization. Our study introduced carbonates into the low-temperature interfacial polymerization (LTIP) process to precisely regulate the diffusion of amine monomers and polymerization kinetics. Carbonates in
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Structural optimization of the NiFe2O4 spinel catalyst aimed at efficient electrocatalytic C-O bond cleavage of lignin Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-10 Xueying Chen, Yi Qi, Bowen Liu, Xueqing Qiu, Xuliang Lin, Yanlin Qin
The intricate structure of lignin poses significant challenges to its high-value utilization. Electrocatalytic conversion of lignin into valuable aromatic compounds using spinel catalysts under mild conditions is a promising approach. The electrochemical conversion of lignin and its model compounds was conducted using Ni-Fe spinel catalysts, achieving selective cleavage of the C-O bond in lignin model
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Nitrate and phosphate removal by capacitive deionization using nanocellulose/polypyrrole electrodes Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-10 Olga Pastushok, Anna Iurchenkova, Fatemeh Keshavarz, Bernardo Barbiellini, Eveliina Repo, Ekaterina Laakso
Capacitive deionization (CDI) is a desalination technology that shows promise for removing nitrate and phosphate ions. The main components of CDI cells are electrodes, which are typically made from activated carbon (AC). However, the electrosorption performance of AC electrodes is limited because of the negative zeta potential, hydrophobicity, and oxidation resulting in co–ions’ repulsion. This study
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The effect of subcooling on hydrate generation and solid deposition with two-phase flow of pure water and natural gases Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-10 Linhe Wang, Jiguang Wang, Yan Li, Zihong Liu, Yi Zhang, Haiyuan Yao, Yu Liu, Yongchen Song, Lunxiang Zhang
Deepwater oil and gas transportation systems play a crucial role in energy supply, but also face the challenges of hydrate generation and blockage. The study observed hydrate generation and deposition at different subcooling degrees and flow rates by using a high-pressure fully visualized recirculation pipeline. It was found that the subcooling degree has a nonlinear positive correlation with the total
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Expert label for explainable fault diagnosis and for unknown fault generalization Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-10 Silin Rao, Lunrui Fan, Jingtao Wang
This study proposes the expert label that incorporates specific process knowledge into sample labels to enhance the explainability of diagnostic results. Traditional sample label is a one-hot encoding vector without inherent physical meaning, limiting the diagnostic scope to predefined fault types without explainability. In contrast, expert label as multi-label provides multi-dimensional information
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PEG-assisted synthesis of highly dispersed Cs/Zr-SiO2 catalyst for aldol condensation of methyl acetate with formaldehyde Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Qi Li, Senlin Deng, Junyang Liu, Tingting Yan, Jinguo Hao, Gang Wang, Guoliang Zhang, Jie Li, Chunshan Li
The dispersion of active sites plays an imperative role in the promotion of catalytic performance on methyl acrylate synthesis direct vaporous aldol condensation. Herein, a novel PEG-assisted impregnation method was proposed to synthesize Cs/Zr-SiO catalyst with high dispersion of acid and base sites. A series of characterization techniques including NMR, TEM, physical N adsorption isotherms, XRD,
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Fully-Exposed Pt Cluster@Zeolite catalysts for efficient n-Hexane aromatization Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Jingnan Wang, Qiang Liu, Ke Li, Yongbin Yao, Jianjian Yang, Xiangnong Ding, Shian Chen, Xi Wang
The exploration of Pt cluster catalysts with minimal or fully exposed Pt atoms for specific reactions is meaningful but challenging, aiming to maximize Pt atomic utilization. To answer the above question, we design 4Pt cluster catalysts within a KL zeolite (Pt@KL, n represents Pt atom numbers) for an n-hexane aromatization (n-HAM) reaction. Pt species in Pt@KL are identified as Pt, and Pt, Pt, and
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Bifunctional Ni2P/SAPO-11 catalyst for simultaneous hydroisomerization of 1-hexene and hydrodesulfurization of thiophene Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Guan Huang, Zhichao Sun, Ying-Ya Liu, Zhiquan Yu, Yao Wang, Jiaxu Liu, Anjie Wang, Yongkang Hu
A bifunctional NiP/SAPO-11 catalyst for the upgrading of fluidized catalytic cracking (FCC) gasoline was constructed to achieve the simultaneous removal of sulfur and prevention of octane number loss. In the preparation of NiP/SAPO-11, a modification with an ammonia post-treatment led to improved dispersion and high catalytic performance. Adsorption and kinetic study demonstrated that thiophene preferentially
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Insights into the coupling of H2S adsorption and subsequent C4H4S hydrogenation over Ni–Mo composite adsorbents Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Yeshuang Wang, Zhelin Su, Mingxian Duan, Huiling Fan, Ju Shangguan, Chao Yang
Metal oxides-based adsorbents used for desulfurization encounter significant challenges during practical application owing to their inferior reusability and the nature of solid waste of their desulfurization products. This situation might be alleviated to some extent through a rational design of Ni–Mo composite, enabling them firstly to be used as adsorbents for HS removal, and then being utilized
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Continuous micro feeding and mixing of solid dosage forms under vibrational excitation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Haifeng Lu, Liang Zhang, Hui Du, Xiaolei Guo, Haifeng Liu
Continuous manufacturing has intrigued many researchers in the pharmaceutical industry in the post-COVID-19 world. We experimentally studied the discharge characteristics of pharmaceutical excipients under vibrational excitation. The successful accurate dosing and filling of powders at fill rates of 0.6–15 mg/s was developed. A simple particle model includes fluid-grain coupling which is relevant to
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Zeolite-carbon composite synthesis and its adsorption property Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-07 Shan Gao, Tailin Guo, Xinwei Liu, Qiming Ren, Jiancheng Wang
In this study, SUZ-4 zeolite-carbon composites were synthesized by a one-step hydrothermal method with solid waste, silica fume (SF), aluminum ash (AA), and chitosan (CS) as raw materials. The composites were analyzed by XRD, SEM, FTIR and BET characterizations. The adsorption capacities of the composites for lead ions (Pb) and methyl orange (MO) from aqueous solutions were investigated. Based on the
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Underwater antiadhesion hydrogel coatings with spontaneous segment orientation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-06 Xiubin Xu, Jianwei Liu, Jiahao Weng, Wu Wen, Danfeng Yu, Jinxiong Wen, Xu Wu
Achieving strong underwater bonding between hydrogels and diverse substrates to endow the surfaces with antifouling properties in a facile and universal approach is critically challenging. The existing methods rely on complex chemical pretreatment of substrates, which limits their practical application. To address this issue, a facile spontaneous segment orientation strategy is proposed by presenting
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Experimental study and numerical simulation of aqueous mineral carbonation of Ca(OH)2 in a bubble column Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-06 Fangfang Zhang, Weiling Li, Wenqi Zhong, Jiaming Shen, Shidong Wu, Yafei Guo, Jian Sun, Ruilin Wang, Chuanwen Zhao
The aqueous mineral carbonation of Ca(OH) in a bubble column has been studied by employing the experimental and numerical approaches. The effect of the gas velocity (0.02 m/s – 0.205 m/s) on the bubbly reactive flow has been investigated. The average gas holdup, local gas holdup, flow images, pH and electrical conductivity and the carbonation efficiencies are obtained by experiments. Eulerian-Eulerian-Eulerian
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Experimental and numerical study of wall phenomena of confined bubble flow in a square channel Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-06 Ilia A. Evdokimenko, Walid Blel, Caroline Gentric, Ivan S. Vozhakov, Maksim V. Alekseev, Andrey A. Lukyanov, Jack Legrand, Emmanuel Dechandol, Charlène Thobie, El-Khider Si-Ahmed, Pavel D. Lobanov
Confined bubbly flow, including bubbles of 4.2 and 6.7 mm equivalent diameters rising in a 4 mm square channel, was experimentally and numerically investigated for liquid Reynolds numbers of 0 and 28. Wall shear stress measurements, by means of polarographic method, were used to investigate wall phenomena while the film thickness was estimated using a conductimetric technique. The OpenFOAM package
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The study of parameter diagram for stable drop-on-demand droplet formation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-06 Qingyang Zhang, Xiaodong Wu, Zhiming Lu
This study investigates the impact of liquid physical parameters and inlet pressure-driven waveforms on droplet velocities and ligament lengths in drop-on-demand droplet formation. The study employs an incompressible two-phase flow model and the volume of fluid (VOF) method to track the liquid-gas interface. Numerical results reveal that increases in ink density and viscosity are associated with decreased
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Phosphorylated litchi shell-derived biochar for removal U(VI) from mining wastewater Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-05 Zheng Xia, Cheng-Rong Zhang, Xiao-Juan Chen, Yuan-Jun Cai, Shun-Mo Yi, Ru-Ping Liang, Jian-Ding Qiu
It is of great significance to develop low-cost and green biochar as uranium adsorption material. Herein, porous pristine biochar (LZ-C) with a high degree of carbonization synthesized by pyrolysis of litchi shells was introduced phosphate groups as key adsorption sites to obtain phosphate- modified biochar (LZ-P) for removal U(VI) from mining wastewater. The porous structure of the modified litchi
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Development and application of vegetable oil-based polyurethane coated fertilizers Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-05 Jianwei Tang, Zhe Zhang, Tianze Ge, Jinglong Huang, Yang Wang, Min Shi, Yong Liu, Baoming Wang, Pengfei Liu
Currently, it is increasingly observed that the environment is being severely polluted due to the low fertilizer utilization rate and the volatilization of nitrogen (N) elements. In this study, industrial grade castor oil (CO) was used as a raw material to prepare film-coated urea with excellent slow release and control loss performance which can not only effectively alleviate the pollution caused
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Screening and preparation of functionalized TpBD-COFs for CO2 capture Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-05 Qinghua Qu, Yuqiao Jiang, Linyan Cheng, Qingyuan Xue, Ranran Li, Cheng Fang, Hongping Li, Jing Ding, Hui Wan, Guofeng Guan
Covalent organic frameworks (COFs) with high specific surface area, ordered pore wall, modified porous surface and customizable chemical structure have been widely used in CO capture. However, the screening of functionalized COFs suitable for CO capture still relies on experiments, which will require a long experimental period with blindness and randomness. Herein, we chosed three electron withdrawing
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Formation characteristics of CaSO4·2H2O passivation layer during rhodochrosite leaching by sulfuric acid: Mineralogy and molecule simulation perspectives Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-05 Xiangfei Zeng, Yunhui Han, Ling Hu, Jiancheng Shu, Fan Lin, XingYu Luo, Xingyin Fan, Rong Wang, Mengjun Chen
Rhodochrosite leaching is primarily hindered by passivation layers that grow on its surface during the leaching, the formation mechanisms of which were discussed deeply by process mineralogy and density functional theory (DFT). Rhodochrosite coexists with dolomite and clay, making sulfuric acid difficult reacting with MnCO. Mn dissolution diffusion is accompanied by the formation of CaSO·2HO. During
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Ceramic catalytic membrane with low metal ion leaching for bisphenol A removal via peroxymonosulfate activation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-05 Songxue Wang, Jingjing Xia, Yuxin Zha, Jinfeng Zhu, Yiding Wang, Rui Huang, Sujie Shan, Boyin Yan, Bingrui Ma, Wenxiang Xia, Jiayu Tian
In this work, Co-Mn coated ceramic catalytic membrane (M) was successfully fabricated by applying a facile process of impregnation and calcination. The optimized M exhibited outstanding catalytic activity of peroxymonosulfate (PMS) for bisphenol A (BPA) removal (above 95 %) and demonstrated low metal ions leaching (below 20 μg/L) under various operational conditions. Results from chemical quenching
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Numerical simulation of gasifier optimization for combined hydrogen production and carbon reduction in a chemical looping gasification (CLG) system Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-03 Junjie Lin, Kun Luo, Shuai Wang, Jianren Fan
Chemical looping gasification (CLG) for combined hydrogen production and carbon capture represents a significant pathway for the clean, low-carbon utilization of traditional fossil fuels. Currently, a significant knowledge gap remains concerning the interplay between reactor configuration optimization and the complex gas–solid interactions in the CLG systems. This study integrates reactive computational
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Insights into the effect of Fe-Zn interaction on tunable reactivity in Fischer–Tropsch synthesis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-03 Chongyang Wei, Xiaoxue Han, Shouying Huang, Haoting Liang, Yidan Wang, Ting Li, Yong Wang, Yue Wang, Xinbin Ma
In the Fischer–Tropsch synthesis (FTS) reaction, the intricate reaction conditions are prone to induce phase transitions in iron carbides, which markedly affect catalytic performance. Manipulating and stabilizing the active phase is paramount for ensuring the catalyst efficiency. In this study, we regulated the Fe-Zn interaction to investigate the influence of iron carbides and the characteristics
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Experimental evaluation of novel gas liquid contactor packing based on triply periodic minimal surfaces (TPMS) Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-03 Gregory Homem Alves César Ribeiro, David Rouzineau, Michel Meyer
Additive manufacturing has widened the possibilities of design for gas–liquid packing geometries in recent years, allowing for new unexplored shapes. A novel design approach based on triply periodic minimal surfaces (TPMS), an interesting class of smoothened curved surfaces, led to the conception of new periodic structures with complex geometrical features. The present study aims to assess the applicability
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Fick and Maxwell-Stefan diffusion of the liquid mixture cyclohexane + toluene + acetone + methanol and its subsystems Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-03 Yuqi Su, Denis Saric, Gabriela Guevara-Carrion, Ying Zhang, Maogang He, Jadran Vrabec
Transport diffusion of the quaternary mixture cyclohexane + toluene + acetone + methanol and most of its binary and ternary subsystems at ambient conditions of temperature and pressure is studied by molecular dynamics simulation. Liquid-liquid phase separation of cyclohexane + methanol extends into the according ternary and quaternary mixtures, rendering them highly non-ideal. Maxwell-Stefan diffusion
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Probing the interaction mechanisms of lipid nanoparticle-encapsulated mRNA with surfaces of diverse functional groups: Implication for mRNA transport Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-02 Jingyi Wang, Jiawen Zhang, Sijia Li, Hui Qian, Dengfeng Liu, Isaias Prado, Sharon Wang, Akhilesh Bhambhani, Hongbo Zeng
The transport of mRNA plays an indispensable role in vaccine drug delivery and emerging therapies. The attachment of lipid nanoparticle encapsulating mRNA (mRNA-LNP) to biological and engineering surfaces is determined by their intermolecular and surface interactions. In this work, the interactions between mRNA-LNP and surfaces with various functional groups were investigated using atomic force microscopy
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Investigation on the multi-scale interactions in gas–liquid jet bubbling reactor Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Gu Weizhong, Jin Yong, Gu Minglan, Wu Liangquan
Due to the unreliability of the mechanical seal of the mechanical stirring reactor in traditional carbonyl synthesis reactions, a gas–liquid jet bubbling reactor has been developed that is a new type of hydraulic stirring. A cold model device was constructed to address the complex flow field characteristics of a gas–liquid jet bubbling reactor, and a gas–liquid phase testing method was established
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Thermal mineralization of Perfluorooctanoic acid (PFOA): The synergistic role of oxygen and water vapor inhibiting products of incomplete destruction (PID) formation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Nathan H. Weber, John C. Mackie, Hayden Redfern, Edwin Banks, Charles C. Grimison, John A. Lucas, Michael Stockenhuber, Eric M. Kennedy
The thermal decomposition of PFOA was studied in an α-alumina reactor between 400 and 1000 °C under two separate conditions: 1) in a bath gas of air and water vapor (HO) and 2) in a bath gas of helium, nitrous oxide (NO) and HO. PFOA decomposition studies undertaken under these conditions, both experimental and modeling analysis, provided insightful information on the conditions leading to the formation
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Numerical simulations of equilibrium, kinetics, and chain length distribution in linear polycondensation proceeding in nano-scale small volumes: An apparent violation of the law of mass action Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Ryszard Szymanski, Stanislaw Sosnowski
A simple polycondensation process M + M ⇄ M + Z, proceeding in dispersion of nano-scale droplets was described by analytical solutions and differential equations giving insight into equilibrium and kinetics of the process. Stochastic and deterministic simulations show that the statistical nature of polycondensation, both irreversible and reversible one, affects the way the macromolecules of different
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Insight into microscopic mechanism of Pt/Pd-catalyzed pyrolysis of n-dodecane Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Hao Sun, Guice Yao, Haoyun Xing, Jiao Wang, Jin Zhao, Hui Gao, Dongsheng Wen
Catalytic cracking by noble metals is an effective strategy to enhance the cooling capacity of endothermic hydrocarbon fuels (EHFs), but microscopic reaction mechanisms of noble catalysts assisted fuel cracking remain to be elucidated. The reactive molecular dynamics simulation (ReaxFF MD) was employed in this work to investigate the catalytic mechanisms of Pt and Pd in the cracking of a surrogate
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Direct numerical simulation of dispersion and mixing in gas–liquid Dean-Taylor flow with influence of a 90° bend Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Otto Mierka, Raphael Münster, Julia Surkamp, Stefan Turek, Norbert Kockmann
Gas-liquid capillary flow finds widespread applications in reaction engineering, owing to its ability to facilitate precise control and efficient mixing. Incorporating compact and regular design with Coiled Flow Inverter (CFI) enhances process efficiency due to improved mixing as well as heat and mass transfer leading to a narrow residence time distribution. The impact of Dean and Taylor flow phenomena
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Photoresponsive microfluidic three-phase emulsions for tandem reactions Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-09-01 Xue-hui Ge, Xu Li, Li-lin Li, Jie Chen, Yu-lai Zhao
The long-term objective of tandem reaction is to investigate ‘intelligent’ tandem reaction systems akin to living cells. Here we’ve prepared an ‘intelligent’ droplet microreactor for the tandem reaction using droplet microfluidic technology constructing a photoresponsive microfluidic tandem reaction system. The method leverages a three-phase emulsion’s ‘two membranes and three phases’ structure to
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Numerical study of bischofite precursor droplet evaporation and thermal decomposition for spray pyrolysis systems Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-31 Hanlu Xu, Daokuan Cheng, Liang Zhao, Hui Dong, Bowei Liu
Understanding the evaporation and decomposition process of bischofite precursor droplets in a pyrolysis furnace is the prerequisite for designing an efficient spray bischofite treatment facility. However, current research lacks guidance on this behavior. Here, it provided a new theoretical basis for understanding evaporation characteristics and decomposition behavior by introducing the Abramzon-Sirignano
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An experimental investigation on role of turbulence modulation induced by thread structure in coaxial air blast atomization of a surfactant-laden jet Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-31 Yufan Wang, Yiting Wang, Hui Zhao, Weifeng Li, Haifeng Liu
This study aims to utilize the high-speed flow visualization and droplet size analysis technology to experimentally investigate the effects of surfactant concentration and thread induced turbulence modulation on the coaxial jet atomization characteristics. After adding turbulence modulation, a larger initial amplitude appeared on the jet surface, which is the reason for the reduction in breakup length
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Modelling of the effects of driving signal parameters on the droplet formation dynamics in piezoelectric inkjet Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-31 Chao Sui, Wenchao Zhou
Piezoelectric inkjet technology has been widely adopted in various industrial applications due to its versatility and compatibility with a wide range of ink chemistries. The driving signal, pivotal in activating the piezoelectric element to expel droplets, significantly influences droplet formation dynamics. Parameters such as droplet size, velocity, breakup time, and the occurrence of satellite droplets
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Process-driven solvent screening for efficient extractive distillation using interpolative rational functions Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-31 Sahil Sethi, Xiang Zhang, Kai Sundmacher
When designing extractive distillation processes, using selectivity and capacity at infinite dilution alone is hard to identify the real optimal solvent with minimal process cost. To overcome this problem, a new process-driven solvent screening approach is developed. As simple and reliable surrogate models, rational functions (algebraic fractions such that the numerator and the denominator are polynomials)
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Enhancing lithium-storage properties through amino functionalization in two-dimensional lamellar carbon-supported mesoporous SiO2 nanospheres Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-31 Songyuan Sun, Guoqiang Qin, Kaihan Hu, Huigui Wu, Dongmei Liu, Tao Yang, Jingbo Chen, Xiangming He
Currently, common two-dimensional (2D) carbon materials composited with Si-based materials as anode for lithium-ion batteries exhibit excellent electrochemical properties. In this study, we presented a one-step synthesis of amino-functionalized mesoporous silica (SiO) nanospheres through self-assembly. Morphology modulation and amino group grafting were performed simultaneously without secondary modification
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A robust and efficient solution for COSMO-based activity coefficient models Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Wei Yan
COSMO-based activity coefficient models, such as COSMO-RS and COSMO-SAC, offer a powerful tool that bridges quantum chemical calculations with macroscopic phase equilibrium calculations. These models utilize a group contribution methodology similar to UNIFAC but require an expensive numerical solution of the self-consistency equation for interactions among all surface segments, representing a primary
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CO2 methanation on Ni/Y2O3 Catalysts: The effects of preparation procedure and cerium oxide promotion Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Nikita V. Makolkin, Alexey P. Suknev, Ekaterina M. Sadovskaya, Dmitriy A. Yatsenko, Pavel S. Ruvinskiy, Maxim A. Panafidin, Vladimir S. Derevschikov
Present paper reports on the CO methanation (CME) performance of novel Ni catalysts supported on yttria, ceria, and ceria-doped yttria carriers. Catalysts were synthesized using incipient wetness impregnation and precursor nitrate co-decomposition. These systems outperformed on a mass-specific basis an industrial Ni/alumina benchmark catalyst. In addition, this work examines in details the impact of
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Effects of the boundary conditions at the gas-liquid interface on single hydrogen bubble growth in alkaline water electrolysis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 F. Khalighi, A.W. Vreman, Y. Tang, N.G. Deen
Alkaline water electrolysis is important for green hydrogen production. We simulate the growth of a single hydrogen bubble on a cathode in a 30 wt% KOH solution in a narrow channel. We develop and use a sharp interface method to solve the Navier-Stokes equations, the species transport equations, and the potential equation for a tertiary current distribution. To investigate the role of the mobility
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Robust batch-to-batch optimization with global sensitivity analysis for microbial fermentation processes under model-plant mismatch Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Quan Li, Haiying Wan, Zhonggai Zhao, Fei Liu
This paper studies the optimization of product yield for the microbial fermentation process in the presence of model-plant mismatch. The typical “two-step” optimization method involves modifying the model by adjusting its parameters and subsequently utilizing the updated model to optimize product output. However, due to estimability and overfitting problems, it is often impractical to update all available
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Numerical simulation of jet break-up in the second-wind induced regime using the local front reconstruction method Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 C. García Llamas, K.A. Buist, J.A.M. Kuipers, M.W. Baltussen
In the second wind-induced regime, the jet deformations are influenced by aerodynamic instabilities acting on the jet surface. In addition, velocity relaxation in the liquid is an important mechanism with a strong influence on the violent break-up of laminar jets (i.e., the bursting). The exact interplay between the aerodynamic forces and the velocity profile relaxation is insufficiently described
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An inertial number regulated constitutive model for the gas-fluidization of binary mixtures across dilute and dense regimes Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Junnan Zhao, Niannian Liu, Tianyu Wang, Guodong Liu
In this study, a constitutive model that is applicable to both dilute and dense regimes for simulating gas-particle flows with polydisperse particles is proposed. In dilute regime, solid stress is closed by kinetic theory of granular flow (KTGF). In dense regime, solid stress is closed by the η(I) rheology. The transition from dilute to dense regimes is realized smoothly by the dynamic blending function
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Sulfur defect engineering boosted nitrogen activation over FeS2 for efficient electrosynthesis of ammonia Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Jiawei Lin, Xiaoyun Lin, Suwei Lu, Wanru Liao, Tingting Qi, Shijing Liang, Zhi-Jian Zhao, Lilong Jiang
Electrocatalytic nitrogen (N) reduction to ammonia (NH) reaction (eNRR) supplies a promising alternative to the Haber-Bosch technology. However, the dissociation of NN bond hinders its development. Herein, sulfur vacancies are introduced into FeS for promoting N activation and thus stimulating the eNRR progress. Experimental investigations and density functional theory (DFT) calculations reveal that
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Regulating the electronic state of Pd nanoclusters and Lewis acid density by the carbon doping for synergistically enhancing phenol hydrogenation in green solvent Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-30 Jianguo Wu, Xin Li, Kun Fu, Dong Cao, Daojian Cheng
Pd-based catalysts have been widely applied in selective hydrogenation of phenol. However, avoiding excessive hydrogenation of C=O functional groups is still challenging. Here, we synthesized Pd nanoclusters supported by N-doped C-AlO (Pd/CN-AlO) catalyst for phenol hydrogenation. Remarkably, the cyclohexanone yield shows a volcano trend with the doping of carbon content, where Pd/CN-AlO with carbon
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Engineering the electronic structure of Pt for selective hydrogenation of vanillin to vanillyl alcohol and p-cresol Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-29 Zijiang Zhao, Songtao Huang, Guanglu Dong, Yi Chen, Mingxuan Wang, Molin Xia, Xin Song, Xiaonian Li, Zhongzhe Wei, Jianguo Wang
The hydrogenation of vanillin stands as a pivotal platform reaction within biomass conversion processes, presenting a significant challenge in achieving controlled synthesis of different products. Here, we proffer different methodology for elaborately designing the electronic structure of Pt via regulating the strong metal-support interactions (SMSI) between Pt and MoTiC, thereby facilitating the targeted
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Rational combination of Inverted-Pyramid structured Nickel-based Prussian blue with porous 3D carbon as high-performance sodium-ion batteries cathode Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Tiefeng Yuan, Xin Gao, Shifei Kang, Lifeng Cui
Metal based Prussian blue composite materials with heterogeneous structures possess substantial potential for enhancing both ionic and charge transfer processes, ultimately expediting electrochemical reaction kinetics for various battery devices. However, the limited bonding between carbon materials and Prussian blue analogues (PBAs) and the uncontrolled nucleation rate of metal component resulted
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Novel spherical and homogeneous Alstonia Scholaris silver nanoparticles for dual applications: Detection of ultra-trace amounts of Cr(III) ions and MB discoloration sustained by 3-input AND gate Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Kritika S. Sharma, Kajal Panchal, Kaushalya Bhakar, Dinesh Kumar
This study unveils an effective method for detecting Cr(III) and MB dye discoloration using biosynthesized silver nanoparticles obtained from leaves of Alstonia Scholaris (AS-AgNPs). HR-TEM images showed that the mean diameter of AS-AgNPs increased from 14.68 to 37.05 nm after the interaction with Cr(III) ions. The AS-AgNPs show an impressive detection limit of 2.1 nM for Cr(III) and demonstrate high
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Simulation of two-phase flow in network mixers using periodic boundary conditions Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Isabel S. Fernandes, Madalena M. Dias, José Carlos B. Lopes, Ricardo J. Santos
NETmix is a network mixer comprising mixing chambers interconnected by channels. Recently, a reduced geometry CFD model, the LoopNUB, was introduced for simulating single-phase flow with heat transfer in NETmix by imposing periodic conditions around the four unit cells of the network. This work proposes using LoopNUB, reducing the simulation domain by 2.3 compared to the geometry (ExtendedNUB) previously
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Forecasting methanol-to-olefins product yields based on Relevance Vector Machine with hybrid kernel and rolling-windows Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Wenyang Wang, Nan He, Jie Liu, Muxin Chen, Jibin Zhou, Tao Zhang, Mao Ye, Zhongmin Liu
Light olefins (ethylene and propylene) have become prominent in chemical industries. Forecasting of the yields of light olefins plays a crucial role in monitoring and optimizing the Methanol-to-olefins (MTO) process. In this work, we introduce an approach for forecasting the yields of ethylene and propylene in the MTO process with the Relevance Vector Machine (RVM) model, which is uniquely enhanced
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High-entropy Na4Fe2.65(NiCrMgCoMn)0.027(PO4)2P2O7 cathode for high-rate sodium-ion batteries Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Yi Qiu, Qinhao Shi, Xuan Yu, Yiming Liu, Yang Liu, Wuliang Feng, Jing Wang, Yufeng Zhao
NaFe(PO)PO (NFPP) cathodes have received significant attention due to the promising theoretical capacity, high average working voltage, and low volume change, but usually suffer from poor rate performance and cycling stability due to their inferior electronic conductivity. Herein, we report a new high-entropy NaFe(NiCrMgCoMn)(PO)PO (NFPPHE) as outstanding cathode materials for sodium-ion batteries
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SnS/C nanostructures endowed by low-temperature in-situ carbothermal reduction of sustainable lignin for stable lithium- and sodium-ion storage Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Jinxiang Song, Xihong Zu, Wenbin Jian, Yiqiang Sun, Wenli Zhang, Xueqing Qiu
SnS emerges as a promising anode candidate for high-energy–density lithium/sodium-ion batteries, attributed to its substantial theoretical capacity of 1022 mAh/g. However, its practical application faces challenges stemming from intrinsic low conductivity and substantial volume variation during lithium/sodium intercalation and deintercalation processes. To address these limitations, we present a cost-effective
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Unraveling the transition of ZIF-67-on-ZIF-8 core–shell structured dodecahedron formed by an oriented attachment mechanism from type II to step-scheme for enhanced photocatalytic degradation of oxytetracycline hydrochloride Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Di Li, Chunyan Gao, Yuan Zhang, Qi Wen, Fang Song, Jun Zhou
A composite photocatalyst comprising ZIF-67 and ZIF-8 was synthesized using a hydrothermal method. The process entailed the crystallization of ZIF-67 on the ZIF-8 dodecahedron backbone, eschewing the utilization of ligands. The photocatalytic efficiency of the composite ZIF-67-on-ZIF-8 was evaluated through the degradation of oxytetracycline hydrochloride (OTC) under visible and UV light. The results
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Dielectric barrier discharge plasma for chlorobenzene removal: Performance optimization, process modeling, and toxicity evaluation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-28 Miaomiao Qu, Zhirong Sun, Zhuowei Cheng, Jingkai Zhao, Jianming Yu, Renlei Zhou, Juping You, Wenjun Wang, Jianmeng Chen
Bio-purification has been recognized as an effective method of removal of volatile organic pollutants (VOCs), yet exist a technical bottleneck of low removal efficiency in the treatment of high toxicity and low water-soluble VOCs, especially chlorobenzene (CB). Herein, dielectric barrier discharge (DBD) technology was used as a pre-treatment technology, and the effect of process parameters (specific
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Corrigendum to “Numerical simulation study of the influence of stirred vessel structure on particle suspension characteristics in dilute solutions” [Chem. Eng. Sci. 300 (2024) 120587] Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-27 Jun Yao, Xiaodong Wang
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Modeling and analysis of polypropylene copolymer properties and pressure stability for integrated tubular loop reactor and MZCR Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-25 Ya-Nan Yang, Jian-Peng Han, Yan-Peng Ma, Li-Tao Zhu, Yin-Ning Zhou, Zheng-Hong Luo
In the context of the emerging multizone circulating reactor (MZCR) operating with gas–solid phases, maintaining pressure balance is crucial for both reactor stability and achieving intended product quality. In this study, the method of moments, reactor model and pressure balance model are coupled to model and analyze an entire process flow for propylene (co)polymerization, which integrates a pre-polymerization
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Investigation of Third-Grade fluid flow in an inclined Microchannel: Utilizing the Hermite wavelet technique for second law analysis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-25 K.J. Gowtham, B.J. Gireesha, C.G. Pavithra
Microfluidics serves as an interdisciplinary bridge between thermal and engineering fields, offering flexible solutions for addressing heat transport obstacles across diverse sectors. This study explores entropy production in the flow of a third-grade fluid through an inclined microchannel, considering radiation and convective heating effects. The analysis includes various factors such as viscous dissipation
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Water sorption behavior of poly(norbornene)-based anion exchange polyelectrolytes: Experiments and simulation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-24 Wanting Chen, Ye Hu, Bo Pang, Ning Wang, Dingyuan Zhang, Xuemei Wu, Gaohong He
Poly(norbornene)s (PNBs) are great potential candidates for anion exchange polyelectrolytes (AEPs), however, PNBs-based AEPs usually suffer from excessive water sorption. Herein, the underlying mechanism behind high water sorption was proposed by using the quaternized PNBs as a model AEP. With a moderate ionic content of 2.15 mmol/g, the hydrogenated AEP has a high water uptake of 253 % at 25 °C, which
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Effect of ultrasonic frequency on mass transfer of acoustic cavitation bubble Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-24 Takuya Yamamoto
Mass transfer of acoustic cavitation bubble is numerically investigated focusing on ultrasonic frequency. In the present simulation, transport of chemical specie from an acoustic cavitation bubble after rapid bubble compression is modeled. The simulation results indicate that the bubble oscillation is more nonlinear, and the oscillation amplitude becomes larger with sound pressure amplitude, ultrasonic
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Renewable oleyl based surfactants for application in liquid explosive high internal phase emulsions Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-23 Ryan N. Robson, Jackson E. Moore, Graeme R. Pearson, Rico F. Tabor, Kellie L. Tuck
A series of sustainable surfactants derived from oleic acid have been synthesized and tested for their ability to form high internal phase emulsions (HIPEs) for liquid explosives. Two surfactants have been highlighted for their ability to form stable ‘double salt’ (ammonium and calcium nitrate) emulsions. These stabilizers can be prepared at kilogram scale in either one or two steps from commercially
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The interactions of protein-calcium oxalate in crystallization process Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-23 Yizhen Yan, Ella Owen, Zhichun Lin, Xiangyang Zhang, Weikang Yuan, Huaiyu Yang
Understanding the pathogenic crystallization of calcium oxalate (CaOx), a major constituent of kidney stones, is crucial in developing effective treatment strategies. In this work, the interactions between lysozyme and CaOx during crystallization have been investigated. Further investigations into the crystal morphology, size, quantity, and nucleation time of the lysozyme have been designed. The results