-
Macroporous cellulose microspheres with high specific surface area via semi-dissolved chitosan templating for protein separation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-14 Shasha Li, Liangzhi Qiao, Jiahong Hu, Jiawei Zhang, Zhangyong Tang, Kaifeng Du
The conflict between macroporous structure and high specific surface area strongly limited the dynamic adsorption performance of chromatographic media. Here, macroporous and high-specific-surface-area cellulose microspheres (PCMs) are prepared by using semi-dissolved chitosan as a dual-functional template and subsequently functionalized with diethylaminoethyl (DEAE) as anion exchangers for protein
-
Unveiling the enhanced catalytic performance of low-Si/Al-ratio beta-zeolite on C4 alkylation combing with experiments and molecular simulations Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-14 Bihong Li, Ming Wen, Yijie Ding, Weizhong Zheng, Weizhen Sun, Ling Zhao
The acidity and pore structure of zeolite catalysts play a crucial role in the selectivity and stability of C4 alkylation due to the synergistic effect of reaction activity and diffusion. Herein, the effect of three acidic beta zeolites with different Si/Al ratios on adsorption, diffusion, and catalytic performance was studied using experiments and molecular simulations. The beta zeolite with the lower
-
Chemical bond dissociation insights into organic macerals pyrolysis of Qinghua bituminous coal: Vitrinite vs inertinite Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-14 Shu Yan, Ning Mao, Meilin Zhu, Na Li, Weiwei Yan, Binyan He, Jingpei Cao, Yuhua Wu, Jianbo Wu, Hui Zhang, Hongcun Bai
Coal pyrolysis essentially involves the decomposition chemical reaction of organic matters in coal under the drive of thermal fields. This heavily depends on the directed dissociation of different types of chemical bonds in coal macrostructures. The mechanism of temperature field regulation of various chemical bond dissociation during coal pyrolysis has not been obtained. The quantitative and intuitive
-
Corrigendum to “A revisit from CVD kinetics to CVD reactor: Investigating uniform growth mechanism of polysilicon in a reduction furnace” [Chem. Eng. Sci. 295 (2024) 120162] Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-14 Wei Si, Ning Wang, Yuan Zong, Gance Dai, Fanzheng Meng, Zuodong Yang, Ling Zhao, Zhong Xin, Guangjing Jiang
-
Amine-impregnated as-synthesized silicas for CO2 capture: Experimental study and mechanism analysis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-10 Wenxing Ye, Yizhen Tang, Xiaoru Liang, Qingyuan Luo, Weihai Liang, Chao Chen, Ke Zhang
Porous silicas have been extensively investigated as amine carriers for the production of CO adsorbents, while few studies demonstrated that as-synthesized silicas (without template removal) can also serve as good amine carriers for efficient CO capture. This raises a fundamental question of whether the time-consuming and energy-intensive process of removing the template from as-synthesized silicas
-
Optimization of ammonia production unit using polymeric membrane: Re-design of ammonia synthesis reactor feeding strategy and methane removal Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-10 Kiarash Bastani, Seyed Heydar Rajaee Shooshtari, Diako Lotfi Moghaddam
The optimization of an industrial-scale ammonia production reactor is studied in the present work by re-designing the ammonia synthesis reactor and using a membrane. After simultaneous modeling and simulation of the ammonia synthesis reactor and the membrane unit, the maximization of ammonia production rate was investigated. The simulation results for a single pass through the reactor showed that removing
-
Aging mechanisms and kinetics of bis(2,2 dinitropropyl) formal facilitated by transition state bifurcation and HONO catalysis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-10 Chunfang Zhang, Ziyang Liu, Wei Zhang, Qian Han, Huikun Zhang, Jiangliu Huang, Chengli Mao, Pengfei Lu, Jun Chen
Serving as energetic plasticizer, revealing the aging mechanisms and kinetics of bis(2,2-dinitropropyl) formal is helpful to remove the safety hazards. Here, based on the DFT barrier of methylene-H abstraction by nitro group (HONO elimination) and the continuous reaction model, an experimentally comparable half-life of BDNPF is reported by transition state theory simulation. Rather than the HONO elimination-addition
-
Effect of high solids loading on gas–liquid mass transfer in an oscillatory flow reactor for process intensification Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-10 F. Almeida, F. Castro, J.A. Teixeira, F. Rocha, A. Ferreira
A wide range of chemical processes involves three phases, where common systems have inefficient mixing and mass transfer is limited. This study uses the oscillatory flow reactor with smooth periodic constrictions (OFR-SPC) according to the patent EP3057694 (B1) to evaluate its potential on O mass transfer at high solids loading (10–50 % (v/v)). For that, the effect of solids (EPS, PVC) properties (concentration
-
Surface activity, wettability and foam properties of quaternary ammonium surfactants with C-F/Si-H double hydrophobic backbone Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-09 Mengyuan Peng, Hecheng Zhu, Min Sha, Ding Zhang, Biao Jiang
This paper reported the synthesis of a novel quaternary surfactant (PFAS-Si) containing the C-F/Si-H double hydrophobic skeleton and the surface properties of its aqueous solution, which were investigated in comparison with those of the aqueous solutions of the fluorosurfactant (PFAS-IEt) and silicone surfactant (TMSAC) with similar hydrophobic chain structures. The critical micelle concentration (CMC)
-
Effects of separation sequences on the reactive distillation coupled with extractive distillation under different pressures Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Wenxin Wang, Qiyan Yang, Hongbo Xu, Yumeng Wang, Haixia Li, Zhaoyou Zhu, Xin Li, Yinglong Wang, Guoxuan Li, Peizhe Cui
Reaction and separation of complex azeotropic systems in reactive distillation processes are difficult to optimize simultaneously, which severely hinders the economic performance of the process. This study focused on the nonlinear relationship between product separation sequence and reaction evaluation indexes (yield, productivity and selectivity) under different pressures. Based on thermodynamic methods
-
Three-dimensional numerical study on finned reactor configurations for ammonia thermochemical sorption energy storage Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 W.Y. Zhang, Y. Ji, Y.B. Fan, A. Mehari, N. Gao, X.J. Zhang, L. Jiang
Thermal energy storage is gaining attention due to the rapid development of renewable energy. Among various systems, ammonia-based sorption energy storage offers high heat storage density and low heat loss, promising a great potential. However, the poor thermal conductivity of metal chloride-NH reactors poses significant challenges, necessitating the optimization of reactor design to improve heat transfer
-
Investigation on thermochemical heat charging and discharging behavior of Ca(OH)2/CaO in a fixed bed reactor Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Wei Li, Zhe Ma, Yajun Deng, Min Zeng, Xiaoyuan Wang
Thermochemical heat storage (TCHS) technology plays a crucial role in the energy system, essential for maintaining the balance between energy supply and demand. The Ca(OH)/CaO system holds significant promise for TCHS thanks to its high energy storage density, cost-effectiveness, and minimal heat loss. However, further research is required to elucidate the coupling mechanisms of the various physicochemical
-
Nox removal from Small-Scale biomass combustion in DC Corona: Influence of discharge polarity on plasma chemical kinetics Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Oleksandr Molchanov, Kamil Krpec, Jiří Horák
Direct current corona discharge was investigated to reduce nitrogen oxide (NOx) emissions from a 15-kW small-scale biomass boiler. The electrostatic precipitator was designed and operated under different regimes with both positive and negative polarities. A reduction in NOx concentration from 200 mg/m to 44/46 mg/m for positive/negative polarities was achieved, corresponding to a NOx removal efficiency
-
Clathrate hydrate formation in the presence of sodium lignin sulfonate Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Hamidreza Soltani Panah, Dong Hwi Jeong
In this communication, the prediction of gas hydrate formation conditions in the presence of sodium lignin sulfonate is predicted using two thermodynamic models. The first model employs the Peng-Robinson equation of state for the vapor phase, the UNIQUAC model for the activity coefficient of water, and Henry’s law constants for predicting gas solubility. In this model, sodium lignin sulfonate is treated
-
Prediction of space heating and formaldehyde degradation behaviors for the sorption heat storage-photocatalysis combined solar envelope Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Wei Li, Yajun Deng, Min Zeng
This article introduces a solar building envelope that integrates salt hydrate-based sorption thermochemical energy storage and photocatalysis to provide a dual functionality of space heating and formaldehyde degradation. The system’s heat output and air purification effectiveness under dynamic exterior conditions are numerically investigated based on the developed multi-physics coupling model. Numerical
-
Erosive wear and particle attrition in multi-stage solar particle receivers and screw conveyors: A CFD-DEM approach with machine learning and artificial neural networks Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-08 Sahan Trushad Wickramasooriya Kuruneru, Jin-Soo Kim
A coupled finite volume and discrete element method (CFD-DEM) numerical model is developed to unravel the fundamental mechanisms of granular transport, surface erosive wear and particle attrition in multistage solar particle receivers (MSPR) and screw conveyors (SC). Additionally, various regression-based supervised machine learning (ML) and artificial neural networks (ANN) are trained and optimized
-
Polydopamine/copper nanoparticles synergistically modified carbon foam/octadecanol composite phase change materials for photothermal energy conversion and storage Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-07 Shu-Yao Li, Ting Yan, Ying-Jie Huo, Wei-Guo Pan
Latent heat storage provides an efficient pathway to address the intermittent energy supply of solar irradiation as an energy source. Conventional organic phase change materials (PCMs) for latent heat storage possess the advantage of the high latent heat, but suffer from the poor sunlight absorption capacity and low thermal conductivity. Carbon foam (CF) has excellent sunlight absorption and superior
-
Particle size distribution degradation model for PEM fuel cell Pt/C catalyst based on population balance equation Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-07 Yujie Ding, Zhao Fang, Yan Yuan, Miao Tian, Juan Yu, Linbo Li
Electrochemically active surface area (ECSA) loss is the main cause of proton exchange membrane fuel cell performance degradation. It involves interactions between kinetics of Pt particle size distribution (PSD) and several degradation mechanisms, including particle dissolution, redeposition, coagulation and detachment from carbon support. A population balance equation was established to relate the
-
Droplet dynamics in a constricted microchannel Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-06 Aditya Singla, Bakhshi Mehul, Bahni Ray
Pressure-driven droplet flows through a straight channel are mainly governed by viscous and interfacial forces. The droplet either attains a steady shape, undergoes breakup or fragments into smaller droplets over time. Previous studies have shown that the evolution of droplet depends on various physical parameters including capillary number, viscosity ratio and drop size. In this study, we show that
-
Modulation of slug flow characteristics observed in three-phase solid-liquid-gas flow measurements Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-05 Stella Cavalli, Rafael F. Alves, Carlos L. Bassani, Moisés A. Marcelino Neto, Amadeu K. Sum, Rigoberto E.M. Morales
The formation and agglomeration of gas hydrates represent a critical issue in flow assurance. This research aims to evaluate the transport and impact of particles on the slug flow pattern. Experimental investigations were conducted using inert polyethylene particles, mimicking gas hydrates, with four different particle sizes (100 µm, 200 µm, 300 µm and 400 µm) and three volumetric concentrations (1 %
-
Learnings from up-scaling CO2 capture: Challenges and experiences with pilot work Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-05 Sai Hema Bhavya Vinjarapu, Isaac Appelquist Løge, Randi Neerup, Anders Hellerup Larsen, Valdemar Emil Rasmussen, Jens Kristian Jørsboe, Sebastian Nis Bay Villadsen, Søren Jensen, Jakob Lindkvist Karlsson, Jannik Kappel, Henrik Lassen, Peter Blinksbjerg, Nicolas von Solms, Philip Loldrup Fosbøl
Large-scale reduction of greenhouse gasses is necessary to abate the climate crisis, for which technological development will pave the way. Advancing research from academia to industry is crucial for technological progress. Pilot scale studies are the intermediate step from bench to industry. New challenges arise during technology upscaling, many of which have not been previously described in the literature
-
Optimization and safety analysis for CO oxidative coupling reactor with co-current thermal management Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-05 Zi-Yi Chi, Cheng-Wei Liu, Xue-Gang Li, Wen-De Xiao
The CO oxidative coupling with methyl nitrite (MN) to dimethyl oxalate (DMO) in syngas-based ethylene glycol (EG) process faces challenges in low conversion and capacity per unit. In this work, by using a rigorous reactor model and NSGA-II algorithm, Pareto solutions balancing production capacity and safety were obtained to compare thermal control schemes. Under the specified domain, the optimized
-
A comprehensive fault detection and diagnosis method for chemical processes Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-05 Silin Rao, Jingtao Wang
Deep learning methods based on supervised learning have various applications in chemical process fault detection and diagnosis (FDD). However, these methods as black boxes are unable to provide guidance for process recovery, and the labels and fault samples available in actual chemical processes are insufficient for ideal supervised learning. In this study, eMixDTFCN containing FDD backbone network
-
Modeling of dynamic bubble deformation and breakup in T-junction channel flow Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-03 Erik Frense, Frank Rüdiger, Jochen Fröhlich
Bubble deformation and breakup due to strain-rate-induced stress is investigated for a laminar flow configuration. The bubble shape is assumed to be a prolate ellipsoid. A new model for bubble deformation under dynamic load is introduced in the form of an ordinary differential equation for the deformation energy. Breakup is identified with a critical value of the deformation. As an application case
-
Regulation of the size and flow pattern of yield stress droplets in flow-focused microchannels by orifice constraints Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-03 Lian Duan, Wenjun Yuan, Fei Chen
Although droplet microfluidics have attracted increasing research interest, the regulation of complex polymeric droplets remains incomplete in chemical industry. In this study, we investigate the formation of yield stress droplets in flow-focused microchannels with orifice constraints by means of numerical simulations using a volume-of-fluid method coupled with an adaptive mesh refinement technique
-
Effect of physicochemical properties on critical sinking and attachment of respirable coal mine dust impacting on a water surface Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-02 Shihua Han, Mohammad Rezaee, Pedram Roghanchi
Respirable coal mine dust (RCMD) inhalation is identified as the main cause of the resurgence of coal worker’s pneumoconiosis (CWP) since the mid-1990s. At present, the predominant dust control technology is the water spray system. However, in practice, the capture efficiency of RCMD by this technology is relatively low. To understand the capturing mechanism and develop improvement strategies, this
-
Experimental investigation and CFD study of direct reduction of iron ore in the conical fluidized bed Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-02 Zheng Zou, Xu Zhang, Dong Yan, Ji Xu, Junwu Wang, Qingshan Zhu, Hongzhong Li
The reduction behavior of iron ore is the fundamental process in ferrous metallurgy. Considering the gas–solid interface-structure relationship, heterogeneous transfer-reaction behavior, and multiple reaction kinetics, this work provides an effective analytical tool to investigate the fluidized reduction of iron ore. The conical fluidized bed is numerically examined to be capable of preventing de-fluidization
-
A novel intermediate heat exchange intensified extractive pressure-swing distillation process for efficiently separating n-hexane-tetrahydrofuran-ethanol Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-02 Yumeng Wang, Hongbo Xu, Qiyan Yang, Wenxin Wang, Haixia Li, Yinglong Wang, Zhaoyou Zhu, Xin Li, Xudong Song, Peizhe Cui
The new intensified strategy can be used in special distillation processes to achieve energy savings. Through analyzing the influence of different extractants and pressure on the separation performance of n-hexane-tetrahydrofuran-ethanol. system, extractive pressure-swing distillation process (EPSD) using dimethyl sulfoxide as extractant was proposed. Multi-objective optimization was performed to definite
-
Numerical simulation study of the influence of stirred vessel structure on particle suspension characteristics in dilute solutions Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-08-02 Jun Yao, Xiaodong Wang
The Euler-Euler/RANS approach is used to simulate the particle suspension in solid–liquid stirred vessels, with experimental validation conducted through the Electrical Sensing Zone Method (ESZ). An innovative evaluation method is introduced to quantify the critical impeller speed required for particles to achieve a specific uniform suspension state in dilute solutions. The impact of different vessel
-
Artificial neural network aided unstable combustion state prediction and dominant chemical kinetic analysis Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Yueqiang Wang, Shengyao Liang, Zhi-Qin John Xu, Tianhan Zhang, Lin Ji
An ANN model was designed to predict unstable states in MILD combustion systems out of six kinds of input factors. The effectiveness of the established ANN model was validated, demonstrating accurate predictions for the imbalanced classification problem in systems described by both GRI3.0 and POLIMI2003 mechanisms. The predictions in high-dimensional parameter spaces revealed that unstable states are
-
Pyrolysis conversion of multi-layer packaging waste under a CO2 atmosphere: Thermo-kinetic study, evolved products analysis and artificial neural networks modeling Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Binhui Wang, Zhitong Yao, Sachin Kumar, Mohammed Salama Abdelhady Mohamed, Ahmed Mohamed Abdel Sattar, Nuria Ortuño, Xiaobo Wang, Wei Qi
Packaging waste such as beverage carton forms a significant part of municipal solid waste and its pyrolysis behavior, kinetics, and thermodynamics were studied. A four-stage decomposition process was revealed: dehydration below 200 ℃, paperboard degradation at 200–400 ℃, polyethylene devolatilization at 400–550 ℃, and inorganic decomposition at 550–900 ℃. The evolved products included furans and acetic
-
Pyrolysis-gasification conversion of waste pharmaceutical blisters: Thermo-kinetic and thermodynamic study, fuel gas analysis and machine learning modeling Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Zhitong Yao, Jiayao Tong, Jingjing Jiang, Ahmed Mohamed Abdel Sattar, Jean Constantino Gomes da Silva, Sachin Kumar, Xiaobo Wang, Mohamed Salama Abd-Elhady, Jie Liu, Meiqing Jin, Obid Tursunov, Wei Qi
It delved into the pyrolysis-gasification behavior of waste pharmaceutical blisters (WPBs), exploring both kinetics and thermodynamics, and employing machine learning modeling. The decomposition of WPBs occurred in three stages, with temperature intervals of 140–350, 350–500, and 500–900 °C, respectively. Cyclization/aromatization reactions were hindered, as indicated by mass spectrometric analysis
-
Optimization of exergy destruction minimization in moving bed heat exchanger with airflow-assisted cooling Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Shengkai Tao, Qingbo Yu, Wenjun Duan, Tianyu Kang, Zhongyuan Liu
Introducing cooling airflow is an effective method for achieving the localized cooling rate required during waste heat recovery of blast furnace slag. However, the associated parasitic loads must be considered. This study investigates moving bed heat exchanger with airflow-assisted cooling from an exergy perspective. The effects of the granular side Peclet number, airflow side Reynolds number, and
-
Amphiphilic super-macroporous cryogel particles for the high-efficiency separation of bio-butanol using a fixed-bed method Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Chunjie Liu, Hua Huang, Haiyan Zhang, Liang Chen
Bio-butanol as a renewable energy can be produced through biomass fermentation. Among these, the adsorption-based technique is the most energy-efficient. However, the adsorption of small amounts of butanol from the aqueous phase remains a challenge. In this work, poly (methyl methacrylate)-based (PMMA) cryogel particles with tunable polarity and a super-macroporous structure were prepared by combining
-
Scalable droplet generator design using parallel-arranged capillaries with axial misalignment Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Linjin Lou, Zhuoqin Fan, Yanjiao Xu, Haomiao Zhang, Jingdai Wang, Yongrong Yang
We present a scalable droplet generator with capillaries embedded in a microchannel, assembled with 3D printed T-connector and fittings. We first analyze the influences of geometric and operating parameters on droplet characteristics using a high-speed camera in a single-capillary device. We then scale up the device by parallel arranging three capillaries with axial misalignment to mitigate the interaction
-
Corrigendum to ‘Removal of Cd(II) and Pb(II) from synthetic wastewater using Rosa damascena waste as a biosorbent: An insight into adsorption mechanisms, kinetics, and thermodynamic studies’ [Chem. Eng. Sci. 280 (2023) 119072] Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Fatima Batool, Ayesha Mohyuddin, Adnan Amjad, Abrar ul Hassan, Sohail Nadeem, Mohsin Javed, Mohd Hafiz Dzarfan Othman, Kit Wayne Chew, Abdul Rauf, Tonni Agustiono Kurniawan
-
Graph transformer based transfer learning for aqueous pKa prediction of organic small molecules Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-31 Yuxin Qiu, Jiahui Chen, Kunchi Xie, Ruofan Gu, Zhiwen Qi, Zhen Song
The acid-base dissociation constant (p) is an essential physicochemical parameter that indicates the extent of proton dissociation. However, accurately predicting p values is still challenging due to limited data availability for organic small molecules in aqueous solutions. In this work, we propose an open-source p prediction tool based on Graph Transformer, which combines the graph neural network
-
Integrating knowledge-guided symbolic regression and model-based design of experiments to automate process flow diagram development Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-30 Alexander W. Rogers, Amanda Lane, Cesar Mendoza, Simon Watson, Adam Kowalski, Philip Martin, Dongda Zhang
New products must be formulated rapidly to succeed in the global formulated product market; however, key product indicators (KPIs) can be complex, poorly understood functions of the chemical composition and processing history. Consequently, scale-up must currently undergo expensive trial-and-error campaigns. To accelerate process flow diagram (PFD) optimisation and knowledge discovery, this work proposed
-
Hybrid modeling for improved extrapolation and transfer learning in the chemical processing industry Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-30 Joel Sansana, Ricardo Rendall, Ivan Castillo, Leo Chiang, Marco S. Reis
In the Chemical Processing Industry, shifts in market demand often require the implementation of new operational modes that balance economic advantages with the need to meet quality and sustainability targets. Hybrid modeling can support these process changes by combining physics-based and data-driven modeling principles to improve prediction accuracy and interpretation. In this work, the use of hybrid
-
Sequential optimal experimental design for vapor-liquid equilibrium modeling Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-30 Martin Bubel, Jochen Schmid, Volodymyr Kozachynskyi, Erik Esche, Michael Bortz
We propose a general methodology of sequential locally optimal design of experiments for explicit or implicit nonlinear models, as they abound in chemical engineering and, in particular, in vapor-liquid equilibrium modeling. As a sequential design method, our method iteratively alternates between performing experiments, updating parameter estimates, and computing new experiments. Specifically, our
-
PCN-222/H3PW12O40/graphene oxide@cotton cloth with improved photocatalytic/photothermal properties for water decontamination Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-30 Yiting Lv, Kaiwen Huang, Meng Yuan, Jinjuan Xue, Mingxin Wang
In this study, a novel visible-light-driven PCN-222/HPWO/graphene oxide@cotton cloth (PCN-222/HPW/GO@Cot) photocatalytic platform was developed for efficient water sterilization and purification. PCN-222/HPW/GO ternary photocatalyst was prepared via one-pot solvothermal method, and anchored onto cotton cloth though catechol-amine reaction. By introducing HPW as the quasi-semiconductor co-catalyst and
-
Modeling reactive film flows down a heated fiber Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-30 Souradip Chattopadhyay, Hangjie Ji
We study the dynamics of an ultra-thin reactive liquid film flowing down a heated vertical fiber under the influence of gravity. A key focus is on the impact of the van der Waals attraction, which is proportional to , where denotes the film thickness. Linear stability analysis of the film flow reveals that the van der Waals attractions and the Marangoni effect enhance the instability. Furthermore,
-
Gas-liquid countercurrent flow characteristics in a microbubble column reactor Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-29 Yu Chang, Qichen Shang, Lin Sheng, Jian Deng, Guangsheng Luo
Countercurrent flow mode is widely utilized in many chemical unit operations due to its effective enhancement of mass transfer driving force. While the microbubble column reactor has garnered attention for its substantial gas–liquid specific surface area and fast mass transfer rate under the concurrent flow condition, countercurrent flow microbubble column reactors remain relatively underexplored.
-
Reinforcement learning based gasoline blending optimization: Achieving more efficient nonlinear online blending of fuels Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-27 Muyi Huang, Renchu He, Xin Dai, Wenli Du, Feng Qian
The online optimization of gasoline blending provides substantial benefits for refineries. However, the effectiveness of the gasoline blending optimization is challenged by the nonlinear blending mechanism, the oil property fluctuations, and the blending model mismatch. A novel online optimization method based on the deep reinforcement learning (DRL) framework is proposed in this paper to solve the
-
Screening of highly efficient electrocatalysts for hydrogen peroxide synthesis using single transition metal atoms embedded in carbon vacancy fullerene C60 Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-27 Yongyong Cao, Tianye Liu, Jinfeng Chen, Siyang Cai, Jiayi Liu, Hongjie Huang, Weichan Zhong, Yuxiao Meng, Rongxin Zhang, Qineng Xia, Zhangfeng Shen, Bowei Zhang, Bo Quan, Wanpeng Hu
The electrocatalytic two-electron oxygen reduction reaction (2e ORR) synthesis of hydrogen peroxide (HO) is an eco-friendly process. In this study, density functional theory (DFT) and machine learning (ML) were utilized to systematically explore various single metal atoms anchored on mono-vacancy fullerene C (TM@C) for HO production Among 19 single-atom catalysts (SACs), Sc@C and Y@C were identified
-
Cryogenic-membrane separation process for helium extraction and ethane co-production from natural gas Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-27 Jinghong Peng, Jun Zhou, Cui Liu, Shitao Liu, Xuanqing Wang, Zhaohui Li, Tao Wang, Guangchuan Liang
In order to address the defects of high energy consumption and low efficiency in the single cryogenic separation process for helium extraction, this paper integrate post-expansion nitrogen cycle refrigeration with membrane separation to establish a novel natural gas cryogenic-membrane helium recovery process. Based on four mainstream processes for ethane recovery from natural gas, an optimal ethane
-
Tunable swelling features in poly(ionic liquid)s for intensified catalytical synthesis of ethyl methyl carbonate with high yield and selectivity Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Xiaoyan Chen, Yaxin Cai, Rong Dong, Huiyao Huang, Zhixian Huang, Ting Qiu, Jie Chen
The synthesis of ethyl methyl carbonate (EMC) is of paramount importance for the lithium-ion battery industry as electrolytes. Herein, we present a series of swellable poly(ionic liquid)s (PILs) functionalized with phenol anions, aiming at inducing effective catalysis in EMC production through the transesterification of ethanol (EtOH) and dimethyl carbonate (DMC). The obtained PILs catalysts exhibit
-
Ultrafast and efficient extraction of heparin via cationic brush magnetic adsorbents Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Yahong Li, Rui Zhang, Bo Meng, Yuan Liu, Jianxian Zeng, Houchao Shan, Xiaoping Huang, Hongfei Xu, Yanan Song, Ling Jin
Heparin is a highly sulfated polysaccharide used extensively as an anticoagulant. However, conventional heparin extraction processes remains time-consuming and inefficient. We report cationic brush magnetic adsorbents by grafting poly(3-acrylamidopropyl) trimethylammonium chloride-‑isopropylacrylamide random copolymers onto the surface of FeO for ultrafast and efficient heparin extraction. The fabricated
-
Preparation of nitrogen-doped magnetic carbon microspheres and their adsorption and degradation properties of tetracycline hydrochloride Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Jiangfei Cao, Xiaoyu Dong, Chunsheng Xie, Chun Xiao, Yanni Wu, Wei Shoulian
The misuse of antibiotics, such as tetracycline hydrochloride (TC), poses a severe threat to aquatic environments. Adsorption and degradation are effective methods for TC removal. This study developed nitrogen-doped magnetic carbon microspheres (N-FeO@CMSs) using starch and FeO as precursors, with urea as the nitrogen source. Morphology characterization revealed uniform spheres with FeO particles attached
-
Mg-Al layered double hydroxides modified by 2,4,6-trimercapto-s-triazine for effective removal heavy metals from soil Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Juntong Su, Menglan Zhao, Zhiyong Zhao, Liming Sun, Zilin Meng
Since 2,4,6-trimercapto-s-triazine (TMT) possesses advantages of multiple adsorption sites and strong binding ability with heavy metals, in this study, layered double hydroxides modified by TMT are prepared (LDHs-TMT) for removing Cu(II)/Pb(II) from contaminated soil. The characterization of structure indicated TMT is intercalated between LDHs layers, and affects growth of crystal structure. The data
-
Operation optimization of propane pre-cooled mixed refrigerant LNG Process: A novel integration of knowledge-based and constrained Bayesian optimization approaches Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Roba Shady, Samer F. Ahmed, Ahmad K. Sleiti
Liquefied natural gas (LNG) technology, particularly the propane precooled mixed refrigerant (C3MR) process, has demonstrated efficiency and emerged as a distinctive dual-refrigerant technology widely used in LNG production. However, the liquefaction process is the highest energy-intensive stage within its supply chain as it consumes about 8 % of the LNG energy content. Thus, for the first time, this
-
Modeling oil/water emulsion separation in batch systems with population balances in the presence of surfactant Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Mahdi Mousavi, Andreu Bernad, Ville Alopaeus
This study introduces a simplified model for batch gravitational separation of liquid–liquid dispersions, integrating a decantation model with a high order moment conserving method of classes in population balances (PBM-HMMC). The proposed model incorporates the dynamics of surfactants and their effect on droplet size distribution, emphasizing the crucial influence of surfactants on emulsion stability
-
Numerical analysis of fluid flow and heat transfer characteristics in single crystal diamond microchannels with ribs and secondary channels Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Liang Du, Jin Yuan, Yongfeng Qu, Ningkang Deng, Zhaoyang Zhang, Wenbo Hu, Hongxing Wang
To meet the heat dissipation requirements of high-frequency and high-power electronic devices, single crystal diamond microchannels (SCD-MC) with secondary channels and rib combinations are proposed. The fluid flow and heat transfer characteristics in SCD-MC with various secondary channels and rectangular rib combinations are investigated through numerical simulations. The comprehensive performance
-
Microfluidic mass transfer of supercritical CO2 in brine Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-26 Junyi Yang, Peichun Amy Tsai
In the context of carbon sequestration in saline aquifers, we investigate transport dynamics in brine under reservoir-like conditions ( = 8 MPa, = 50C) using microfluidics. We quantify the mass transfer of supercritical in brine across a range of concentrations (0–1 M) and liquid flow rates (15–60 μL/min) for the first time. We find the volumetric mass transfer coefficient ranges from 50.3 to 144.0
-
Unveiling the enhanced reactivity of NO ozonation on NH4-SAPO-34 zeolite: Ab initio molecular dynamics combined with experimental characteristics Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-25 Bing Liu, Shikun Li, Wenchen Dai, Fengyu Liu, Wenli Qin, Min Wang, Yang Jia, Zengling Ma
An environmental-friendly NH-SAPO-34 catalyst, easily obtained via ion exchange, was prepared and tested for its catalytic ozonation activity in NO oxidation under O-deficient conditions. Characterization results revealed the successful loading of NH on the Brønsted acidity of SAPO-34 after NHNO ion exchange. Surprisingly, the NH-SAPO-34 zeolite exhibited superior performance in the catalytic ozonation
-
The determination of the solubility, enthalpy, and entropy of solutions of methyl Furan-2,5-Dimethylenedicarbamate and its hydrides in different solvents Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-25 Jianqi Tang, Yunhan Bai, Yucong Song, Xiaoshu Ding, Guirong Wang, Yanji Wang
The solubilities of methyl furan-2,5-dimethylenedicarbamate (FDC) and methyl tetrahydrofuran-2,5-dimethylenedicarbamate (THFDC) in dimethyl carbonate (DMC), anhydrous ethanol (EtOH) and benzene were studied using the static equilibrium method combined with high-performance liquid chromatography under atmospheric pressure at temperatures ranging from 278.15 K to 318.15 K. The experimental results demonstrate
-
Intracrystalline diffusion regulation of Au/hierarchical TS-1 for simultaneously enhanced stability and selectivity in propene epoxidation with H2 and O2 Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-25 Nan Sheng, Dong Lin, Wei Liang, Chenyang Zhao, Yujia Liu, Yunfeng Zhu, Zhaoning Song, Jie Jiang, Wei Xu, Zhe Yang, Bing Sun, Xiang Feng, Chaohe Yang
Regulation of intracrystalline diffusion plays a pivotal role in ensuring the catalytic stability of metal-supported zeolite catalysts. Herein, we successfully achieved precise modulation of intracrystalline diffusion in Au-loaded hierarchical TS-1 catalysts by two-step recrystallization approach. This modulation was achieved by manipulating the length of mesoporogens, characterized by the hierarchical
-
Efficient CO2 capture over N2 in flexible MOFs: Pressure driven breathing effect Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-25 Lu Wang, Sen Liu, Zemin Ji, Jiahui Wang, Yanyao Shi, Weifeng Lv, Xiaoqing Lu
Developing efficient CO adsorbents is imperative to mitigate excessive CO emission. This study employs density functional theory (DFT), Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations to investigate CO capture performance in x-pcu-n via pressure-driven breathing effect at 195 K. The breathing effect is influenced by the ligand length and predominantly achieved through ligand
-
Assessment of sulfuric acid as pH control agent in catalytic nitrate reduction in drinking waters Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-24 D.T. González, J.A. Baeza, L. Calvo, M.A. Gilarranz
HSO was thoroughly assessed as an alternative to CO as pH controller, as it allows for to a much precise dosage control. Catalytic nitrate reduction tests using a Pd-Cu catalyst supported on a carbon black were performed using both Milli-Q grade and real natural drinking waters spiked with NO in batch reactors. Conversion and selectivity results were equivalent to those obtained for CO use, obtaining
-
Super-stable mineralization of arsenic contaminated water using industrialized layered double hydroxides and derivatives Chem. Eng. Sci. (IF 4.1) Pub Date : 2024-07-24 Nuo Xu, Zilong Li, Shihua Liu, Zixian Li, Huijie Liu, Wenjing Cao, Yawen Wang, Wa Gao, Qiang Tian, Haigang Hao, Dolgorjav Oyuntsetseg, Vishnu D. Rajput, Tatiana Minkina, Yufei Zhao
The issue of arsenic contamination, specifically in the form of As(III), is progressively escalating, so presenting a substantial danger to human well-being and security. In this study, commercially industrially produced CaAl-layered double hydroxides (CaAl-LDH) and MgAl-LDH were processed by calcination to produce a series of LDH-based mixed metal oxides (CaAl-, MgAl-) at calcination temperatures