Chemical Engineering Research & Design最新文献

{"title":"Development and testing of hybrid (PNM–CFD) mathematical model and numerical algorithm for description of fluid flows in three-dimensional digital core models","authors":"S.A. Filimonov ,&nbsp;A.A. Gavrilov ,&nbsp;K.A. Lukyanenko ,&nbsp;A.I. Pryazhnikov ,&nbsp;A.V. Minakov","doi":"10.1016/j.cherd.2024.09.039","DOIUrl":"10.1016/j.cherd.2024.09.039","url":null,"abstract":"<div><div>Numerical simulation of fluid flow in porous and fractured rocks is an important task for many industrial applications. The most common approaches to constructing such models are direct (CFD or lattice Boltzmann) and porous network (PNM) modeling. Each approach has its own advantages and disadvantages. This paper presents a hybrid mathematical PNM–CFD model for describing fluid flows in three-dimensional digital core models, which has the high speed performance of PNM approaches and high accuracy of CFD models. Numerical technique has been developed for describing fluid flows in three-dimensional digital core models using a hybrid PNM–CFD model. The numerical technique links a one-dimensional pore network solver and a three-dimensional CFD solver into a combined model in original way by constructing a single pressure field for the entire computation domain. To validate the model, several tests were performed, including flow in straight channels and numerical simulation of fluid flow in a microfluidic chip. The test results have shown the adequacy of the hybrid model performance. The hybrid model for determining pressure drop in a branched network with three-dimensional chambers has an error of no more than 5 % when compared to experimental data. Similarly, the error in calculating velocity does not exceed 7 % when compared to the full three-dimensional calculation. The hybrid model has shown an almost twofold increase in calculation speed compared to the full three-dimensional model.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 53-65"},"PeriodicalIF":3.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428627","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":"The effect of impurity in vanadium-rich solution on vanadium precipitation of VO2(B) by hydrothermal method","authors":"Qian Kang ,&nbsp;Yimin Zhang ,&nbsp;Shenxu Bao","doi":"10.1016/j.cherd.2024.09.038","DOIUrl":"10.1016/j.cherd.2024.09.038","url":null,"abstract":"<div><div>The effect of iron, aluminum, silicon and phosphorus in the vanadium-rich solution on the vanadium precipitation of VO₂(B) by hydrothermal method were studied. Through the analysis of vanadium conversation efficiency, the content of V and impurity elements in precipitates and their existing form, product crystal structure and micromorphology, it is concluded that the effect following the order of P &gt; Fe &gt; Si &gt; Al. As the impurity concentration increased, V content of the precipitates decreased to varying degrees, while impurity content increased. The exist of Al, Si, Fe and P could alter the diffraction peaks intensity of some crystal faces and the micromorphology of VO₂(B). The high concentrations of Fe and P transformed the VO₂(B) to Fe_2.5V_7.1O₁₆ and Na_0.45VOPO₄·1.58 H₂O, respectively. V and P are easily combined by covalent bonds, affecting the precipitation of VO₂(B). Silicon is adsorbed on the surface of the precipitate as silica gel, thereby reducing the purity of the precipitate. The influence of impurity elements in vanadium-rich solution on the precipitation of VO₂(B) by hydrothermal method is studied, which will provide a theoretical basis for the application of the new process of vanadium precipitation by hydrothermal method.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 35-45"},"PeriodicalIF":3.7,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428835","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 models for vapor-liquid equilibrium of binary mixtures: State of the art and future opportunities","authors":"Gabriel Y. Ottaiano,&nbsp;Tiago D. Martins","doi":"10.1016/j.cherd.2024.09.034","DOIUrl":"10.1016/j.cherd.2024.09.034","url":null,"abstract":"<div><div>Machine Learning (ML) models, especially, Artificial Neural Networks (ANNs) are widely used in chemical processes modeling and also have been used for vapor-liquid equilibrium (VLE) determination. Despite, a comprehensive review for this topic was never written. In this review article we intend to present to the interested reader a review regarding the technical details of ANN modeling of VLE for binary mixtures, such as: direct or indirect VLE estimation, ANN type, inputs and outputs, training algorithm, activation functions, objective function, target mixtures, number of mixtures, data division, best structure found and main results. Based on the compilation of results obtained from selected articles, an evolution of research in the application of ML for modeling VLE of binary mixtures was provided. Within this context, we could show that most of the studies considered mixtures with one component remaining fixed, containing 8–10 mixtures on average. Also, that the best results were obtained by using linear activation function in the output layer and one hidden layer. Finally, with the analysis of the technical details, this work also presented the limitations in the field and opportunities for future research.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 66-77"},"PeriodicalIF":3.7,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428832","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":"CFD analysis of pore morphology, gravity, and fluid characteristics influences on water flooding process","authors":"Alireza Sadeghinia ,&nbsp;Mohammad Torkaman","doi":"10.1016/j.cherd.2024.09.036","DOIUrl":"10.1016/j.cherd.2024.09.036","url":null,"abstract":"<div><div>In this research, computational fluid dynamics (CFD) was employed to examine the two-phase flow of water and oil in a porous medium. For this purpose, the Navier-Stockes equations, which describe fluid motion, and the Cahn-Hillard phase field, which defines the interface between two phases, are coupled. The numerical discretization system of equations was solved using the finite element method (FEM) with the COMSOL software. To validate the results and the phase-field model (PFM), the Lucas and Washburn equation was used together with the experimental data. Through this study, the effective parameters were evaluated in two parts. In the first part, seven models with different pore morphologies were designed, and the impact of petrophysical parameters of the reservoir, including the shape of pores, connectivity of pores with or without throat lines, porous media heterogeneity, and relative permeability, on oil recovery was investigated. The second part was devoted to performing sensitivity analysis on the effect of fluid properties, including interfacial tension, wettability, viscosity ratio, injected fluid flow, and gravity, upon enhanced oil recovery (EOR) in different morphologies. Owing to the uniform distribution of capillary pressure in the patterns with the throat lines, the sweep efficiency of the injected fluid was found to be better, and thereby oil production increased. The results of the present work proved the significant influence of gravity on EOR, so that by applying gravity to the solution domain, the breakthrough time and oil recovery factor increased by 20 minutes and 28.6 %, respectively. Moreover, the velocity of the injected fluid as a representative of the flow rate had the greatest effect on EOR, with a 35 % increase in production.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 105-118"},"PeriodicalIF":3.7,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428628","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":"Numerical simulation of an externally heated fixed bed reactor for coal pyrolysis based on porous media","authors":"Haoyue Li ,&nbsp;Yuanpei Luo ,&nbsp;Fei Dai ,&nbsp;Jun Sui ,&nbsp;Hongguang Jin","doi":"10.1016/j.cherd.2024.09.029","DOIUrl":"10.1016/j.cherd.2024.09.029","url":null,"abstract":"<div><div>A cutting-edge three-dimensional transient model utilizing porous media has been developed to accurately simulate the pyrolysis process of externally heated coal. This innovative model comprehensively considers the evaporation and condensation of water, as well as the release of volatiles. In addition, it meticulously examines the change in coal seam porosity and the interphase heat transfer between pyrolysis gas and solid coal seam. The model's precision has been appropriately confirmed through validation against the central temperature evolution inside the experimental reactor. Notably, this model systematically illustrates various aspects, including the evolution of coal layer temperature, evaporation and moisture density, changes in coal layer density, porosity distribution, volatile release, and interphase heat transfer. The obtained results reveal that the heat absorption by moisture phase change causes the coal seam temperature to relatively stabilize at around the water boiling point for a period, thus delaying the initiation of the coal pyrolysis reaction. The pyrolysis gas released by center coal seam pyrolysis tends to flow radially toward the heating wall before flowing out of the reactor. Additionally, the change in coal seam porosity increases the heat transfer rate by an average of 1.5 °C/min during the rapid heating stage. The analysis also highlights the significant occurrence of interphase heat transfer throughout the pyrolysis process and elucidates its mechanism in various stages. Ultimately, this work offers essential theoretical guidance for the design, optimization, and scaling of subsequent externally heated fixed-bed coal pyrolysis reactors.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 137-151"},"PeriodicalIF":3.7,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428837","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":"A detailed chemical kinetic model for methanol and ammonia co-oxidation under hydrothermal flames: Reaction mechanism and flame characteristics","authors":"Weiqing Rong ,&nbsp;Fengming Zhang ,&nbsp;Yuejie Zhao ,&nbsp;Shijing Yan ,&nbsp;Yilin Yuan ,&nbsp;Yuxin Qiu","doi":"10.1016/j.cherd.2024.09.037","DOIUrl":"10.1016/j.cherd.2024.09.037","url":null,"abstract":"<div><div>A detailed chemical kinetic model for ammonia and methanol co-oxidation under hydrothermal flames was established with pressure and thermodynamic corrections. Simulation model was validated by comparing with experimental temperature rise, and methanol and ammonia removal efficiencies. Species evolutions, reaction paths, and reaction sensitivities for pure ammonia combustion, and ammonia and methanol co-oxidation under hydrothermal flames were analyzed. Ammonia concentration begins to decrease only when methanol is consumed in a certain amount in the ammonia and methanol co-oxidation under hydrothermal flames, indicating the addition of methanol promotes the degradation of ammonia. Moreover, reaction heat is more conductive to ignition and the conversion of ammonia to nitrogen than active free radicals provided from methanol. The ignition delay time presents a minimum as a function of ammonia/methanol concentration ratio, with the minimum values of ignition delay time present at approximately <em>ω</em>_NH3/<em>ω</em>_CH3OH = 1 for different methanol concentrations. Higher preheating temperatures favor more NO_X but less N₂O formation, while higher ammonia concentrations favor both NO_X and N₂O formations. The presence of ammonia increases the laminar flame speed and permits a lower extinction temperature, indicating the mixture of methanol and ammonia can improve the stability of hydrothermal flames.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"210 ","pages":"Pages 707-723"},"PeriodicalIF":3.7,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142327215","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":"Influence of external magnetic field on nanofluid dynamics using a two-phase Lattice Boltzmann Mixture Model at low Reynolds numbers","authors":"Yousef Abdollahzadeh ,&nbsp;Mehdi Mehrpooya ,&nbsp;Seyed Mohammad Ali Mousavian ,&nbsp;Hamed Moqtaderi","doi":"10.1016/j.cherd.2024.09.035","DOIUrl":"10.1016/j.cherd.2024.09.035","url":null,"abstract":"<div><div>This work examines the behavior of an external magnetic field-induced Al₂O₃-water nanofluid flow between two parallel plates, with a particular emphasis on low Reynolds number scenarios. Understanding the dynamics of magnetohydrodynamic (MHD) flows in applications including energy systems, cooling systems, and medicinal devices depends on solving this problem. For the first time, a new two-phase lattice Boltzmann method was used to simulate the flow in conjunction with the mixture model. This methodology was specifically designed for nanofluid flow in the presence of magnetic field. Three coupled transport equations for flow velocity, concentration of nanoparticles, and magnetic field intensity are solved using this method. Three various cases were examined numerically. By comparing the simulated velocity profiles with analytical solutions in the first case, model validation was accomplished, demonstrating a strong agreement with less than 1 % variance. The impact of different inflow nanoparticle volume fractions (0.05 and 0.01) on the velocity field at various Reynolds numbers (0.5, 1, 10) and Hartmann numbers (0, 10, 20) was investigated in the second case. The findings showed that for Reynolds numbers of 0.5, 1, and 10, respectively, the velocity magnitude dramatically fell by approximately 75 %, 68 %, and 30 % as the Hartmann number grew from 0 to 20. Alongside this decrease, vortices began to form at Hartmann numbers of 10 and 20. Furthermore, the influence of the magnetic field diminished as the Reynolds number increased from 0.5 to 10, resulting in a noticeable reduction in vortex intensity. In the third case, where the nanoparticle volume fractions at the inlet were closer (e.g., 0.03 and 0.02), the intensity of the vortices decreased compared to the second case. The study demonstrates the robustness of the proposed model and its applicability across scientific and engineering domains. The novelty lies in quantifying MHD effects on nanofluid flow and particle distribution using a two-phase lattice Boltzmann approach, offering more precise and efficient simulations than existing methods. The findings provide new insights into the interaction between magnetic fields and nanofluids, especially at low Reynolds numbers, and emphasize the critical role of nanoparticle distribution in flow dynamics.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"210 ","pages":"Pages 670-683"},"PeriodicalIF":3.7,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322375","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":"Non-free radicals based advanced oxidation processes: Research progress and future prospects","authors":"Xiangyu Bai ,&nbsp;Chao Li ,&nbsp;Shilong He ,&nbsp;Jiping Zhou","doi":"10.1016/j.cherd.2024.09.030","DOIUrl":"10.1016/j.cherd.2024.09.030","url":null,"abstract":"<div><div>Due to the strong oxidizing ability of free radicals, advanced oxidation processes (AOPs) are almost considered to be the 'universal key' for organic wastewater treatment, but they cannot be perfect. AOPs has always been built on the basis of strong oxidizing free radicals (free radicals based AOPs, FAOPs), which are difficult to resist the interference of common magazines (inorganic anions and dissolved organic matters) in practical wastewater, and their selectivity is not satisfactory. The above problems seem to be well solved in the non-free radicals based AOPs (NFAOPs) system, because non-radicals represented by singlet oxygen exhibit strong anti-interference ability and selectivity to benzene compounds with electron donating groups. However, the current understanding of NFAOPs does not match their application potential. Therefore, this work attempts to make a detailed review on the types, identification, advantages and disadvantages of NFAOPs, in order to provide some guidance for the subsequent research on their mechanism, initiation and performance optimization.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 21-34"},"PeriodicalIF":3.7,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428834","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":"An Integrated Dynamic and Quality Modeling Framework for Batch Processes","authors":"Aswin Chandrasekar,&nbsp;Prashant Mhaskar","doi":"10.1016/j.cherd.2024.09.026","DOIUrl":"10.1016/j.cherd.2024.09.026","url":null,"abstract":"<div><div>This manuscript considers batch process operations and addresses the challenge of identifying a model that synergistically captures the dynamic input–output behavior of continuously measured variables along with the quality variables measured only at batch termination. To this end, an optimization-based framework is developed to identify one model that captures both the dynamics between the inputs and the continuously measured output variables, measurements of which are available at every time step, and the relation between the dynamic “state” information and the terminal quality measurements. Existing approaches either do not identify the dynamic and the quality model simultaneously, or they simply connect the whole trajectory of the process variables with the qualities and do not address the dynamic relationship between the inputs and the process variables. The improved modelling performance of the model obtained from this approach is demonstrated using data from a Uni-axial Rotational Molding process, and compared with existing modelling approaches.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"210 ","pages":"Pages 698-706"},"PeriodicalIF":3.7,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142327214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A mathematical programming model for the supply chain of lithium in a macroscopic system: The case-study of Mexico","authors":"Luis R. Barajas-Villarruel,&nbsp;Wendy G. Flores-Guerrero,&nbsp;Vicente Rico-Ramirez,&nbsp;Edgar O. Castrejón-González","doi":"10.1016/j.cherd.2024.09.028","DOIUrl":"10.1016/j.cherd.2024.09.028","url":null,"abstract":"<div><div>This work presents a mathematical programming model for the optimal decision making on the supply chain of lithium and lithium compounds in a macroscopic system. The model considers the exploitation of the economically feasible natural sources; it also considers the processing and purification stages as well as the transportation costs needed to satisfy the demand of the several lithium applications, such as Li-ion batteries. Given the significance of circular economy, a discussion on the remanufacturing and recycling of the battery components is also included. Currently, there is no exploitation and production of lithium in Mexico; however, since Mexico is the 7th vehicle manufacturer in the world, information from the potential Lithium deposits in Mexico and its corresponding demands are used to explore the potential and the techno-economic decision making required within such a supply chain.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 1-8"},"PeriodicalIF":3.7,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428631","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}