Pub Date : 2024-10-22DOI: 10.1016/j.cherd.2024.10.022
Zainab E. AlHadithy , Adnan A. AbdulRazak , Ahmed M.H. Abdulkadhim Al-Ghaban , Qusay F. Alsalhy , Hicham Meskher , Raed A. Al-Juboori
This study explores the transformation of polyvinyl chloride (PVC) flat sheet membranes for the first time using MXene, a hydrophilic two-dimensional (2D) nanosheet, to enhance ultrafiltration (UF) performance for wastewater treatment. The loading of MXene in the PVC solution was adjusted from 0 to 0.5 g in order to create modified membranes. The properties and performance of these membranes were thoroughly analyzed using field emission scanning electronmicroscopy (FESEM), contact angle (CA) measurements, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), water permeation flux, Bovine serum albumin (BSA) rejection, and Pb metal ions removal tests. Among the developed membranes, the N2-modified PVC membrane, with 0.4 g of MXene, exhibited the most favorable characteristics, including a contact angle of 65.77° and a porosity of .84.8 %. This membrane achieved the highest clean water permeation flux of 201.3 LMH, along with a 99.9 %, 91.03 % BSA and Pb metal ions rejection rate respectively, and a flux recovery ratio (FRR) of 90.2 %. The incorporation of MXene nanosheets significantly enhanced membrane efficiency compared to neat PVC membranes, demonstrating the promising capabilities of MXene-modified PVC membranes for effective wastewater treatment.
{"title":"Synthesis, characterization, and performance of MXene-modified PVC membranes for organic and inorganic separation","authors":"Zainab E. AlHadithy , Adnan A. AbdulRazak , Ahmed M.H. Abdulkadhim Al-Ghaban , Qusay F. Alsalhy , Hicham Meskher , Raed A. Al-Juboori","doi":"10.1016/j.cherd.2024.10.022","DOIUrl":"10.1016/j.cherd.2024.10.022","url":null,"abstract":"<div><div>This study explores the transformation of polyvinyl chloride (PVC) flat sheet membranes for the first time using MXene, a hydrophilic two-dimensional (2D) nanosheet, to enhance ultrafiltration (UF) performance for wastewater treatment. The loading of MXene in the PVC solution was adjusted from 0 to 0.5 g in order to create modified membranes. The properties and performance of these membranes were thoroughly analyzed using field emission scanning electronmicroscopy (FESEM), contact angle (CA) measurements, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), water permeation flux, Bovine serum albumin (BSA) rejection, and Pb metal ions removal tests. Among the developed membranes, the N2-modified PVC membrane, with 0.4 g of MXene, exhibited the most favorable characteristics, including a contact angle of 65.77° and a porosity of .84.8 %. This membrane achieved the highest clean water permeation flux of 201.3 LMH, along with a 99.9 %, 91.03 % BSA and Pb metal ions rejection rate respectively, and a flux recovery ratio (FRR) of 90.2 %. The incorporation of MXene nanosheets significantly enhanced membrane efficiency compared to neat PVC membranes, demonstrating the promising capabilities of MXene-modified PVC membranes for effective wastewater treatment.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"212 ","pages":"Pages 25-42"},"PeriodicalIF":3.7,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561334","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}
Pub Date : 2024-10-21DOI: 10.1016/j.cherd.2024.10.023
Thérèse G. Lee Chan , David A. Janes , Kyle P. Joshua
Small island developing states (SIDS) face internal and external pressures for more sustainable manufacturing e.g., economic and ecological water provision, and anti-carbon leakage tariffs. As SIDS have special developmental challenges, locally appropriate strategies are needed. In one of these SIDS, Trinidad and Tobago, is a carbon-intensive industrial cluster of global standing, the Point Lisas Industrial Estate (PLIE). So, to investigate ‘3–2’ industrial symbiosis (IS) on the PLIE, a simple enterprise input-output MILP model of a representative IS network was developed. Different quality wastewater streams and high-purity process CO2 from ammonia processes were selected as materials to be reused in: existing petrochemical plants, a mineral carbonate factory and a propylene carbonate plant. To filter the IS relations, economic and environmental objectives were set for each material. Combining economic objectives left a tri-objective problem, which was resolved with ε-constraint optimization and multi-criteria decision-making methods. Kleinberg's hub and authority scores were found to give beneficial insight into the solved IS networks. Potential revenue-generating opportunities were uncovered for sharing and reusing water and process CO2. The results suggest adding two proposed carbonate factories could increase the mass of CO2 reused in the cluster by 10.4 % and mitigate releasing 5 Tg/y of rejected desalination brine.
小岛屿发展中国家（SIDS）面临着内部和外部的压力，需要更可持续的制造，如经济和生态水供应，以及防碳泄漏关税。由于小岛屿发展中国家面临特殊的发展挑战，因此需要因地制宜的战略。在这些小岛屿发展中国家中，特立尼达和多巴哥拥有一个全球知名的碳密集型工业集群--利萨斯角工业区（PLIE）。因此，为了研究该工业区的 "3-2 "工业共生（IS），我们开发了一个具有代表性的 IS 网络的简单企业投入产出 MILP 模型。不同质量的废水流和合成氨过程中产生的高纯度二氧化碳被选作材料，在现有的石化厂、一家碳酸矿物质工厂和一家碳酸丙烯工厂进行再利用。为了筛选 IS 关系，为每种材料设定了经济和环境目标。将经济目标与三目标相结合，就产生了一个三目标问题，我们采用ε-约束优化和多标准决策方法解决了这一问题。研究发现，克莱因伯格枢纽和权威评分能为解决 IS 网络问题提供有益的启示。发现了共享和再利用水和工艺二氧化碳的潜在创收机会。结果表明，增加两家拟建的碳酸盐工厂可将集群中的二氧化碳再利用量提高 10.4%，并减少 5 吨/年的海水淡化盐水排放。
{"title":"Filtering ‘3–2’ industrial symbiosis networks at a carbon-intensive cluster in a small island developing state to reuse CO2 and water","authors":"Thérèse G. Lee Chan , David A. Janes , Kyle P. Joshua","doi":"10.1016/j.cherd.2024.10.023","DOIUrl":"10.1016/j.cherd.2024.10.023","url":null,"abstract":"<div><div>Small island developing states (SIDS) face internal and external pressures for more sustainable manufacturing e.g., economic and ecological water provision, and anti-carbon leakage tariffs. As SIDS have special developmental challenges, locally appropriate strategies are needed. In one of these SIDS, Trinidad and Tobago, is a carbon-intensive industrial cluster of global standing, the Point Lisas Industrial Estate (PLIE). So, to investigate ‘3–2’ industrial symbiosis (IS) on the PLIE, a simple enterprise input-output MILP model of a representative IS network was developed. Different quality wastewater streams and high-purity process CO<sub>2</sub> from ammonia processes were selected as materials to be reused in: existing petrochemical plants, a mineral carbonate factory and a propylene carbonate plant. To filter the IS relations, economic and environmental objectives were set for each material. Combining economic objectives left a tri-objective problem, which was resolved with ε-constraint optimization and multi-criteria decision-making methods. Kleinberg's hub and authority scores were found to give beneficial insight into the solved IS networks. Potential revenue-generating opportunities were uncovered for sharing and reusing water and process CO<sub>2</sub>. The results suggest adding two proposed carbonate factories could increase the mass of CO<sub>2</sub> reused in the cluster by 10.4 % and mitigate releasing 5 Tg/y of rejected desalination brine.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"212 ","pages":"Pages 43-57"},"PeriodicalIF":3.7,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142573094","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}
Pub Date : 2024-10-21DOI: 10.1016/j.cherd.2024.10.024
Oscar Ovalle-Encinia , Gregory B. Raupp , Jerry Y.S. Lin
Integrated gasification combined cycle (IGCC) power plants enable pre-combustion carbon capture to reduce CO2 emissions. Membrane water-gas-shift (WGS) reactors can intensify these processes by converting raw syngas to H2 with simultaneous CO2 capture in one unit. This paper reports process design and techno-economic analysis (TEA) for a membrane reactor (MR) process with a CO2 selective ceramic-carbonate dual-phase (CCDP) membrane for WGS reaction with CO2 capture for a IGCC power plant. The target performance includes CO conversion > 95 %, hydrogen purity > 90 %, CO2 purity > 95 %, and carbon capture > 90 %. Using a commercial catalyst and a CCDP membrane, the MR can achieve the performance target at 750 °C and space velocity of 250 h−1. The outcome of the process design and TEA shows that the CCDP MR has an operating cost of $24 M/year, significantly lower than that for the conventional processes (40 M$/year). However, the MR process has a higher capital cost ($1007 M) than the conventional process ($527 M) because of the higher cost of the CCDP MRs. Modeling analysis shows a MR with higher CO2 permeance can deliver the target at a higher space velocity and lower membrane surface area to catalyst volume ratio, leading to a significantly reduced MR capital costs.
{"title":"CO2-selective membrane reactor process for water-gas-shift reaction with CO2 capture in a coal-based IGCC power plant","authors":"Oscar Ovalle-Encinia , Gregory B. Raupp , Jerry Y.S. Lin","doi":"10.1016/j.cherd.2024.10.024","DOIUrl":"10.1016/j.cherd.2024.10.024","url":null,"abstract":"<div><div>Integrated gasification combined cycle (IGCC) power plants enable pre-combustion carbon capture to reduce CO<sub>2</sub> emissions. Membrane water-gas-shift (WGS) reactors can intensify these processes by converting raw syngas to H<sub>2</sub> with simultaneous CO<sub>2</sub> capture in one unit. This paper reports process design and techno-economic analysis (TEA) for a membrane reactor (MR) process with a CO<sub>2</sub> selective ceramic-carbonate dual-phase (CCDP) membrane for WGS reaction with CO<sub>2</sub> capture for a IGCC power plant. The target performance includes CO conversion > 95 %, hydrogen purity > 90 %, CO<sub>2</sub> purity > 95 %, and carbon capture > 90 %. Using a commercial catalyst and a CCDP membrane, the MR can achieve the performance target at 750 °C and space velocity of 250 h<sup>−1</sup>. The outcome of the process design and TEA shows that the CCDP MR has an operating cost of $24 M/year, significantly lower than that for the conventional processes (40 M$/year). However, the MR process has a higher capital cost ($1007 M) than the conventional process ($527 M) because of the higher cost of the CCDP MRs. Modeling analysis shows a MR with higher CO<sub>2</sub> permeance can deliver the target at a higher space velocity and lower membrane surface area to catalyst volume ratio, leading to a significantly reduced MR capital costs.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"212 ","pages":"Pages 71-80"},"PeriodicalIF":3.7,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142573096","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}
Extractive dividing wall columns (EDWC) and heat integration are effective process intensification strategies for separating azeotropes. In this study, the steady-state and dynamic control for the separation of tetrahydrofuran/isopropanol/water using a combination of EDWC and heat integration with intermediate reboilers are systematically investigated. The feasibility of the extractive distillation process is evaluated by analyzing the thermodynamic characteristics of the mixture through phase diagrams, and the three-column extractive distillation (TCED) process is established as the basic process. To enhance the energy and economic efficiencies, as well as environmental sustainability, three improved processes are proposed. Compared with TCED, the optimal process (E-EDWC-HI2) reduces the total annual costs, energy consumption, and CO2 emissions by 22.35 %, 41.77 %, and 26.28 %, respectively. In addition, a dynamic control structure is proposed for the E-EDWC-HI2, which exhibits robustness against disturbances in the feed flow rate and composition. This study provides guidance for the design and dynamic control of complex distillation processes.
{"title":"The design and control of heat-integrated EDWC processes for the separation of THF/IPA/water","authors":"Linrui Yang, Jianyi Liu, Xiangjun Meng, Yongchao He, Renren Zhang, Dongfang Xue, Kaitian Zheng, Chunjian Xu","doi":"10.1016/j.cherd.2024.10.021","DOIUrl":"10.1016/j.cherd.2024.10.021","url":null,"abstract":"<div><div>Extractive dividing wall columns (EDWC) and heat integration are effective process intensification strategies for separating azeotropes. In this study, the steady-state and dynamic control for the separation of tetrahydrofuran/isopropanol/water using a combination of EDWC and heat integration with intermediate reboilers are systematically investigated. The feasibility of the extractive distillation process is evaluated by analyzing the thermodynamic characteristics of the mixture through phase diagrams, and the three-column extractive distillation (TCED) process is established as the basic process. To enhance the energy and economic efficiencies, as well as environmental sustainability, three improved processes are proposed. Compared with TCED, the optimal process (E-EDWC-HI2) reduces the total annual costs, energy consumption, and CO<sub>2</sub> emissions by 22.35 %, 41.77 %, and 26.28 %, respectively. In addition, a dynamic control structure is proposed for the E-EDWC-HI2, which exhibits robustness against disturbances in the feed flow rate and composition. This study provides guidance for the design and dynamic control of complex distillation processes.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 391-404"},"PeriodicalIF":3.7,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533596","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}
Pub Date : 2024-10-19DOI: 10.1016/j.cherd.2024.10.018
Shuaifeng Chen , Guotao Zhang , Zhaochang Wang , Baohong Tong , Yanhong Sun , Deyu Tu
The nanoscale pore gives rich dynamic information to the flow behavior of the droplets exuded on the SLIPS (Smooth Liquid-Infused Porous Surface). The key to realizing fast self-healing of lubricating film is to understand the dynamic law of droplets at nano-orifice. In this paper, a dynamics model of the exudation and spreading behavior is established by the non-equilibrium molecular dynamics simulation. The characteristics and the mechanism of pinning and spreading of nano-droplets were studied. We found that adjusting the wettability and pore diameter can change the liquid exudation and the pinning time of droplets at the orifice. The weaker wettability and larger pore diameter both can increase the exudation velocity and reduce the pinning time of the droplets, which then improves the spreading of exuded droplets and the self-repairing efficiency of the damaged liquid film. As the pore diameter increases, the spreading area of the droplets on the surface of the pore increases. The increase in the wettability also facilitates the spreading behavior, but the outflow rate of the liquid from the pore decreases. Under the combined effect of the two factors, the spreading area of droplets first increases and then decreases with the wettability increases. The results provide potential insights into the spreading mechanism of nanodroplets on porous surfaces.
{"title":"The pinning characteristics of droplets and the self-repair mechanism of lubricating film on nanoporous surface: A molecular dynamics perspective","authors":"Shuaifeng Chen , Guotao Zhang , Zhaochang Wang , Baohong Tong , Yanhong Sun , Deyu Tu","doi":"10.1016/j.cherd.2024.10.018","DOIUrl":"10.1016/j.cherd.2024.10.018","url":null,"abstract":"<div><div>The nanoscale pore gives rich dynamic information to the flow behavior of the droplets exuded on the SLIPS (Smooth Liquid-Infused Porous Surface). The key to realizing fast self-healing of lubricating film is to understand the dynamic law of droplets at nano-orifice. In this paper, a dynamics model of the exudation and spreading behavior is established by the non-equilibrium molecular dynamics simulation. The characteristics and the mechanism of pinning and spreading of nano-droplets were studied. We found that adjusting the wettability and pore diameter can change the liquid exudation and the pinning time of droplets at the orifice. The weaker wettability and larger pore diameter both can increase the exudation velocity and reduce the pinning time of the droplets, which then improves the spreading of exuded droplets and the self-repairing efficiency of the damaged liquid film. As the pore diameter increases, the spreading area of the droplets on the surface of the pore increases. The increase in the wettability also facilitates the spreading behavior, but the outflow rate of the liquid from the pore decreases. Under the combined effect of the two factors, the spreading area of droplets first increases and then decreases with the wettability increases. The results provide potential insights into the spreading mechanism of nanodroplets on porous surfaces.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 367-378"},"PeriodicalIF":3.7,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533588","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}
Pub Date : 2024-10-18DOI: 10.1016/j.cherd.2024.10.019
Jingsen Feng, Yang Liu, Jingchun Min
Viscous coupling effect plays a significant role in immiscible two-phase flow within porous media, while its influence on relative permeability remains uncertain. In this paper, an improved MRT-based viscosity-modified multicomponent multiphase (MCMP) pseudopotential lattice Boltzmann model, capable of handling high viscosity ratio, is employed to simulate two-phase flow with different viscosities in a cross-array circular structure and a real rock structure, respectively. The applicability of this model for two-phase flow with various viscosity ratios has been verified by some typical tests. Systematically, the effects of viscosity ratio, structural configuration, and wetting condition on the relative permeability curves are investigated in conjunction with their component distributions and velocity fields at different two-phase saturations. These results indicate that due to the two-phase flow competition under different structural conditions, the viscous coupling effect has varying degrees of impacts on the mobility of thin phase and viscous phase. Further, the mechanism of two-phase lubricating effect is also discussed under different wetting conditions at Darcy flow regime.
{"title":"A pore-scale investigation of viscous coupling effect on immiscible two-phase flow in porous media","authors":"Jingsen Feng, Yang Liu, Jingchun Min","doi":"10.1016/j.cherd.2024.10.019","DOIUrl":"10.1016/j.cherd.2024.10.019","url":null,"abstract":"<div><div>Viscous coupling effect plays a significant role in immiscible two-phase flow within porous media, while its influence on relative permeability remains uncertain. In this paper, an improved MRT-based viscosity-modified multicomponent multiphase (MCMP) pseudopotential lattice Boltzmann model, capable of handling high viscosity ratio, is employed to simulate two-phase flow with different viscosities in a cross-array circular structure and a real rock structure, respectively. The applicability of this model for two-phase flow with various viscosity ratios has been verified by some typical tests. Systematically, the effects of viscosity ratio, structural configuration, and wetting condition on the relative permeability curves are investigated in conjunction with their component distributions and velocity fields at different two-phase saturations. These results indicate that due to the two-phase flow competition under different structural conditions, the viscous coupling effect has varying degrees of impacts on the mobility of thin phase and viscous phase. Further, the mechanism of two-phase lubricating effect is also discussed under different wetting conditions at Darcy flow regime.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 379-390"},"PeriodicalIF":3.7,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533589","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}
Pub Date : 2024-10-18DOI: 10.1016/j.cherd.2024.10.017
Girim Shin , Dela Q. Gbadago , Yunjeong Do , Sungwon Hwang
In industrial-scale operations, wet electrostatic precipitators (WESPs) are used to minimize particulate matter, employing atomizers such as single-fluid and twin-fluid atomizers (TFAs). While TFAs provide several benefits over single-fluid atomizers, quantifying their spray characteristics is more complex, necessitating comprehensive case studies to design the internal structure of the spray and achieve desired properties. This study employed computational fluid dynamics (CFD) to simulate the internal and external flow phenomena of TFAs in industrial-scale WESPs, aiming to facilitate various parametric studies by reducing the high computational costs associated with analyzing high-speed internal flows and particle dynamics within the spray system. To decrease computational costs, the simulation was divided into two parts using stepwise segregated scenarios: Part I focused on the high-cost internal flow analysis, examining the spatiotemporal evolution of internal flow until it is fully developed, followed by droplet size distribution estimation at the nozzle. Part II computed the external flow of the spray, assessed potential cost reductions by examining the interactions between dispersed droplets, and validated the spray angle, penetration, and coverage against experimental data. The segregated strategy employed mapping techniques to integrate the two parts seamlessly. The simulation results closely matched the experimental benchmarks for spray angle, penetration, and coverage within a minimal error margin (< 5 %), demonstrating the model’s accuracy in capturing actual spray phenomena in TFAs. This approach significantly reduced the computational cost by more than twentyfold compared to conventional one-step solvers, offering a viable method for conducting various case studies in spray CFD simulations.
{"title":"Computationally cost-efficient analysis of the flow behavior of twin-fluid atomizers using computational fluid dynamics","authors":"Girim Shin , Dela Q. Gbadago , Yunjeong Do , Sungwon Hwang","doi":"10.1016/j.cherd.2024.10.017","DOIUrl":"10.1016/j.cherd.2024.10.017","url":null,"abstract":"<div><div>In industrial-scale operations, wet electrostatic precipitators (WESPs) are used to minimize particulate matter, employing atomizers such as single-fluid and twin-fluid atomizers (TFAs). While TFAs provide several benefits over single-fluid atomizers, quantifying their spray characteristics is more complex, necessitating comprehensive case studies to design the internal structure of the spray and achieve desired properties. This study employed computational fluid dynamics (CFD) to simulate the internal and external flow phenomena of TFAs in industrial-scale WESPs, aiming to facilitate various parametric studies by reducing the high computational costs associated with analyzing high-speed internal flows and particle dynamics within the spray system. To decrease computational costs, the simulation was divided into two parts using stepwise segregated scenarios: Part I focused on the high-cost internal flow analysis, examining the spatiotemporal evolution of internal flow until it is fully developed, followed by droplet size distribution estimation at the nozzle. Part II computed the external flow of the spray, assessed potential cost reductions by examining the interactions between dispersed droplets, and validated the spray angle, penetration, and coverage against experimental data. The segregated strategy employed mapping techniques to integrate the two parts seamlessly. The simulation results closely matched the experimental benchmarks for spray angle, penetration, and coverage within a minimal error margin (< 5 %), demonstrating the model’s accuracy in capturing actual spray phenomena in TFAs. This approach significantly reduced the computational cost by more than twentyfold compared to conventional one-step solvers, offering a viable method for conducting various case studies in spray CFD simulations.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"212 ","pages":"Pages 97-109"},"PeriodicalIF":3.7,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142573098","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}
Pub Date : 2024-10-17DOI: 10.1016/j.cherd.2024.10.016
Leandro G. Aguiar , William M. Godoy , Nuno A.B.S. Graça , Alírio E. Rodrigues
A novel mathematical model for resin-catalyzed reactions, incorporating dynamic variations in the resin's swelling index, internal mass transfer resistances, non-ideal liquid mixtures, and limited site accessibility, was developed. The Langmuir-Hinshelwood-Hougen-Watson (LHHW) mechanism, considering water adsorption, was used. Validation with experimental solketal synthesis data in ethanol (R² = 0.96) and solventless systems (R² = 0.99) was successful. A copolymerization model estimated the resin's swelling and accessibility features, using Karam and Tien’s algorithm to obtain linear swelling data correlated with glycerol conversion (R² = 0.9995). Incorporating these linear equations into the catalysis model indicated glycerol conversion could be up to four times higher than in unswollen systems due to increased porosity and decreased tortuosity. Gibbs free energies of 4.7 ± 0.9 kJ mol−1 (solvent) and 12.1 ± 0.6 kJ mol−1 (solventless) were found, with a reaction rate constant of 109 s−1 at 313 K on the catalytic sites.
结合树脂溶胀指数的动态变化、内部传质阻力、非理想液体混合物以及有限位点的可及性，建立了树脂催化反应的新型数学模型。在考虑水吸附的情况下，采用了 Langmuir-Hinshelwood-Hougen-Watson (LHHW) 机制。成功验证了乙醇（R² = 0.96）和无溶剂体系（R² = 0.99）中的溶酮合成实验数据。共聚模型利用 Karam 和 Tien 算法估算了树脂的溶胀性和可及性特征，得到了与甘油转化率相关的线性溶胀数据（R² = 0.9995）。将这些线性方程纳入催化模型表明，由于孔隙率增加和曲折度降低，甘油转化率可比未溶胀体系高出四倍。催化位点上的吉布斯自由能分别为 4.7 ± 0.9 kJ mol-1（有溶剂）和 12.1 ± 0.6 kJ mol-1（无溶剂），313 K 时的反应速率常数为 109 s-1。
{"title":"Resin-catalyzed reaction modeling integrating catalyst swelling and sites accessibility: Application to solketal synthesis","authors":"Leandro G. Aguiar , William M. Godoy , Nuno A.B.S. Graça , Alírio E. Rodrigues","doi":"10.1016/j.cherd.2024.10.016","DOIUrl":"10.1016/j.cherd.2024.10.016","url":null,"abstract":"<div><div>A novel mathematical model for resin-catalyzed reactions, incorporating dynamic variations in the resin's swelling index, internal mass transfer resistances, non-ideal liquid mixtures, and limited site accessibility, was developed. The Langmuir-Hinshelwood-Hougen-Watson (LHHW) mechanism, considering water adsorption, was used. Validation with experimental solketal synthesis data in ethanol (R² = 0.96) and solventless systems (R² = 0.99) was successful. A copolymerization model estimated the resin's swelling and accessibility features, using Karam and Tien’s algorithm to obtain linear swelling data correlated with glycerol conversion (R² = 0.9995). Incorporating these linear equations into the catalysis model indicated glycerol conversion could be up to four times higher than in unswollen systems due to increased porosity and decreased tortuosity. Gibbs free energies of 4.7 ± 0.9 kJ mol<sup>−1</sup> (solvent) and 12.1 ± 0.6 kJ mol<sup>−1</sup> (solventless) were found, with a reaction rate constant of 109 s<sup>−1</sup> at 313 K on the catalytic sites.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"212 ","pages":"Pages 58-70"},"PeriodicalIF":3.7,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142573095","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}
Pub Date : 2024-10-16DOI: 10.1016/j.cherd.2024.10.015
Dadullah Khudayar , Juma Haydary , Mehdi Mehrpooya , Seyed Mohammad Ali Moosavian
This study presents a model and analysis of a heliostat field collector (HFC) system integration with fast-pyrolysis of biomass and determination of the optimal solar system size for this integrated system. Given the intermittent nature of solar energy, an auxiliary heater and a thermochemical energy storage system (TCES) are included. Four cases of HFC integration with the fast-pyrolysis process have been studied: 1) low solar radiation, 2) sufficient solar radiation, 3) high solar radiation, and 4) no solar radiation with available stored energy in TCES. The solar energy system was modeled and calculated using the Engineering Equation Solver (EES) software, while the fast-pyrolysis process and the TCES were simulated using the Aspen Plus software. A thermodynamic and economic analysis has been conducted to estimate the share of solar energy for different process configurations. Economic calculations have been conducted for three different heliostat filed areas: 4000, 8000, and 12000 m2. Solar fraction, investment and operational costs, as well as total cost were calculated for these three heliostat field areas. The results indicate that the optimum heliostat field area for the studied biomass pyrolysis plant is 8000 m2 and the average solar fraction of the required energy in summer is 0.39 and while it is 0.34 for the whole year. Simulation results considering this optimized heliostat filed area indicate that 6.27 t/h of bio-oil is produced from 10 t/h of hybrid poplar biomass. Implementing this solar-assisted system reduces CO2 emissions, increases efficiency of the system and lowers thermal energy requirement for the fast-pyrolysis process from 6 MW to 3.99 MW.
{"title":"Integration of energy storage and determination of optimal solar system size for biomass fast-pyrolysis","authors":"Dadullah Khudayar , Juma Haydary , Mehdi Mehrpooya , Seyed Mohammad Ali Moosavian","doi":"10.1016/j.cherd.2024.10.015","DOIUrl":"10.1016/j.cherd.2024.10.015","url":null,"abstract":"<div><div>This study presents a model and analysis of a heliostat field collector (HFC) system integration with fast-pyrolysis of biomass and determination of the optimal solar system size for this integrated system. Given the intermittent nature of solar energy, an auxiliary heater and a thermochemical energy storage system (TCES) are included. Four cases of HFC integration with the fast-pyrolysis process have been studied: 1) low solar radiation, 2) sufficient solar radiation, 3) high solar radiation, and 4) no solar radiation with available stored energy in TCES. The solar energy system was modeled and calculated using the Engineering Equation Solver (EES) software, while the fast-pyrolysis process and the TCES were simulated using the Aspen Plus software. A thermodynamic and economic analysis has been conducted to estimate the share of solar energy for different process configurations. Economic calculations have been conducted for three different heliostat filed areas: 4000, 8000, and 12000 m<sup>2</sup>. Solar fraction, investment and operational costs, as well as total cost were calculated for these three heliostat field areas. The results indicate that the optimum heliostat field area for the studied biomass pyrolysis plant is 8000 m<sup>2</sup> and the average solar fraction of the required energy in summer is 0.39 and while it is 0.34 for the whole year. Simulation results considering this optimized heliostat filed area indicate that 6.27 t/h of bio-oil is produced from 10 t/h of hybrid poplar biomass. Implementing this solar-assisted system reduces CO<sub>2</sub> emissions, increases efficiency of the system and lowers thermal energy requirement for the fast-pyrolysis process from 6 MW to 3.99 MW.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 343-355"},"PeriodicalIF":3.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533590","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}
Pub Date : 2024-10-16DOI: 10.1016/j.cherd.2024.10.014
Qian Liu , Youyi Liang , Chunying Liu , Jiaqi Xue , Hao Zhang , Renfu Tu , Xueqing Zou , Yongtu Liang
The crude oil supply chain involves production, transportation, refining, marketing, storage and trade, characterized by numerous interconnected links and complex interrelationships. Enhancing the overall value of crude oil supply chains depends on the coordinated development of their upper, middle and lower reaches. However, the absence of a scientific and objective evaluation index system for collaborative development within the crude oil industry precludes identification of weak links that require improvement, thereby impeding decision-making in supply chain development. This study aims to develop an integrated and coordinated development evaluation index system for crude oil supply chains, providing a crucial reference framework for scientific evaluation, guidance, and assessment of crude oil supply chains. Taking China's crude oil supply chain as a case study, this research analyzes the current state of crude oil supply chain research and employs the 5 dimensions of SCOR as the primary evaluation index to examine production, transportation, refining, marketing, storage, and trading. An evaluation index system for integrated and coordinated development of the crude oil supply chain is presented, followed by the development of an evaluation model combining the combination weighting method with the TOPSIS approach. The index system and model established in this study are applied to PetroChina. The findings indicate that PetroChina achieved the highest integration and coordination level in 2021, with a score of 0.578, attributed to optimal supply chain efficiency; conversely, the integration coordination degree in 2017 was subpar, with a score of only 0.468, primarily due to the supply chain's lack of responsiveness. This evaluation index system and model offer a comprehensive assessment of the development in each link and aspect within the supply chain, which can intuitively reflect the weak points of the supply chain and provide essential theoretical support for integrated and coordinated development of PetroChina.
{"title":"Developing an integrated and collaborated evaluation index system for crude oil supply chains: A case study from China","authors":"Qian Liu , Youyi Liang , Chunying Liu , Jiaqi Xue , Hao Zhang , Renfu Tu , Xueqing Zou , Yongtu Liang","doi":"10.1016/j.cherd.2024.10.014","DOIUrl":"10.1016/j.cherd.2024.10.014","url":null,"abstract":"<div><div>The crude oil supply chain involves production, transportation, refining, marketing, storage and trade, characterized by numerous interconnected links and complex interrelationships. Enhancing the overall value of crude oil supply chains depends on the coordinated development of their upper, middle and lower reaches. However, the absence of a scientific and objective evaluation index system for collaborative development within the crude oil industry precludes identification of weak links that require improvement, thereby impeding decision-making in supply chain development. This study aims to develop an integrated and coordinated development evaluation index system for crude oil supply chains, providing a crucial reference framework for scientific evaluation, guidance, and assessment of crude oil supply chains. Taking China's crude oil supply chain as a case study, this research analyzes the current state of crude oil supply chain research and employs the 5 dimensions of SCOR as the primary evaluation index to examine production, transportation, refining, marketing, storage, and trading. An evaluation index system for integrated and coordinated development of the crude oil supply chain is presented, followed by the development of an evaluation model combining the combination weighting method with the TOPSIS approach. The index system and model established in this study are applied to PetroChina. The findings indicate that PetroChina achieved the highest integration and coordination level in 2021, with a score of 0.578, attributed to optimal supply chain efficiency; conversely, the integration coordination degree in 2017 was subpar, with a score of only 0.468, primarily due to the supply chain's lack of responsiveness. This evaluation index system and model offer a comprehensive assessment of the development in each link and aspect within the supply chain, which can intuitively reflect the weak points of the supply chain and provide essential theoretical support for integrated and coordinated development of PetroChina.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"211 ","pages":"Pages 405-420"},"PeriodicalIF":3.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533591","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}
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