Journal of Cleaner Production
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2024
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IF 9.7
Yin Zhu,Zhikai Cao,Liming Che,Haiqiang Lin,Quancong Zhang,Hua Zhou
3,4-ethylenedioxythiophene (EDOT) is a significant material in the electronics industry for synthesizing Poly (3,4-ethylenedioxythiophene) (PEDOT). However, a significant amount of EDOT (>50%) is discarded in wastewater during the electrochemical polymerization of PEDOT owing to the low conversion of EDOT. To address this issue, a process for recovering EDOT through extraction and subsequent distillation was presented. Toluene was chosen as the extractant through a combination of COSMO-SAC and experiments, and the extraction mechanism was analyzed by quantum chemistry calculation. Next, the liquid-liquid equilibrium (LLE) data for the quaternary system of water, ethanol, toluene, and EDOT were obtained and fitted with the NRTL model. Furthermore, the recovery process was simulated and optimized. The results indicate that the recovery ratio of EDOT is higher than 99.8%, and the profit of per ton wastewater is 5756.97 CNY. The proposed process shows great potential for industrial application and cleaner production.
研究领域:
化工工程
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材料科学
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环境工程
✓ 已验证
DOI
高影响因子
ENERGY & FUELS
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2025
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IF 5.3
Yuwan Zhu,Guangquan Wang,Kai Zong,Dongshun Deng
NH3 has attracted increasing attention as a fundamental material and promising hydrogen carrier. The uptake of NH3 from NH3-containing exhausted gas presents economic and environmental issues. In this study, [MEA][SCN] was paired with glycerol, acetamide, formamide, phenol (PhOH), ethylene glycol, urea, glycerolformal, or 1,3-dimethyl-2-imidazolidinone to construct deep eutectic solvents (DESs) for effective NH3 absorption and NH3/CO2 separation investigation. All of the [MEA][SCN]-based DESs exhibited good NH3 absorption and separation performance. Notably, [MEA][SCN]-PhOH (1:1) realized an atmospheric capacity of 0.2459 g of NH3·g–1 DES and NH3/CO2 selectivity of 194.53 at 303.15 K. Based on the experimental data, a new process for NH3 recovery from melamine tail gas using [MEA][SCN]-PhOH (1:1) (DES-M) was developed and simulated from operational parameters optimization, heat exchange network design, and economic evaluation. DES-M can recycle NH3 with purity of 99.6% and save 82.01% utility costs compared to the water scrubbing method. The heat integration network design in DES-M reduces 66.94% low-pressure steam and 9.00% separation costs. Specially, the optimized DES-M can exceed 59% after-tax rate of return using renewable energy.
研究领域:
化学工程
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环境科学
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产品关联
DOI
高影响因子
ENERGY & FUELS
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2024
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IF 5.2
Jia-tao Xiang,Jun-ting Li,Xiong Zhang,Han Zhang,Shao-hui Ren,Shi-hong Zhang
This study focused on the development of a novel process of H2O2/FeSO4 preoxidation combined with wet flue gas desulfurization (WFGD) postabsorption for simultaneous desulfurization and denitrification, and recovery of sulfur and nitrogen from flue gas. The results show that when no oxidant is added, the denitrification efficiency by WFGD is only 5.3%, while under the H2O2/FeSO4 preoxidation, the desulfurization and denitrification efficiency can reach 99.9% and 83.6%, respectively. When the liquid/gas ratio reaches 18 L·m–3, the desulfurization efficiency is nearly 100%, and the denitrification efficiency can reach 90.6% due to the increased liquid/gas contact area and improved heat and mass transfer. The absorption process of SO2 and NOx involves both physical and chemical absorption, which is dominated by physical absorption, and the absorption characteristics are multilayer absorption. The desulfurization products CaSO3 and CaSO4, and the denitrification products Ca(NO2)2 and Ca(NO3)2, are absorbed by the CaCO3 slurry. The Aspen Plus process simulation results show that the desulfurization and denitrification efficiencies are 99.5% and 89.6%, respectively, and the concentrations of SO2 and NOx in the flue gas are 21.4 mg·m–3 and 41.5 mg·m–3, respectively, which meet the ultralow emission standards. In addition, the H2O2/NO molar ratio, oxidation temperature, and SO2 concentration have an important effect on the NO conversion, which then affects the denitrification efficiency.
研究领域:
环境工程
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化学工程
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过程模拟
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产品关联
DOI
高影响因子
AICHE JOURNAL
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2025
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IF 4
Yulin Li,Qian Liu,Ke Wang,Kunchi Xie,Xiangyi Kong,Zhen Song,Zhiwen Qi,Hongye Cheng
Efficient separation of high water-content azeotropes such as 1-methoxy-2-propanol (PGME) and water is crucial but challenging. Herein, a green and low-energy hybrid extraction-distillation process was developed using dibutyl oxalate (DBO) as the extractant. Experimental evaluations revealed the superior performance of DBO with high selectivity and minimal solvent loss at various PGME concentrations. Mechanistic studies via molecular simulations and FT-IR analyses demonstrated that hydrogen bonding between the carbonyl group of DBO and the hydroxyl group of PGME drives the selective extraction. Process simulation indicated a 37.0% reduction in solvent circulation, 52.6% in energy consumption, and 57.9% in carbon footprint compared to conventional benzene-based azeotropic distillation. Life cycle assessment further confirmed the environmental benefits of DBO, highlighting its low toxicity, biodegradability, and renewable synthesis potential. This work presents a sustainable and cost-effective strategy not only for PGME-water separation but also for other high water-content azeotropes separation.
研究领域:
化学工程
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分离技术
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绿色化学
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工艺创新
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环境科学
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产品关联
DOI
高影响因子
ACS Sustainable Chemistry & Engineering
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2021
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IF 8.198
Jingli Han,Yuanyuan Fan,Gangqiang Yu,Xuzhao Yang,Yingying Zhang,Junfeng Tian,Guoxuan Li
The ethanol (EtOH) dehydration process using ionic liquids (ILs) as entrainers by extractive distillation integrated with a heat pump was systematically investigated from the molecular level to the process scale. [BMIM][Cl] was selected as the appropriate entrainer from a variety of [Cl]−-based ILs by achieving vapor–liquid equilibrium (VLE) experiments for binary systems of EtOH–IL and water (H2O)–IL. The VLE behavior of a ternary EtOH–H2O–IL system demonstrates that the azeotropic phenomenon of the binary EtOH–H2O system is effectively broken in the presence of IL. Moreover, the UNIFAC model was successfully extended to predict the VLE of the EtOH–H2O–IL system. The microscopic mechanism of the EtOH–H2O separation with [BMIM][Cl] as an entrainer at the molecular level was identified by performing molecular dynamics simulations. It is found that hydrogen bond interactions of EtOH/H2O–[BMIM]+ and −[Cl]− play crucial roles in breaking the azeotropic phenomenon. The equilibrium stage model for the ethanol dehydration process with [BMIM][Cl] as an entrainer was established, wherein the binary group interaction parameters of the UNIFAC model were embedded. The process simulation and optimization were performed at the industrial scale. The extractive distillation process intensified with the heat pump technology has better economic and environmental efficiencies when compared with the conventional one. The total annual cost and CO2 emission of the former are reduced by 27.01 and 80.46%, respectively, compared with those of the latter. In short, the process intensification technology for ethanol dehydration by using ILs as entrainers integrated with the heat pump proposed in this work is in line with sustainable chemical separation processes, which can be directly extended to other extractive distillation processes with ILs.
研究领域:
化学工程
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过程强化
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分离科学
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分子模拟
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DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2020
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IF 10.652
Ran An,Shengxin Chen,Ruirui Zhang,Fei Dai,Zhimao Zhou,Chunhu Li,Ruixia Liu,Weizhong An
An imidazole polymer (divinylbenzene-vinylimidazole) catalyst (P-DVB-VIM) was developed for production of the eco-friendly solvent propylene glycol methyl ether (PGME) by the propoxylation reaction of propylene oxide (PO) with methanol (ME). The catalyst was characterized in detail by scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and Brunauer-Emmett-Teller (BET) analysis. 1 H NMR was used to characterize the structural features of the catalyst precursor, i.e., the linear polymer of vinylimidazole (PVIM). An “electrophile nucleophile dual activation” ring-opening mechanism was proposed based on the “cooperative effect” of the reactant and PVIM. The catalytic performance was investigated and optimized at 100–130 ℃ using an autoclave batch reactor. The results reveal that the P-DVB-VIM shows excellent catalytic performance, exhibiting the highest turnover frequency (TOF) number at 120 °C within 45 min. The reaction kinetics was systematically studied using the pseudohomogeneous (PH) kinetic model. The kinetic parameters were determined by non-linear regression analysis of the experimental data. Validation of the model showed that the experimental data were in good agreement with the predicted outcomes. Moreover, based on the proposed kinetic model, steady-state simulations of the production of PGME in a fixed-bed reactor were carried out to determine the optimal design parameters, thus providing a useful guide for the design and production of PGME on the industrial scale.
研究领域:
化学工程
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催化
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有机化学
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过程工程
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2025
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IF 9
Zhenfan Wu,Jing Chen,Zezhi Chen,Huijuan Gong,Xiaofeng Guo,Lu Chen
Membrane separation, a green and efficient gas purification method, has been underexplored for removing volatile methyl siloxanes (VMS) from biogas. This study investigates the feasibility of removing VMS from biogas through polydimethylsiloxane (PDMS) membranes. Permeation tests revealed that PDMS membranes exhibit exceptional permeability to D4 (octamethylcyclotetrasiloxane, a representative VMS compound), with a permeance of 1492.37 GPU, significantly higher than for CH 4 and CO 2 . The selectivity values for D4/CH 4 and CO 2 /CH 4 were 75.26 and 9.80, respectively, demonstrating the membrane’s dual potential for D4 removal and CH 4 recovery. The permeation mechanism of D4 in PDMS was elucidated using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The results revealed that D4 permeation in PDMS is driven by favorable solubility compatibility, with dissolution being the rate-limiting step. Furthermore, the 40-hour continuous permeation test demonstrated the long-term stability of the PDMS membrane. Process simulation using PRO II software evaluated the engineering application of PDMS membranes for biogas purification, identifying a trade-off between maximizing D4 removal and minimizing CH 4 loss. To address this challenge, an optimized strategy was proposed through PDMS layer thickening. By increasing the thickness of the PDMS layer from 3.32 μm to 15.27 μm, the selectivity of the PDMS membrane for D4/CH 4 was enhanced. PRO II simulation results demonstrated that the thickened membrane could reduce the D4 concentration in simulated biogas from 50 mg/m 3 to 0.79 mg/m 3 , with a CH 4 loss rate of only 3.39 %, meeting the requirements for engineering applications. This study provides a novel and sustainable approach for removing siloxane from biogas, highlighting its potential for practical applications and future research.
研究领域:
膜科学
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环境工程
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化学工程
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材料科学
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可再生能源
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产品关联
DOI
高影响因子
Separations
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2025
·Vol. 12
·期 1
·12
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IF 2.7
Huajie Liu,Jun Fan,Weiping Liu,Yong Wang,Qiuhong Ai,Yonglin Li
The vapor–liquid equilibrium (VLE) data of the ternary system methanol–methyl formate–methylal was measured at atmospheric pressure using a modified Rose equilibrium kettle with vapor–liquid double circulation method. The experiment data were correlated with the NRTL, UNIQUAC, and Wilson activity coefficient model equations. The results shown that the root mean square deviation (RMSD) between the calculated and simulated values of the three models followed the order: UNIQUAC ≈ NRTL < Wilson, and except for the RMSD (T) in the range of 0.4–0.5, the others are less than 0.01. In addition, the NRTL model was selected to link with Aspen Plus software to simulate the separation process of polyformaldehyde (POM) waste liquid. The simulation results show that the methyl formate in POM waste stream can be purified by simple distillation, while the methylal separated from the POM waste liquid, which was affected by factors like the azeotropic behavior of binary components, necessitates a complex distillation process. Under optimal operating conditions, the recovery yield of methyl formate through direct distillation can reach 99.7%, with an economic benefit of 6960.1 CNY per ton of waste liquid. Although the economic benefit of the multi-component distillation reach 7281.2 CNY, the increase in the number of equipment and the complexity of the process have negative impacts.
研究领域:
化学工程
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分离过程
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过程模拟
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热力学
✓ 已验证
DOI
高影响因子
Geoenergy Science and Engineering
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2025
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IF 4.6
Muhammad Arqam Khan,Shaine Mohammadali Lalji,Moiz Ali Khan Sial,Areeba Batool,Mohsin Ayubi,Syed Imran Ali,Muhammad Mustafa,Mei-Chun Li
The increasing demand for sustainable carbon capture technologies necessitates the exploration of novel solvents for CO 2 absorption. Carbon Capture and Storage (CCS) is a critical technology for controlling greenhouse gas emissions and tackling climate change. This study investigated the efficiency of sodium alginate (Na-Alg) as a bio-based solvent in carbon capture technology using the simulation software, Aspen Plus. The model was developed to simulate the absorption of CO 2 in a tray column, and the performance of sodium alginate solution was analyzed using various key parameters, including temperature, pressure, and solvent flow rate, to maximize the carbon capture efficiency. The simulation was then validated with the help of existing literature and experimental data and was found to be in good correlation. The carbon capture efficiency of CO 2 was observed at 97 % using sodium alginate solution. The relations between process parameters and their influence on CO 2 capture were evaluated by applying response surface methodology, identifying optimal conditions at 10–20 °C, 10 bar pressure, and a solvent flow rate of 20–25 kmol/h. These findings highlight the potential of sodium alginate as an effective, eco-friendly solvent for CCS, offering both environmental and operational advantages. The study also demonstrates the utility of simulation and optimization techniques in enhancing CCS performance.
研究领域:
化学工程
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环境工程
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能源技术
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过程模拟
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY
·
2013
·Vol. 88
·期 8
·1523-1528
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IF 2.504
Shenfeng Yuan,Wendong Yang,Hong Yin,Zhirong Chen
Background Acetone and tetrahydrofuran are commonly used as solvents in the chemical industry. The separation of acetone–tetrahydrofuran mixtures is often faced in the pharmaceutical and special chemical industries. As acetone and tetrahydrofuran can form a minimum azeotrope, they cannot be separated by conventional distillation. But acetone and tetrahydrofuran are important organic raw materials and solvents, so the mixture should be separated for reuse . Results The process of continuous extractive distillation was used to separate the mixture of acetone (62% mass fraction) and tetrahydrofuran (38% mass fraction) using butyl ether as solvent. The characteristics of the continuous extractive distillation were simulated via ASPEN and experiments also showed the feasibility of separating the acetone–tetrahydrofuran mixture. Effects of the reflux mass ratio (R), mixture feed stage (FS), the solvent feed stage (SFS) on the extractive distillation column and the volume ratio of solvent to mixture (S/F) on the distillate mass fraction of acetone and bottom product mass fraction of acetone were investigated. The results of the extractive distillation simulation were verified by experiment data. With the following operation conditions for the extractive distillation column: number of theoretical plates 53; mixture feed at 24th plate; solvent feed at 7th plate, solvent to mixture ratio 3 and reflux mass ratio 3, the mass fraction of acetone in the distillate can reach 99% . Conclusions The process of continuous extractive distillation using butyl ether as solvent can separate the acetone–tetrahydrofuran mixture. The solvent to mixture ratio and reflux mass ratio are important factors that affect the mass fraction of the product. © 2013 Society of Chemical Industry
研究领域:
化学工程
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分离技术
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过程模拟
✓ 已验证
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2013
·Vol. 21
·期 3
·246-252
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IF 0.92
Like CHEN,Zhenhao XI,Zhen QIN,Ling ZHAO,Weikang YUAN
Based on the kinetic and thermodynamic equations, a comprehensive mathematical model for the continuous esterification process of polyester polyols was developed, which was carried out in an innovational bubbling reactive distillation tower (BRDT) at atmospheric pressure. In this new type of reactor, direct esterification between ethylene glycol and adipic acid was accomplished efficiently and rapidly. A bench BRDT with the height of 2 m was applied for the esterification process of poly (ethylene adipate) (PEA). In the continuous operation, linear oligomers were discharged from the bottom of the column, while water passed a few column trays and a packing section as a condensation byproduct. The influence of major operating conditions on reactor performance was also simulated. Simulation results were in good agreement with experimental data, providing a strategy for developing and optimizing this process.
研究领域:
化学工程
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高分子科学
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过程模拟
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反应工程
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）