SEPARATION AND PURIFICATION TECHNOLOGY
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2024
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IF 8.1
Bin Liu,Yanan Yu,Zijian Liu,Zhe Cui,Wende Tian
In this study, a quantitative structure–property relationship (QSPR) model has been designed based on machine learning (ML) to offer a new method to accurately predict carbon dioxide (CO 2 ) solubility in aqueous amine solutions. Molecular descriptors are used to denote representative features of the amine molecular structure supplemented with amine solution concentration, CO 2 partial pressure, and temperature as inputs to the model. The coefficient of determination ( R 2 ) of the well-trained ML model reaches 0.971, and the average absolute deviation (AAD) of independent experimental validation is 4.785 %, effectively demonstrating the model’s reliability and generalization performance. Finally, SHapley Additive exPlanations (SHAP) is adopted to reveal the contribution of different features to the model predictions, making the model more transparent and interpretable. Overall work provides a novel, low-cost, efficient method to predict equilibrium CO 2 solubility in aqueous amine solution and offers a new perspective in developing advanced amine for CO 2 capture.
研究领域:
化学工程
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环境科学
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数据科学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2011
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IF 2.089
Jun Li,Yinmei Ye,Lifang Chen,Zhiwen Qi
The solubilities of CO2 in solvent poly(ethylene glycols) (PEGs) with molecular weights of 150, 200, 300, and 400 were measured over the range of pressure from (100 to 1200) kPa and temperature from (303.15 to 333.15) K. Henry's constant was obtained by linear fitting of the experimental data, and thermodynamic properties of solutions were calculated from the correlation of Henry's constant. It indicates that the solubility of CO2 increases with increasing molecular weights of PEGs. Henry's constant based on mole fraction and the molality of CO2 in PEG400 vary from (4.78 to 7.09) MPa and (1.56 to 2.48) MPa·kg·mol–1 from (303.15 to 333.15) K, respectively.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2019
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IF 2.29
Hui Guo,Xiaoqin Shi,Shufeng Shen
Non-aqueous mixtures of monoethanolamine (MEA) with glycol ethers as low viscosity absorbents have potential advantages for CO 2 capture. In this work, physical solubility of N 2 O and CO 2 in glycol ethers (2-methoxyethanol and 2-ethoxyethanol) and their blends with MEA was measured and correlated at temperatures ranging from (293.15 to 333.15) K. Physical solubility of CO 2 in the blends was also estimated by N 2 O/CO 2 analogy method. A mathematic model based on the reaction mechanism was proposed to interpret the vapour-liquid equilibrium data for the systems of CO 2 /MEA/glycol ether solution. Results show that glycol ethers have greater ability to dissolve CO 2 than glycols and water. The apparent chemical equilibrium constant was obtained and correlated as a function of temperature by non-linear regression. The proposed model could reasonably fit the experimental data with an average absolute deviation within 10%. The heat of absorption of CO 2 in MEA/glycol ether systems was also calculated.
研究领域:
化学工程
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环境科学
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物理化学
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能源技术
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分离科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Xin Yin,Jing Wang,Shufeng Shen
The water-lean absorbent of dimethyl sulfoxide (DMSO)/2-(butylamino)ethanol (BAE)/H2O has recently been proposed for energy-efficient CO2 capture. The CO2/N2O analogy method can provide important fundamental data for its kinetic study. In this work, the physical solubility of N2O and CO2 in DMSO was measured in a static equilibrium cell at temperatures of (293.15–333.15) K. Solubility of N2O in BAE and the BAE/DMSO binary blends with 22.6, 34.9, and 61.8 mass % BAE was also determined. The effect of the water content on N2O solubility in the water-lean ternary blends with 61.8 mass % BAE was also discussed. The ratios of solubility of CO2 to N2O in polar solvents (i.e., DMSO and water) were found to be very close at temperatures of 323–333 K. Experimental solubility data and the ones calculated from the recommended correlation models match well with each other, with average absolute relative deviations within 0.9%.
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
JOURNAL OF MOLECULAR LIQUIDS
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2021
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IF 6.165
Xiaoqin Shi,Shufeng Shen
Nonaqueous secondary alkanolamine-based systems, replacing conventional water with 2-alkoxyethanols as cosolvents, have recently attracted much attention for an energy-efficient CO 2 capture process. In this work, physical solubility of N 2 O and CO 2 in 2-(methylamino)ethanol (MAE), 2-methoxyethanol (2-ME) and their blends was measured and correlated at temperatures ranging from (283.2 to 333.2) K. Vapor-liquid equilibrium (VLE) data for the CO 2 + MAE + 2-ME system at 7.8, 19.4 and 39.1 mass% MAE were also measured in a stirred equilibrium cell at temperatures of (313.2–393.2) K and CO 2 partial pressures up to 270 kPa. VLE data were represented by a modified Kent-Eisenberg model with an AARD of 12.6%. The apparent equilibrium constants considering the liquid nonideality were well correlated as a function of temperature, concentration of carbamate product and CO 2 loading.
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
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2022
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IF 3.119
Tiantian Ping,Qinghai Long,Shufeng Shen
Solubility of N2O and CO2 in pure 2-butoxyethanol (2-BE) was determined in a stirred equilibrium cell at temperatures ranging from 283.2 to 333.2 K and correlated as an exponential function of temperature. Ratios of solubility of CO2 to N2O in several reported solvents were found to be strongly dependent on the order of solvent dielectric constants. Solubility of N2O in 2-(butylamino)ethanol (BAE) and the binary blends of 2-BE and BAE was measured over the temperature range from 283.2 to 333.2 K and with BAE concentration from 6.5 to 65.4 mass%. N2O solubility data were well represented by correlation models with AARDs within 0.8%. Physical solubility of CO2 in a nonaqueous 2-BE/BAE system can be estimated using the N2O analogy method.
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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2022
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IF 4.654
Xianhang Jin,Enze Ren,Yun Yang
Nonaqueous absorbents for CO2 capture have attracted great attention in research institutes recently because of their many advantages, such as energy efficiency and noncorrosiveness. Novel nonaqueous single-phase and biphasic absorbents have been developed. In this work, to satisfy application requirements, the effects of solvents on nonaqueous absorbents’ phase separation behavior and CO2 solubility were clarified. The nonaqueous absorbents comprising MEA and 26 kinds of solvents were investigated. The phase separation behavior after CO2 absorption, CO2 solubility, and CO2 cyclic capacity of nonaqueous absorbents were studied. The solvent polarity parameter ET(30) and the dielectric constant of solvents mainly affected the phase separation behavior and CO2 solubility of nonaqueous absorbents, respectively. The nonaqueous absorbent comprising a solvent with an ET(30) value larger than 50 kcal/mol maintained a single phase after CO2 absorption. The CO2 solubility of nonaqueous absorbents had a good positive relation with the dielectric constant of solvents. Moreover, nonaqueous absorbents comprising ethylene glycol monoethyl ether exhibited the optimal CO2 cyclic capacity and heat of CO2 absorption. In comparison to 30% MEA/H2O, the CO2 cyclic capacity of the nonaqueous absorbent increased by 51.8%, and the heat of CO2 absorption decreased by 35.4%.
研究领域:
化学工程
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环境科学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Yahui Gao,Chuanyan Li,Shuqian Xia,Peisheng Ma
In this work, the solubility of CO 2 in three binary hydrocarbon mixtures of different molecular structures, hexane + cyclohexane, cyclopentane + ethylbenzene and toluene + undecane at 313.15 K, 343.15 K, 373.15 K and pressures up to 13.83 MPa were measured. The solubility measurements were undertaken in the designed apparatus. The experimental results show that the solubilities of CO 2 in the binary hydrocarbon mixtures are mainly affected by the molecular structure and carbon numbers of hydrocarbon. The more ratios of high-carbon hydrocarbon in the mixtures, the lower solubility of CO 2 is. The experimental data were compared with the calculated results of PR and PSRK models. The average absolute relative deviations of bubble pressure were 2.54%–5.66% and 1.45%–7.66%, respectively. Both models gave satisfied results, while the PR was superior to PSRK when the interaction parameters of the relevant systems were provided. PRSK model can calculate the solubility data better near the critical region.
研究领域:
化学工程
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热力学
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石油工程
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2024
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IF 8.1
Ruqing Chong,Lingding Meng,Qiyong Liao,Zihui Meng,Wenfang Liu
Enzymatic CO 2 conversion represents a highly efficient, energy-conserving, and environmentally sustainable approach to mitigating the increasing pressure caused by huge carbon emissions and generating valuable products. However, several challenges associate with the process including the instability and recovery difficulty of free enzyme, as well as low solubility of CO 2 in mild conditions. Immobilizing enzyme on the amino-functionalized supports presents a viable solution to these issues. Considering the wide application of polymer hollow fiber membranes in the field of CO 2 gas–liquid membrane contactor and the characteristics of hydrophilic, biocompatible, and high specific surface area of silica nanoparticles, the amino-functionalized polyethylene (PE)-silica (APS) composite membranes were fabricated via different routes. The morphologies, the loading rates of modified SiO 2 and reusability of APS membranes were characterized for a crude screening. Following that, seven kinds of APS membranes were used as the carriers of formate dehydrogenase (FDH) that could catalyze the reduction of CO 2 to formate, and their immobilization efficiency and catalytic performance were compared. The results show that 1# and 2# membranes based on carboxyl-modified PE with a loading rate of 5.5 %∼5.6 % and the reusability of above 99 % were more ideal carriers than others. The enzyme activity recovery rate of APS-immobilized FDH (FDH-APS) was separately 367 % and 256 %, proving the intensification action of carriers on the enzymatic reaction. After 10 cycles of use, the relative activity of two kinds of FDH-APS was around 70 % and 78 %, much higher than corresponding particles or membrane attached FDH (25.3 % and 20.4 %). After storage at 4 °C for 20 days, the relative activity of FDH-APS was 82.7 % and 81.0 %, while it was only 61.4 % for free enzyme.
研究领域:
材料科学
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生物技术
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环境工程
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化学工程
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2023
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IF 8.6
Rui Zhang,Yufan Li,Xinwei He,Yingjie Niu,Chao'en Li,Mohammad Waleed Amer,Francesco Barzagli
Mixing amines with different properties is considered a smart strategy for developing efficient aqueous solutions for reversible CO 2 capture. Specifically, dual-amine blends containing the tertiary amine 2-dimethylamino-2-methyl-1-propanol (2DMA2M1P) have proven to be particularly advantageous due to significantly lower regeneration costs compared to conventional sorbents. With the aim of formulating high-efficiency sorbents, in this work we evaluated the improvement in the CO 2 capture performance of such dual-amine blends by adding a further amine to form trio-amine systems: the use of three amines with different characteristics could further emphasize the advantages obtainable during both absorption and desorption. We formulated three new different aqueous solutions prepared by mixing 2DMA2M1P with the reaction rate promoter ethanolamine (MEA) and the absorption capacity promoter 2-amino-2-methyl-1-propanol (AMP) in different molar ratios. For each blend, the CO 2 solubility at equilibrium, the CO 2 absorption rate from a gaseous mixture, the regeneration rate at T = 373 K and the energy requirement for desorption were determined experimentally. In addition, to better understand the capture mechanism, 13 C NMR spectroscopy was employed to evaluate the speciation of each blend during the CO 2 absorption. Their CO 2 capture performance was compared with that of the benchmark aqueous MEA and two 2DMA2M1P-based dual-amine mixtures, obtained with the same procedure. As a finding, all formulated trio-amine blends have superior CO 2 equilibrium solubility and desorption performance compared with MEA 5 M. Noteworthy, the comparison with similar dual-amine systems highlighted the role of a suitable third amine in order to obtain enhance both absorption and desorption efficiencies. Among the formulated systems, MEA-2DMA2M1P-AMP (1:2:2) is potentially the most suitable to replace MEA in CO 2 capture processes after a careful cost-benefit analysis on larger scale systems.
研究领域:
化学工程
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环境科学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
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