Molecular mechanism and extraction performance evaluation of diethylene glycol-based DES for extraction desulfurization process of fuel oil

Zhang, Wanxiang; Dai, Yasen; Xing, Jiafu; Chen, Zhengrun; Liu, Xingyi; Cui, Peizhe; Zhu, Zhaoyou; Gao, Jun; Wang, Yinglong

doi:10.1016/j.molliq.2022.118785

Cited by 13 publications

(5 citation statements)

References 43 publications

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“…MD simulations were performed with GROMACS 2022.6 software to analyze the absorption process of alcohols by ILs at 303.15 K and 1 atm . The generalized AMBER force field (GAFF) was adopted in this work due to its ability to accurately describe the IL-related system.…”

Section: Modeling and Methodsmentioning

confidence: 99%

“…MD simulations were performed with GROMACS 2022.6 software to analyze the absorption process of alcohols by ILs at 303.15 K and 1 atm. 37 The generalized AMBER force field (GAFF) was adopted in this work due to its ability to accurately describe the IL-related system. The Multiwfn 3.8 program was used to calculate the restrained electrostatic potential (RESP) of atom charges, and the Sobtop program was used to get the parameters of GAFF.…”

Section: Molecular Thermodynamics Calculation Quantum Chemical Calcul...mentioning

confidence: 99%

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Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

Shang,

Xu,

et al. 2024

ACS Sustainable Chem. Eng.

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In green and sustainable chemical development, the efficient capture of volatile organic compounds (VOCs) with novel green solvents is recognized as an excellent potential research direction. This study proposes a novel method to efficiently absorb alcohols (ethanol, n-propanol, and isopropyl alcohol) in VOCs emitted from printing factories by ionic liquids (ILs). The COSMO-RS model screened 256 ILs with Henry's law constant and selectivity coefficient as separation performance indexes. 1-(2-Hydroxyethyl)-3-methylimidazolium hexafluorophosphate ([HEMIM][PF 6 ]) is the most potential absorbent. The absorption performance and interaction mechanism of [HEMIM][PF 6 ] on ethanol, n-propanol, and isopropyl alcohol were investigated with a combination of calculation thermodynamics, molecular dynamics, and gas absorption experiments. The alcohol absorption experiments and regeneration experiments of ILs were performed at different IL flow rates, and the results demonstrated that ILs possessed excellent stability and regenerative properties. The excess enthalpy analysis demonstrated the thermodynamic feasibility of capturing alcohol molecules with ILs. Molecular surface electrostatic potential analysis was performed to obtain binding sites for intermolecular interactions. The spatial distribution function revealed the spatial distribution of ILs around alcohol molecules from the perspective of clustered macromolecules. This work provides theoretical insights into molecular thermodynamics and kinetics for developing novel ILs for VOC purification.

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Section: Modeling and Methodsmentioning

confidence: 99%

Section: Molecular Thermodynamics Calculation Quantum Chemical Calcul...mentioning

confidence: 99%

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

Shang,

Xu,

et al. 2024

ACS Sustainable Chem. Eng.

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“…24 DESs are simple and low-cost designable solvents that can be applied to different fields such as extraction and absorption through DESs screening schemes. 25 However, for SO 2 capture, the screening schemes for new types of absorbents such as ILs and DESs are still under research. Mixed solutions have also been tried as an absorbent.…”

Section: Introductionmentioning

confidence: 99%

“…Wang et al used ILs to remove CO 2 and H 2 S from synthesis gas with good results, demonstrating the potential of ILs in large-scale capture of acidic gases . DESs are simple and low-cost designable solvents that can be applied to different fields such as extraction and absorption through DESs screening schemes . However, for SO 2 capture, the screening schemes for new types of absorbents such as ILs and DESs are still under research.…”

Section: Introductionmentioning

confidence: 99%

An Overview of Flue Gas SO₂ Capture Technology Based on Absorbent Evaluation and Process Intensification

Xie,

Wang,

Liu

et al. 2024

Ind. Eng. Chem. Res.

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Highly efficient and low-energy SO 2 capture technology is a key measure to control SO 2 pollution and sulfur supply side and demand-side balancing. This paper reviews the current development of SO 2 capture technology by chemical absorption from two aspects of absorbent and process enhancement. The SO 2 absorption mechanism of various absorbents are first described, and it was divided into aqueous solvents and nonaqueous solvents. Four prediction models for the SO 2 absorption capacity of different absorbents are proposed, providing an effective tool for the selection of efficient and low-energy absorbents. The advantages, bottlenecks, and development directions of each absorbent are analyzed. The diversity of organic amines provides a possibility for enhancing the market competitiveness of organic amine aqueous solutions in aqueous solvents, while the high energy consumption in the absorbent regeneration process is a disadvantage. The ionic amino acid aqueous solution reduces the volatilization of the effective components of the absorbent and has better SO 2 absorption potential than the organic amine aqueous solution. The greatest advantage of the nonaqueous solvents is the avoidance of ineffective latent heat consumption. High-throughput screening has become a bridge for the application of aqueous and nonaqueous solvents to industrial SO 2 capture processes. Finally, the application potential of a process intensification strategy in SO 2 capture technology is discussed, in which solvent intensification can avoid latent heat consumption, equipment intensification can improve the efficiency of gas−liquid mass transfer and process matching can recover the available energy of SO 2 capture system. The comprehensive evaluation of SO 2 capture process based on various absorbents is the primary task to promote the development of promising absorbents. It is hoped that this paper can provide reference for the development of SO 2 capture processes.

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“…Both NMP and DMF are on the REACH list of substances of very high concern (SVHC); still, they are used as extraction solvents in several extraction processes. They can be used for liquid–liquid extraction (LLX) of aromatics from mixtures of aliphatic hydrocarbons − or for desulfurization of diesel. − The use of NMP and DMF in these applications could possibly be substituted by several safer solvents such as sulfolane, ,, organic carbonates, ,− γ-valerolactone, N -formylmorpholine, − glycols, − furfural, , ionic liquids − and deep eutectic solvents. ,− …”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Properties and Phase Equilibria of Dihydrolevoglucosenone and Its Mixtures with Hydrocarbons

Jeřábek,

Štejfa,

Klajmon

et al. 2023

J. Chem. Eng. Data

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Thermodynamic and computational study of a biomass-derived solvent dihydrolevoglucosenone (DLG) and its mixtures with hydrocarbons is presented in this work. Density and dynamic viscosity of DLG were measured within the temperature range of 293.15−353.15 K. Phase behavior of DLG above 183 K was analyzed using heat-flux differential scanning calorimetry, providing data on its melting temperature and enthalpy of fusion. Heat capacity of DLG was measured using a Tian-Calvet calorimeter at temperatures between 253 and 353 K. Two static apparatuses were utilized to measure the vapor pressure of DLG in the temperature range of 253−363 K. A thermodynamically consistent description was achieved by simultaneous correlation of experimental values of phase behavior, heat capacities, vapor pressures, and theoretical calculations. Liquid−liquid equilibria (LLE) data in four binary DLG and hydrocarbons (n-hexane, cyclohexane, n-decane, and ntetradecane) systems were determined using a combination of volumetric, cloud-point, and direct analytical methods. The obtained LLE data were employed to thermodynamically describe the binary mixtures using the nonrandom two-liquid (NRTL) equation and estimate critical points using the Extended-Scaling Law (ESL) equation. Furthermore, the pure-component data developed in this work were used to determine two new sets of parameters for DLG within the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state: one with and one without the explicit inclusion of the dipole moment of DLG in the model theory. In addition, one more set of parameters for DLG developed earlier by other authors was included. PC-SAFT with all three parameter sets was then examined in terms of its performance regarding the description of the LLE in the systems studied. Both correlations (with optimized k ij ) and pure predictions (k ij = 0) were considered and discussed. Interestingly, it appears that the better PC-SAFT with a particular parameter set for DLG performs for the properties of pure DLG, the worse are the results for the LLE in the DLG + hydrocarbon systems. For example, PC-SAFT with the nonpolar parameters for DLG provided more accurate results for pure DLG than its polar counterparts, while it quantitatively failed for the LLE.

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Molecular mechanism and extraction performance evaluation of diethylene glycol-based DES for extraction desulfurization process of fuel oil

Cited by 13 publications

References 43 publications

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

An Overview of Flue Gas SO₂ Capture Technology Based on Absorbent Evaluation and Process Intensification

Thermodynamic Properties and Phase Equilibria of Dihydrolevoglucosenone and Its Mixtures with Hydrocarbons

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Molecular mechanism and extraction performance evaluation of diethylene glycol-based DES for extraction desulfurization process of fuel oil

Cited by 13 publications

References 43 publications

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

An Overview of Flue Gas SO2 Capture Technology Based on Absorbent Evaluation and Process Intensification

Thermodynamic Properties and Phase Equilibria of Dihydrolevoglucosenone and Its Mixtures with Hydrocarbons

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An Overview of Flue Gas SO₂ Capture Technology Based on Absorbent Evaluation and Process Intensification