Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal

Ding, Zhezheng; Fang, Timing; Zhou, Guohui; Tang, Xiao; Liu, Xiaomin

doi:10.1016/j.molliq.2022.120719

Cited by 5 publications

(7 citation statements)

References 77 publications

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“…345,346 Li et al used DFT to investigate the Molecular-level mechanism of EDS (TS, BT, and DBT as model S compounds) using [BMIM][AlCl 4 ] as the extractant. 347 Ding et al 348 used DFT to probe the microscopic intermolecular interaction during EDS with the Metal-based IL N-methylpyrrolidone (NMP)−FeCl 3 . The model oil comprised TS, 1−octene, toluene, cyclohexane, and cyclohexene.…”

Section: First Proposed To Use Several Pyridiniumbased Ils [Bpy][no 3...mentioning

confidence: 99%

“…Ding et al used DFT to probe the microscopic intermolecular interaction during EDS with the Metal-based IL N -methylpyrrolidone (NMP)–FeCl 3 . The model oil comprised TS, 1–octene, toluene, cyclohexane, and cyclohexene.…”

Section: Heterocyclic Compound Extraction Using Ilsmentioning

confidence: 99%

“…Interaction analyses of (a) ESP of molecular vdW surfaces, (b) penetrated ESP, (c) IGMH maps, and (d) electron density difference of clusters based on the geometrical configuration optimized via DFT calculations. Reproduced with permission from ref . Copyright 2022 Elsevier.…”

Section: Heterocyclic Compound Extraction Using Ilsmentioning

confidence: 99%

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Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

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Separation and reaction processes are key components employed in the modern chemical industry, and the former accounts for the majority of the energy consumption therein. In particular, hydrocarbon separation and purification processes, such as aromatics extraction, desulfurization, and denitrification, are challenging in petroleum refinement, an industrial cornerstone that provides raw materials for products used in human activities. The major technical shortcomings in solvent extraction are volatile solvent loss, product entrainment leading to secondary pollution, low separation efficiency, and high regeneration energy consumption due to the use of traditional organic solvents with high boiling points as extraction agents. Ionic liquids (ILs), a class of designable functional solvents or materials, have been widely used in chemical separation processes to replace conventional organic solvents after nearly 30 years of rapid development. Herein, we provide a systematic and comprehensive review of the state-of-the-art progress in ILs in the field of extractive hydrocarbon separation (i.e., aromatics extraction, desulfurization, and denitrification) including (i) molecular thermodynamic models of IL systems that enable rapid large-scale screening of IL candidates and phase equilibrium prediction of extraction processes; (ii) structure–property relationships between anionic and cationic structures of ILs and their separation performance (i.e., selectivity and distribution coefficients); (iii) IL-related extractive separation mechanisms (e.g., the magnitude, strength, and sites of intermolecular interactions depending on the separation system and IL structure); and (iv) process simulation and design of IL-related extraction at the industrial scale based on validated thermodynamic models. In short, this Review provides an easy-to-read exhaustive reference on IL-related extractive separation of hydrocarbon mixtures from the multiscale perspective of molecules, thermodynamics, and processes. It also extends to progress in IL analogs, deep eutectic solvents (DESs) in this research area, and discusses the current challenges faced by ILs in related separation fields as well as future directions and opportunities.

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Section: First Proposed To Use Several Pyridiniumbased Ils [Bpy][no 3...mentioning

confidence: 99%

Section: Heterocyclic Compound Extraction Using Ilsmentioning

confidence: 99%

See 1 more Smart Citation

Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

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“…This knowledge is instrumental in gaining a comprehensive understanding of the separation process of aromatics. Quantum chemical methods, methodologies for investigating chemical phenomena based on the principles and techniques of quantum mechanics, have been applied to many fields with the development and improvement, − especially the complexation reaction. − Notably, density functional theory (DFT) has been employed to get an in-depth insight into the mechanisms involved in the separation of aromatics from naphtha. , …”

Section: Introductionmentioning

confidence: 99%

Separation of Aromatic Hydrocarbons from Straight-Run Naphtha by Bimetallic Halides

Tang,

Zheng,

Liu

et al. 2024

Energy Fuels

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The separation of aromatic hydrocarbons from straight-run naphtha is crucial for the optimal utilization of naphtha resources in the petrochemical industry. Bimetallic halides exhibit excellent performance in aromatic separation from straightrun naphtha. Therefore, it is highly significant to investigate the complexation mechanism and aromatic separation mechanism for bimetallic halide selection and further separation performance enhancement. In this study, CuAlCl 4 and Sn(AlCl 4 ) 2 were used in the separation of aromatics from naphtha and exhibited excellent performance. The complexation mechanism of bimetallic halidearomatic complexes was elucidated by XAFS, FT-IR, and density functional theory. The results unveiled that bimetallic halides could coordinate with only one aromatic ring. The geometric structures, bonding characteristics, and weak interaction between bimetallic halides and hydrocarbons were analyzed by a series of wavefunction analysis methods. The results indicated that there was π complexation between bimetallic halides and aromatics, in which s and d orbitals of Cu(I) ion and s and p orbitals of Sn(II) ion played an important role. Meanwhile, there was weak hydrogen bonding interaction between bimetallic halides and aliphatic hydrocarbons. The directional complexation between bimetallic halides and aromatics was the essential reason for aromatic separation.

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“…In such cases, quantum chemical calculations can provide accurate simulation on degradation pathways, including/ excluding NDM, of target pollutants. 20 The molecular structure of degradation products can be determined to estimate their toxicity based on a quantitative structure-activity relationship (QSAR) model. In this work, the OH-initiated degradation process of IBU in the presence of various NDM molecules, including H 2 O, NH 3 , CH 3 OH, C 2 H 5 OH, HCOOH and CH 3 COOH, was studied using density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions

Ding,

Zhang,

Fang

et al. 2023

Phys. Chem. Chem. Phys.

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Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal

Cited by 5 publications

References 77 publications

Hydrocarbon Extraction with Ionic Liquids

Hydrocarbon Extraction with Ionic Liquids

Separation of Aromatic Hydrocarbons from Straight-Run Naphtha by Bimetallic Halides

New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions

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Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal

Cited by 5 publications

References 77 publications

Hydrocarbon Extraction with Ionic Liquids

Hydrocarbon Extraction with Ionic Liquids

Separation of Aromatic Hydrocarbons from Straight-Run Naphtha by Bimetallic Halides

New insights into the degradation mechanism of ibuprofen in the UV/H2O2 process: role of natural dissolved matter in hydrogen transfer reactions

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New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions