Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations

Jahanbakhsh-Bonab, Parisa; Esrafili, Mehdi D.; Ebrahimzadeh, Alireza Rastkar; Sardroodi, Jaber Jahanbin

doi:10.1016/j.molliq.2021.116716

Cited by 30 publications

(10 citation statements)

References 77 publications

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“…As a result, the formed eutectic mixture has a lower melting point than the pure HBD and HBA. Furthermore, DESs have higher thermal stability and biodegradability and lower vapor pressure compared to conventional organic solvents. , Because of these unique properties, DESs have been used in a variety of chemistry fields, including gas separation, − nanotechnology, , electrochemistry, , and polymerizations. − …”

Section: Introductionmentioning

confidence: 99%

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

2022

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Deep eutectic solvents (DESs) are green solvents that have been considered as promising alternatives to conventional volatile organic solvents. In this work, we employed molecular dynamics simulations to examine the effect of external electric fields (EEFs) on the structural and transport properties of DESs comprising a 2:1 molar ratio of glycerol (Gly) and choline chloride (ChCl). Our calculated physicochemical properties such as viscosity, self-diffusion coefficient, isothermal compressibility, and density of DESs in the absence of EEFs are consistent with the reported experimental data. We calculate the radial distribution function (RDF), coordination number, and the number of hydrogen bonds to study the arrangement of DES species under EEFs with more details at the microscopic level. Furthermore, we obtain the EEF effects on the mean-square-displacement (MSD), self-diffusion coefficient, isothermal compressibility, ionic transference numbers, and viscosity. Our study shows that there is no discernible difference in the position of the first maximum peak of RDFs following EEF application. In addition, applying the EEF leads to an increase and a decrease in the self-diffusion coefficient of DES species and viscosity, respectively, compared to those in DES with no EEF. We find that the movement's correlation of Gly and Cl reduces with the increasing strength of EEF. We believe that our findings could increase our knowledge in the application of DESs in the designing of novel green solvents.

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Section: Introductionmentioning

confidence: 99%

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

2022

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“…It is apparent that different species have different diffusive regimes. Additionally, the self-diffusion coefficient of the investigated DES species is determined using the Einstein relation (eqn (7)).…”

Section: Self-diffusion Coefficientmentioning

confidence: 99%

“…DESs have many applications in various fields such as electrochemistry, medicine and pharmacology, biotechnology and bioengineering, and extraction/preconcentration processes. [7][8][9][10] Tiecco et al 11 reported novel chiral DESs composed of camphor sulfonic acid and ((S)-and (R)-N,N,Ntrimethyl-(1-phenylethyl))ammonium methane sulfonate. They examined the structural properties of chiral DESs and investigated their capability in the reaction media.…”

Section: Introductionmentioning

confidence: 99%

Assessment of the properties of natural-based chiral deep eutectic solvents for chiral drug separation: insights from molecular dynamics simulation

Jahanbakhsh-Bonab

Pazuki

Sardroodi

et al. 2023

Phys. Chem. Chem. Phys.

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“…Nowadays, two-dimensional materials, such as graphene, have received widespread research and attention in gas detection and absorption. − However, graphene exhibits some drawbacks, such as toxicity and zero band gap, which limit its practicality and sensing performance . Therefore, finding new two-dimensional materials with better and more suitable performance is an urgent need for scientists. − In recent years, the gas sensing performance of new two-dimensional materials has been widely studied. − Abbasi et al studied the adsorption behavior of SO x molecules on pure ZnO and N-doped ZnO nanoparticles, revealing the improvement of adsorption behavior of nitrogen-doped nanoparticles as innovative gas sensors for SO x detection in the environment . Wang and Wang investigated the adsorption of small gas molecules on SnS 2 monolayers adsorbed with Au and Pt .…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Metal (Ag, Au, Pt)-Modified SnS₂ for Adsorption of SF₆ Decomposition Gases in Gas-Insulated Switchgear

Wang,

Gui,

Yang

et al. 2024

Langmuir

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In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS 2 toward SF 6 decomposition gases (SOF 2 , SO 2 F 2 , SO 2 , H 2 S) in gas-insulated switchgear was studied by analyzing the adsorption structure, band structure, charge transfer, and density of states based on density functional theory. The results show that the adsorption of the four target gases on pristine SnS 2 belongs to weak physical adsorption. Compared with the pristine SnS 2 , the adsorption energy of the transition metal atom-modified SnS 2 monolayer has been improved to a certain extent and the adsorption capacity of these four gases on the transition metal atommodified SnS 2 monolayer has obviously improved. Moreover, the recovery time of Ag-SnS 2 /SOF 2 , Ag-SnS 2 /SO 2 F 2 , Au-SnS 2 /SOF 2 , Au-SnS 2 /SO 2 F 2 , and Pt-SnS 2 /SO 2 F 2 is too short, indicating that these conditions have poor adsorption capacity and sensitivity to SF 6 decomposition gases and are not suitable as detection materials for these gases. According to the different changes in conductivity during adsorption, it provides a feasible solution to detect each SF 6 decomposition gas. This theoretical study effectively explained the adsorption and sensing properties between the metal-modified monolayers and gases.

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Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations

Cited by 30 publications

References 77 publications

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

Assessment of the properties of natural-based chiral deep eutectic solvents for chiral drug separation: insights from molecular dynamics simulation

DFT Study of Metal (Ag, Au, Pt)-Modified SnS₂ for Adsorption of SF₆ Decomposition Gases in Gas-Insulated Switchgear

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Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations

Cited by 30 publications

References 77 publications

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

Assessment of the properties of natural-based chiral deep eutectic solvents for chiral drug separation: insights from molecular dynamics simulation

DFT Study of Metal (Ag, Au, Pt)-Modified SnS2 for Adsorption of SF6 Decomposition Gases in Gas-Insulated Switchgear

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Product

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DFT Study of Metal (Ag, Au, Pt)-Modified SnS₂ for Adsorption of SF₆ Decomposition Gases in Gas-Insulated Switchgear