Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits: The role of the adsorbed layers induced by different solid surfaces

Qin, Yao; Zhao, Nana; Zhu, Yudan; Zhang, Yumeng; Gao, Qingwei; Dai, Zhongyang; You, Yajing; Lü, Xiaohua

doi:10.1016/j.fluid.2019.112452

Cited by 12 publications

(12 citation statements)

References 42 publications

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“…Through MD simulation, Liu et al 35 In our previous simulation studies, we systematically focused on the spatial distribution and molecular orientations of different nanoconfined fluids (water, alcohol, and ionic aqueous solutions) induced by solid interfaces with different hydrophilicities and identified the influence of special fluid molecular arrangements on their properties, such as flow and lubricity. 16,36,37 For [BMIM][PF 6 ], we found that nanoconfined ILs can exhibit a pronounced layered spatial distribution and that each layer has distinct characteristic microstructures. 38…”

Section: Introductionmentioning

confidence: 99%

“…In our previous simulation studies, we systematically focused on the spatial distribution and molecular orientations of different nanoconfined fluids (water, alcohol, and ionic aqueous solutions) induced by solid interfaces with different hydrophilicities and identified the influence of special fluid molecular arrangements on their properties, such as flow and lubricity. ,, For [BMIM][PF 6 ], we found that nanoconfined ILs can exhibit a pronounced layered spatial distribution and that each layer has distinct characteristic microstructures . Our previous work suggested that the hydrophilicity of the solid interface and the thicknesses of films containing different layers are two influencing factors that are important for exploring the effect of nanoconfined [HMIM][Tf 2 N] microstructures on gas absorption performance.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption

Jin

Song

Gao

et al. 2022

Ind. Eng. Chem. Res.

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The abnormal intensification of gas absorption in nanoconfined ionic liquid (IL) systems has been receiving everincreasing attention. In this work, grand canonical Monte Carlo and molecular dynamics simulations were performed for the systematic investigation of CO 2 and H 2 S absorption by 1-hexyl-3methylimidazolium bis(trifluoromethylsulfonyl)imide nanoconfined within different slits [graphene and rutile( 110)]. The absorption mechanisms within different slits were greatly dependent on the solid interface-induced microstructures (spatial distribution and molecular orientation) of ILs. Within graphene slits, imidazole rings were mainly oriented parallel to the solid substrate, and IL stacking tightened such that gas absorption was dominated by the effect of the anions of ILs. By contrast, within rutile slits, the imidazole rings of ILs were mainly tilted on the solid surface because of the interfacial interaction. This orientation accounted for the large free volume that dominated the intensification of the absorption of both gases.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption

Jin

Song

Gao

et al. 2022

Ind. Eng. Chem. Res.

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“…By contrast, few MD studies on binary‐component systems composed of alcohols/water solutions exist. In our previous works, we systematically evaluated the equilibrium microstructures of different types of the alcohol–water mixtures (methanol, ethanol, 1‐propanol, 1‐butanol, and glycerol) near the solid interface for different materials (graphene, graphene oxide, MXene, and TiO 2 ) 33–35 . We found that the intermiscibility of the alcohol–water solutions within occured in the two‐dimensional slit near the surface changes.…”

Section: Introductionmentioning

confidence: 99%

Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface‐induced microstructure of fluid molecules

et al. 2022

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Molecular dynamics simulations are performed to investigate the solid surface‐induced microstructure and friction coefficient of glycerol aqueous solutions with different water contents confined in graphene and FeO nanoslits. Results show that the friction coefficient of glycerol aqueous solutions confined in both nanoslits presents similar nonlinear variation tendencies with increasing water content, but their lowest value and the corresponding water contents differ. Distinctive microstructures of the near‐surface liquid layer induced by surfaces with different hydrophilicity are responsible for their difference in lubrication. The sliding primarily occurs at the solid–liquid interface for the hydrophobic graphene nanoslit owing to almost the same velocity difference in fluid molecules. By contrast, the sliding mainly occurs at the liquid–liquid interface for the hydrophilic FeO nanoslit because of the large velocity difference in fluid molecules. The weaker the interaction force at the sliding position, the lower the friction coefficient.

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Section: Introductionmentioning

confidence: 99%

“…Molecular dynamics (MD) simulations, on the other hand, have been of great help in the interpretation of experimental results and in providing a microscopic picture of the structure and the dynamics of mixtures in confinement. − Specifically for alcohol–water mixtures, a layered structure of the mixture is typically observed within nanopores. This behavior appears to be independent of pore shape (cylindrical or slit), with the position of the alcohol layer depending directly on the hydrophobicity of the pore walls. − Analogously, it was observed that an inhibited diffusion for both alcohol and water molecules stemmed from the structuring induced by confinement. This behavior has, in turn, been associated with a coordinated movement of both components. ,, For alcohol–water solutions confined in hydrophobic matrices, be it a nanotube or a slit structure, it has been reported that the smaller the radius or wall separation, the greater the enrichment of alcohol inside the confined phase. ,,, Also, the longer the hydrophobic chain of the alcohol, the higher the amount aborbed .…”

Section: Introductionmentioning

confidence: 99%

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase

2022

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It is well-known that the thermodynamic, kinetic and structural properties of fluids, and in particular of water and its solutions, can be drastically affected in nanospaces. A possible consequence of nanoscale confinement of a solution is the partial segregation of its components. Thereby, confinement in nanoporous materials (NPM) has been proposed as a means for the separation of mixtures. In fact, separation science can take great advantage of NPM due to the tunability of their properties as a function of nanostructure, morphology, pore size, and surface chemistry. Alcohol–water mixtures are in this context among the most relevant systems. However, a quantitative thermodynamic description allowing for the prediction of the segregation capabilities as a function of the material-solution characteristics is missing. In the present study we attempt to fill this vacancy, by contributing a thermodynamic treatment for the calculation of the partition coefficient in confinement. Combining the multilayer adsorption model for binary mixtures with the Young equation, we conclude that the liquid–vapor surface tension and the contact angle of the pure substances can be used to predict the separation ability of a particular material for a given mixture to a semiquantitative extent. Moreover, we develop a Kelvin-type equation that relates the partition coefficient to the radius of the pore, the contact angle, and the liquid–vapor surface tensions of the constituents. To assess the validity of our thermodynamic formulation, coarse grained molecular dynamics simulations were performed on models of alcohol–water mixtures confined in cylindrical pores. To this end, a coarse-grained amphiphilic molecule was parametrized to be used in conjunction with the mW potential for water. This amphiphilic model reproduces some of the properties of methanol such as enthalpy of vaporization and liquid–vapor surface tension, and the minimum of the excess enthalpy for the aqueous solution. The partition coefficient turns out to be highly dependent on the molar fraction, on the interaction between the components and the confining matrix, and on the radius of the pore. A remarkable agreement between the theory and the simulations is found for pores of radius larger than 15 Å.

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Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits: The role of the adsorbed layers induced by different solid surfaces

Cited by 12 publications

References 42 publications

Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption

Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption

Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface‐induced microstructure of fluid molecules

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase

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