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Int J Mol Sci ; 22(15)2021 Jul 31.
Artigo em Inglês | MEDLINE | ID: mdl-34361016


Although small water clusters (SWCs) are important in many research fields, efficient methods of preparing SWCs are still rarely reported, which is mainly due to the lack of related materials and understanding of the molecular interaction mechanisms. In this study, a series of functional molecules were added in water to obtain small water cluster systems. The decreasing rate of the half-peak width in a sodium dodecyl sulfate (SDS)-water system reaches ≈20% at 0.05 mM from 17O nuclear magnetic resonance (NMR) results. Based on density functional theory (DFT) and molecular dynamics (MD) simulation calculation, it can be concluded that functional molecules with stronger negative electrostatic potential (ESP) and higher hydrophilicity have a stronger ability to destroy big water clusters. Notably, the concentrations of our selected molecule systems are one to two magnitudes lower than that of previous reports. This study provides a promising way to optimize aqueous systems in various fields such as oilfield development, protein stability, and metal anti-corrosion.

Interações Hidrofóbicas e Hidrofílicas , Simulação de Dinâmica Molecular , Dodecilsulfato de Sódio/química , Espectroscopia de Ressonância Magnética , Eletricidade Estática , Água/química
Int J Mol Sci ; 22(12)2021 Jun 16.
Artigo em Inglês | MEDLINE | ID: mdl-34208767


Promoting fluid transportation in porous media has important applications in energy, pedology, bioscience, etc. For this purpose, one effective way is to prevent swelling through surface modification; however, it is far from enough in real cases, such as ultra-low permeability reservoirs and tight oils. In this study, we considered the comprehensive effects of inhibiting clay swelling, flocculation performance, reducing water clusters and interfacial tension and developed a series of imidazole-based tetrafluoroborate ionic liquids (ILs) with different lengths of alkyl chains. Through measurements of anti-swelling rates, XRD, SEM, 17O NMR, molecular dynamics simulation, zeta potential, flocculation evaluation, interfacial tension and a core flooding experiment based on ultra-low permeability reservoirs, the relationships between the molecular structure and physicochemical properties of ILs have been revealed. Interestingly, one of the selected ILs, imidazole-based tetrafluoroborate ILs (C8-OMImBF4), shows excellent performance, which is helpful to design an effective strategy in promoting fluid transportation in narrow spaces.

Argila/química , Imidazóis/química , Líquidos Iônicos/química , Água/química , Algoritmos , Fenômenos Químicos , Modelos Moleculares , Modelos Teóricos , Conformação Molecular , Estrutura Molecular , Difração de Raios X
Molecules ; 25(5)2020 Mar 08.
Artigo em Inglês | MEDLINE | ID: mdl-32182670


The hydraulic fracturing technique remains essential to unlock fossil fuel from shale oil reservoirs. However, water imbibed by shale during hydraulic fracturing triggers environmental and technical challenges due to the low flowback water recovery. While it appears that the imbibition of fracturing fluid is a complex function of physico-chemical processes in particular capillary force which is associated with wettability of oil-brine-shale, the controlling factor(s) to govern the wettability is incomplete and the literature data in this context is missing. We thus measured the adsorption/desorption of asphaltenes on silica surface in the presence of brines using quartz crystal microbalance with dissipation (QCM-D). We detected zeta potential of asphaltene-brine and brine-silica systems and calculated the disjoining pressures of the asphaltene-brine-silica system in the case of different salinity. Moreover, we performed a geochemical study to quantify the variation of surface chemical species at asphaltene and silica surfaces with different pH values and used the chemical force microscope (CFM) method to quantify the effect of pH on intermolecular forces. Our results show that lowering salinity or raising pH reduced the adhesion force between asphaltene and silica surface. For example, at a pH value of 6.5, when the concentration of injected water is reduced from 1000 mM to 100 mM and 10 mM, the adhesion force decreased by approximately 58% and 66%, respectively. In addition, for the 100 mM NaCl solution, when the pH value increased from 4.5 to 6.5 and 9, the adhesion force decreased by approximately 56% and 87%, respectively. Decreased adhesion forces between asphaltene and the silica surface could promote the desorption of asphaltene from the silica surface, resulting in a negative zeta potential for both asphaltene-silica and brine-silica interfaces and a shift of wettability towards water-wet characteristic. During such a process, -NH+ number at asphaltene surfaces decreases and the bonds between -NH+ and >SiO- break down, to further interpret the formation of a thinner asphaltene adlayer on the rock surface. This study proposes a reliable theoretical basis for the application of hydraulic fracturing technology, and a facile and possible manipulation strategy to increase flowback water from unconventional reservoirs.

Hidrocarbonetos Policíclicos Aromáticos/química , Salinidade , Sais/química , Dióxido de Silício/química , Concentração de Íons de Hidrogênio