Probing the energy landscapes and adsorption behavior of asphaltene molecules near the silica surface: Insights from molecular simulations

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2024-11-29 DOI:10.1016/j.fluid.2024.114295

Shubham Chobe, Prashil Badwaik, Ateeque Malani

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Abstract

Enhanced oil recovery (EOR) is a promising solution to meet the increasing energy demands. However, the efficiency of EOR processes is hindered by the deposition and precipitation of heavy oil components, such as asphaltenes, at various stages of oil extraction. Therefore, a detailed understanding of asphaltene molecules (AMs)–rock interactions is important for designing novel solvents and enhancing the efficiency of existing solvents in oil recovery. Using molecular dynamics simulations, we have investigated the structural and energetic behavior of model AMs in dodecane solvent near the silica surface representing the sandstone reservoirs. We obtained the potential of mean force of AMs (containing three island-type and two archipelago-type AMs), calculated their adsorption–desorption barriers, and compared them among themselves and with solvent molecules. We found a competition between AMs and solvent, where AMs with higher configurational energy than the solvent molecules exhibit preferential surface adsorption. We observed that the heteroatom-surface interactions play a pivotal role in the adsorption of AMs, such that AMs with polar heteroatoms prefer to adsorb onto the surface. Further, the desorption barrier of AMs was found to be proportional to the number of hydrogen bonds formed. We observed that the AMs anchored to the surface through the aliphatic chains lie parallel, whereas those with heteroatom adopt an orientation nearly perpendicular to the surface.

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.