Understanding Model Crude Oil Component Interactions on Kaolinite Silicate and Aluminol Surfaces: Toward Improved Understanding of Shale Oil Recovery

Abstract

Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces : towards improved understanding of shale oil recovery.', Energy fuels., 32 (2). pp. 1155-1165.

Understanding Cationic Polymer Adsorption on Mineral Surfaces: Kaolinite in Cement Aggregates

“…Combined electronic structure/large-scale classical MD approaches have been used to study a range of cationic oligomers at clay mineral interfaces [13] and recent work has looked at closely coupled multi-scale modelling to go from accurate quantum simulations all the way through to macroscopic coarse-grained simulations [14]. Kaolinite has been studied using both quantum mechanical [12,[15][16][17], and classical molecular dynamics simulations [18][19][20], but not thus far in the context of its role in cement aggregates to the authors' knowledge To enable cleaner, more efficient chemistries to be designed for use in the aggregate sector, understanding of the role of polymer functional groups on the performance of inerting polymer mineral treatments needs to be gained at a molecular level. In this present work we undertake an experimental investigation to understand the effect of charged cationic and alcohol groups through contrasting a quarternary ammonium polymer with and without an alcohol group, and comparing it with poly-vinyl alcohol.…”

Oil Retention in Shales: A Review of the Mechanism, Controls and Assessment

“…The maximum adsorption capacity of calcite for extracted shale oil-asphaltene reaches only 2.16 mg/g (Mohammadi and Sedighi, 2013), and the adsorption capacity is relatively low, which may be related to the fact that calcite (a neutral mineral) generally exhibits no electric charge (Zhang et al, 2015). Among inorganic mineral components, clay minerals provide the main adsorption surfaces for shale oil (Li et al, 2016;Ning et al, 2020).Due to the difference in cation substitution mechanism, charge and layer charge among clay minerals, the adsorption capacity of various clay minerals or even different surfaces within the same clay minerals for oil is different: 1) Al 3+ in the montmorillonite crystal layer is replaced by divalent cations to generate a negative charge, which can attract Ca 2+ or Na + , while Si 4+ ions in the illite crystal layer are located on the lattice surface, and the negative charge due to Al 3+ substitution generates a greater attraction force to K + so that illite can adsorb more negative organic macromolecules (Zhang et al, 2015); 2) kaolinite with an octahedral-tetrahedral structure, which is different from that of other clay minerals, contains oil-wet silicate surfaces and water-wet alumina surfaces, and the adsorption capacity of oil components per unit area is 2.47 and 1.44 mg/m 2 , respectively (Tian et al, 2018). Moreover, different types of clay minerals have various specific surface areas, which may also affect adsorbed oil content (Zhu et al, 2012).…”

An Insight into Flotation Chemistry of Pyrite with Isomeric Xanthates: A Combined Experimental and Computational Study

“…Moreover, considering the importance of other flotation reagents in the flotation system, a simulation box with the dimensions of 22.03 × 22.03 × 46.05 Å 3 , containing copper sulfate as an activator and terpineol as a frother, was constructed. The MD simulations were carried out in NVT or NPT ensemble using the Hoover-Nosé algorithmaic at 298 K because the ensemble could not be ascertained on the basis of existing literatures [17,19,27,28]. The minimization was performed using the Smart algorithm that automatically combines appropriate features of the other available methods in a cascade [29].…”

“…The Ewald summation method [30] and a cut off of 1.25 nm were used to calculate the non-bonded interactions (Vander Waals and Coulomb interactions). Finally, 10 ns simulations were conducted to relax the system fully, and the trajectories of the last 1 ns were used for analysis [17]. Full details of simulation methods were given in the Supporting Information file.…”

“…In recent years, molecular dynamic (MD) simulations is a valuable tool to study the adsorption of surfactants on solid surfaces at the microscopic level [15][16][17], which makes it possible to accurately interpret the flotation chemistry of the collector on solid-water interface through constructing a computational model that tends to real flotation environment. Moreover, MD simulations can elucidate the dynamic characteristics of the flotation process [18].…”