Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

Abstract

. (2016) 'Wetting e ects and molecular adsorption at hydrated kaolinite clay mineral surfaces.', Journal of physical chemistry C., 120 (21). pp. 11433-11449. Further information on publisher's website:https://doi.org/10.1021/acs.jpcc.6b00187 Publisher's copyright statement: This document is the Accepted Manuscript version of a Published Work that appeared in nal form in The Journal of Physical Chemistry C, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see https://doi.org/10.1021/acs.jpcc.6b00187. Additional information:Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. do not adsorb to the silicate surface, yet adsorb to the hydroxyl surface through an anion exchange mechanism. Decanamine readily adsorbs to both silicate and hydroxyl surfaces, though the hydroxyl-amine interactions are mediated through water bridges.Once charged, the decanamine remains adsorbed to both surfaces, however, both interactions are ionically mediated, rather than through van der Waals and hydrogen bonds.Furthermore, protonated decanamine is observed to adsorb to the hydroxyl surface via anion bridges, a phenomenon that is typically associated with positively charged layered double hydroxides rather than negatively charged clay minerals.2

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

“…This can be contrasted with the silicate interface, where the alkyl chain can be observed bonded on and parallel to the kaolinite mineral surface, with the carboxylate head group oriented away from the surface. These results are consistent with the work of Underwood et al 33 On the silicate surface, the octadecanoic acid molecules are adsorbed with an almost parallel orientation to the silicate surface, with a gauche conformation, similar to the noctadecane molecules. The octadecanoic acid forms only one peak in the first adsorption layer, with five density peaks having values higher than that of the midplane (bulk) region and the density of the first layer is not higher than that of the second layer, owing to the competitive adsorption of n-octadecane.…”

“…Previous simulation studies of mineral-organic interfaces have been widespread and extensively studied in the past, such as quartz, [28][29][30] calcite, 31 montmorillonite, 32 kaolinite, 33 and muscovite. 34 Kaolinite often forms surface coatings in the inorganic pores of shale reservoirs, as well as forming pore filling aggregates and presents inter-particle and intra-particle pore surfaces.…”

The Water-Alkane Interface at Various NaCl Salt Concentrations: A Molecular Dynamics Study of the Readily Available Force Fields

“…No single force field (the input parameters for the MD simulation) is truly universal, and most MD studies of salinity induced wettability alterations combine at least three separate force fields without prior validation of their respective interfacial properties. Indeed, in the authors previous work 6 , 7 , the CGenFF 8 – 10 model of oil was combined with the TIP3Pc 8 water model and the ClayFF 11 force field to model the mineral surface without thorough appreciation of the interfacial properties in the system. Without prior validation of the interfacial properties at the mineral-oil, mineral-water and water-oil interface, the subsequent results of such MD simulations can be questioned.…”

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.…”