On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective

Greenwell, H. Christopher; Jones, William; Coveney, Peter V.; Stackhouse, Stephen

doi:10.1039/b506932g

Cited by 129 publications

(132 citation statements)

References 100 publications

Supporting

Mentioning

124

Contrasting

Unclassified

Order By: Relevance

“…5 As a result of their high surface area and cation exchange properties, these minerals, whether from natural deposits or synthetic analogues, have found multiple practical applications and have been extensively studied using both analytical laboratory based techniques as well as molecular simulations. [6][7][8] The surfaces of both zeolite and clay minerals present an interesting contrast to silicate minerals as surface bound exposed cations possess a large enthalpy of hydration and (depending on the cation) present water wetting domains, where as the silicate domains behave more akin to quartz, with hydrophobic properties. 9 Though the clay minerals with large cation exchange capacity are of significant interest, they constitute a far smaller fraction of total soil mineral content relative to the alumi-3 nosilicate kaolinite minerals.…”

Section: Introductionmentioning

confidence: 99%

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

2016

Self Cite

View full text Add to dashboard Cite

. (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

show abstract

Section: Introductionmentioning

confidence: 99%

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

2016

Self Cite

View full text Add to dashboard Cite

show abstract

“…Indeed, classical MD is one of the key techniques used to model clay systems in the literature. 20,21 The main disadvantage of classical MD simulations is the lack of bond breaking and bond formation, hence chemical reactions are impossible to model using classical MD without specialist forcefields. 22 The aim of the present study is to model the effects of double layer expansion, multicomponent ionic exchange, and pH levels on the absorption of organic oil molecules on smectite clay basal surfaces as a function of salt concentration using atomistic MD.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamic Simulations of Montmorillonite–Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery

et al. 2015

Self Cite

View full text Add to dashboard Cite

Publisher's copyright statement:This document is the Accepted Manuscript version of a Published Work that appeared in nal form in Journal of physical chemistry C, copyright c 2015 American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see http://dx.doi.org/10.1021/acs.jpcc.5b00555Additional 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. AbstractEnhanced oil recovery is becoming commonplace in order to maximise recovery from oilfields. One of these methods, low-salinity enhanced oil recovery (EOR) has shown promise, however the fundamental underlying chemistry requires elucidating. Here, three mechanisms proposed to account for low-salinity enhanced oil recovery in sandstone reservoirs are investigated using molecular dynamic simulations. The mechanisms probed are electric double layer expansion, multicomponent ionic exchange and pH effects arising at clay mineral surfaces. Simulations of smectite basal planes interacting with uncharged non-polar decane, uncharged polar decanoic acid and charged Nadecanoate model compounds are used to this end. Various salt concentrations of NaCl are modelled: 0% , 1% , 5% and 35% to determine the role of salinity upon the three separate mechanisms. Furthermore, the initial oil/water-wetness of the clay surface is modeled. Results show that electric double layer expansion is not able to fully explain the effects of low-salinity enhanced oil recovery. The pH surrounding a clays basal plane, and hence the protonation and charge of acid molecules is determined to be one of the dominant effects driving low-salinity EOR. Further, results present that the presence of calcium cations can drastically alter the oil wettability of a clay ⇤To whom correspondence should be addressed mineral surface. Replacing all divalent cations with monovalent cations through multicomponent cation exchange dramatically increases the water wettability of a clay surface, and will increase EOR.

show abstract

“…1. Chemical structures of these clays have also been published by Itoh et al 2 ,a n dG r e e n w e l let al 3 , respectively. The layer surface has 0.25 to 1.2 negative charges per unit cell and a commensurate number of exchangeable cations in the interlamellar galleries.…”

Section: Introductionmentioning

confidence: 74%

“…37 reinforce, but rather to change the rheological behavior of the polyol solution during preparation of rigid PU foams. 141 Higher viscosity of the thixotropic system stabilized a dispersion of flame retardants [Sb 2 O 3 , Al(OH) 3 , CB, or melamine], while on shearing dramatically reduced viscosity facilitated foaming. The resulting hard PU foam had good dimensional stability and fire-resistance.…”

Section: Pnc With Lucentitementioning

confidence: 99%

“…3,186 The use of computational methods provides information on the spatial arrangement, dynamics of molecular vibrations that help interpretation of XRD, FT-IR, NMR, or neutron diffraction studies. It is noteworthy that owing to the variation of electron density in LDHs the 00n XRD peak intensity not necessarily decreases with n, but spectrum modeling provides the correct assignment.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Synthetic, layered nanoparticles for polymeric nanocomposites (PNCs)

Utracki

Sepehr

Boccaleri

2007

Polymers for Advanced Techs

379

252

View full text Add to dashboard Cite

Synthetic, layered nano-particles for polymeric nanocomposites (PNC's)Utracki, L. A.; Sepehr, M.; Boccaleri, E.Contact us / Contactez nous: nparc.cisti@nrc-cnrc.gc.ca.http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/jsp/nparc_cp.jsp?lang=fr L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site Web page / page Web http://dx.doi.org/10.1002/pat.852 http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=15774991&lang=en http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=15774991&lang=fr LISEZ CES CONDITIONS ATTENTIVEMENT AVANT D'UTILISER CE SITE WEB. READ THESE TERMS AND CONDITIONS CAREFULLY BEFORE USING THIS WEBSITE.Access and use of this website and the material on it are subject to the Terms and Conditions set forth at http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/jsp/nparc_cp.jsp?lang=en This review discusses preparation and use of the synthetic layered nanoparticles in polymer matrices, i.e., in the polymeric nanocomposites (PNCs). Several types of synthetic or semi-synthetic layered materials are considered, namely the phyllosilicates (clays), silicic acid (magadiite), layered double hydroxides (LDHs), zirconium phosphates (ZrPs), and di-chalcogenides. The main advantage of synthetic clays is their chemical purity (e.g. absence of amorphous and gritty contaminants, as well as arsenic, iron, and other heavy metals), white to transparent color that assures reproducibly of brightly colored products, as well as a wide range of aspect ratios, p ¼ 20 to £6000. Several large scale production facilities have been established. The synthetic clay and LDH industries are oriented toward big volume markets: catalysis, foodstuff, cosmetics, pharmaceuticals, toiletry, etc. The use of these materials in PNCs is limited to synthetic clays and LDHs, mainly for reinforcement, permeability control, reduction of flammability, and stabilization, e.g. during dehydrohalogenation of chlorinated macromolecules. The use of lamellar ZrPs and di-chalcogenides is at the laboratory stage of functional polymeric systems development, e.g. for electrically conductive materials, catalysts or support for catalysts, in photochemistry, molecular and chiral recognition, or in fuel cell technologies, etc. Copyright # 2007 John Wiley & Sons, Ltd.KEYWORDS: polymeric nanocomposites; nanoparticles; clay; layered double hydroxides; matrix POLYMERS FOR ADVANCED TECHNOLOGIES Polym. Adv. Technol. 2007; 18: 1-37 Published online in Wiley InterScience (www.interscience.wiley.com) DOI: 10.1002/pat.852 AUTHORS' BIOGRAPHIESDr Leszek A. Utracki was born and educated (up to Habilitation) in Poland. After the post-doctoral stage at USC in Los Angeles with Robert Simha he settled in Canada. His passionate research interest has been within the field of thermodynamics, rheology and processing of multicomponent, multiphase polymeric systems. During the 55 years in the profession he has published several hundred articles, book chapters, books, patents, etc., which has placed him on the ISI li...

show abstract

On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective

Cited by 129 publications

References 100 publications

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

Molecular Dynamic Simulations of Montmorillonite–Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery

Synthetic, layered nanoparticles for polymeric nanocomposites (PNCs)

Contact Info

Product

Resources

About