219
Views
3
CrossRef citations to date
0
Altmetric
Articles

Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface

, , , , , & show all
Pages 1029-1036 | Received 04 Feb 2021, Accepted 10 Jun 2021, Published online: 27 Jun 2021

References

  • Cygan RT, Myshakin EM. Advances in molecular simulation studies of clay minerals. In: Romanov V, editor. Greenhouse gases and clay minerals. Green energy and technology. Cham: Springer; 2018. p. 175–183.
  • Delhommelle J. Recent advances in molecular simulation. Mol Simul. 2019;45(14–15):1067–1068.
  • Greathouse JA, Hart DB, Bowers GM, et al. Molecular simulation of structure and diffusion at smectite–water interfaces: using expanded clay interlayers as model nanopores. J Phys Chem C. 2015;119(30):17126–17136.
  • Kendall TA, Lower SK. Forces between minerals and biological surfaces in aqueous solution. Adv. In: DL Sparks, editor. Advances in Agronomy Agron. New York: Academic Press; 2004. p. 1–40.
  • Churaev NV. On the forces of hydrophobic attraction in wetting films of aqueous solutions. Colloids Surf Physicochem Eng Asp. 1993;79(1):25–31.
  • Luo E, Wang X, Hu Y, et al. Analytical solutions for non-Darcy transient flow with the threshold pressure gradient in multiple-porosity media. Math Probl Eng. 2019;2019:1–13.
  • Zeng B, Cheng L, Li C. Low velocity non-linear flow in ultra-low permeability reservoir. J Pet Sci Eng. 2011;80(1):1–6.
  • Mazzieri F, Di Emidio G, Pasqualini E. Effect of wet-and-dry ageing in seawater on the swelling properties and hydraulic conductivity of two amended bentonites. Appl Clay Sci. 2017;142:40–51.
  • De Camillis M, Di Emidio G, Bezuijen A, et al. Effect of wet-dry cycles on polymer treated bentonite in seawater: swelling ability, hydraulic conductivity and crack analysis. Appl Clay Sci. 2017;142:52–59.
  • Min F, Peng C, Liu L. Investigation on hydration layers of fine clay mineral particles in different electrolyte aqueous solutions. Powder Technol. 2015;283:368–372.
  • Xu Z, Liu J, Choung JW, et al. Electrokinetic study of clay interactions with coal in flotation. Int J Miner Process. 2003;68(1–4):183–196.
  • Chen J, Min F, Liu L, et al. Hydrophobic aggregation of fine particles in high muddied coal slurry water. Water Sci Technol. 2016;73(3):501–510.
  • Sun B, Liu Z, Wang Z, et al. Experimental and modeling investigations into hydrate shell growth on suspended bubbles considering pore updating and surface collapse. Chem Eng Sci. 2019;207:1–16.
  • Noorisafa F, Razmjou A, Emami N, et al. Surface modification of polyurethane via creating a biocompatible superhydrophilic nanostructured layer: role of surface chemistry and structure. J Exp Nanosci. 2016;11(14):1087–1109.
  • Zabulonov Y, Kadoshnikov V, Zadvernyuk H, et al. Effect of the surface hydration of clay minerals on the adsorption of cesium and strontium from dilute solutions. Adsorption. 2021;27:1–8.
  • Milke R, Neusser G, Kolzer K, et al. Very little water is necessary to make a dry solid silicate system wet. Geology. 2013;41(2):247–250.
  • Benazzouz BK, Zaoui A, Belonoshko AB. Determination of the melting temperature of Kaolinite by means of the Z-method. Am Mineral. 2013;98(10):1881–1885.
  • Bhattacharyya KG, Sen GS. Adsorption of a few heavy metals on natural and modified Kaolinite and montmorillonite: a review. Adv Colloid Interface Sci. 2008;140(2):114–131.
  • Amann-Winkel K, Bellissent-Funel M-C, Bove LE, et al. X-ray and neutron scattering of water. Chem Rev. 2016;116(13):7570–7589.
  • Louisfrema W, Rotenberg B, Porcher F, et al. Cation redistribution upon dehydration of Na58Y faujasite zeolite: a joint neutron diffraction and molecular simulation study. Mol Simul. 2015;41(16–17):1371–1378.
  • Chadwick AV. The characterisation of solids by nuclear magnetic resonance and X-ray absorption spectroscopy. Mol Simul. 1998;21(2-3):105–126.
  • Lyashchenko A, Lileev A. Dielectric relaxation of water in Hydration Shells of ions †. J Chem Eng Data. 2010;55(5):2008–2016.
  • Gholizadeh Pasha AH, Sadeghi A. A fresh study for dynamic behaviour of atomic force microscope cantilever by considering different immersion environments. J Exp Nanosci. 2020;15(1):129–149.
  • Brotzakis ZF, Groot CCM, Brandeburgo WH, et al. Dynamics of hydration water around native and misfolded α-lactalbumin. J Phys Chem B. 2016;120(21):4756–4766.
  • Chen J, Min F, Liu L, et al. Mechanism research on surface hydration of Kaolinite, insights from DFT and MD simulations. Appl Surf Sci. 2019;476:6–15.
  • Adapa S, Malani A. Role of hydration energy and co-ions association on monovalent and divalent cations adsorption at mica-aqueous interface. Sci Rep. 2018;8:12198.
  • Delhommelle J. New developments in molecular simulation. Mol Simul. 2012;38(8-9):605–606.
  • Hu XL, Michaelides A. Water on the hydroxylated (001) surface of Kaolinite: from monomer adsorption to a flat 2D wetting layer. Surf Sci. 2008;602(4):960–974.
  • Šolc R, Gerzabek MH, Lischka H, et al. Wettability of Kaolinite (001) surfaces – molecular dynamic study. Geoderma. 2011;169:47–54.
  • Tunega D, Gerzabek MH, Lischka H. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral Kaolinite surfaces. J Phys Chem B. 2004;108(19):5930–5936.
  • Zheng Y, Zaoui A. Wetting and nanodroplet contact angle of the clay 2:1 surface: The case of Na-montmorillonite (001). Appl Surf Sci. 2017;396:717–722.
  • Ma Y, Lu G, Shao C, et al. Molecular dynamics simulation of hydrocarbon molecule adsorption on Kaolinite (0 0 1) surface. Fuel. 2019;237:989–1002.
  • Zhang B, Kang J, Kang T. Effect of water on methane adsorption on the Kaolinite (0 0 1) surface based on molecular simulations. Appl Surf Sci. 2018;439:792–800.
  • Laage D, Elsaesser T, Hynes JT. Water dynamics in the hydration shells of biomolecules. Chem Rev. 2017;117(16):10694–10725.
  • Smirnov KS, Bougeard D. A molecular dynamics study of structure and short-time dynamics of water in Kaolinite. J Phys Chem B. 1999;103(25):5266–5273.
  • Vasconcelos IF, Bunker BA, Cygan RT. Molecular dynamics modeling of ion adsorption to the basal surfaces of Kaolinite. J Phys Chem C. 2007;111(18):6753–6762.
  • Bish DL. Rietveld refinement of the Kaolinite structure at 1.5 K. Clays Clay Miner. 1993;41:738–744.
  • Berendsen HJC, Postma JPM, van Gunsteren WF, et al. Interaction models for water in relation to protein hydration. In: Pullman B, editor. Intermolecular forces. ct: Springer, Dordrecht Publishing, p. 331–342.
  • Van Der Spoel D, Lindahl E, Hess B, et al. GROMACS: fast, flexible, and free. J Comput Chem. 2005;26(16):1701–1718.
  • Cygan RT, Liang J-J, Kalinichev AG. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B. 2004;108(4):1255–1266.
  • Smith DE, Dang LX. Computer simulations of NaCl association in polarizable water. J Chem Phys. 1994;100(5):3757–3766.
  • Koneshan S, Rasaiah JC, Lynden-Bell RM, et al. Solvent structure, dynamics, and ion mobility in aqueous solutions at 25°C. J Phys Chem B. 1998;102(21):4193–4204.
  • Ȧqvist J. Ion-water interaction potentials derived from free energy perturbation simulations. J Phys Chem. 1990;94(21):8021–8024.
  • Hockney R, Goel S, Eastwood J. Quiet high-resolution computer models of a plasma. J Comput Phy. 1974;14(2):148–158.
  • Yi H, Jia F, Zhao Y, et al. Surface wettability of montmorillonite (0 0 1) surface as affected by surface charge and exchangeable cations: a molecular dynamic study. Appl Surf Sci. 2018;459:148–154.
  • Gomes PC, Fontes MPF, da Silva AG, et al. Selectivity sequence and competitive adsorption of heavy metals by Brazilian soils. Soil Sci Soc Am J. 2001;65(4):1115–1121.
  • Wang K, Zhang B, Kang T. The effect of Mg, Fe(II), and Al doping on CH4: adsorption and diffusion on the surface of Na-Kaolinite (001) by molecular simulations. Mol. 2020;25(4):1001.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.