Molecular Dynamics Study on the Wetting Behavior of Kaolinite Surfaces
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OpenAlex topics: Soil and Unsaturated Flow · Landfill Environmental Impact Studies · Clay minerals and soil interactions
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References (47)
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1. Bailey SW. Hydrous phyllosilicates-introduction. Rev Mineral. 1988;19:1–8.
2. 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;439:792–800.10.1016/j.apsusc.2017.12.239 ↗
3. Benazzouz BK, Zaoui A, Belonoshko AB. Determination of the melting temperature of kaolinite by means of the Z-method. Am Mineral. 2013;98(10):1881–5.10.2138/am.2013.4379 ↗
4. Chi Q, Zhen R, Wang X, et al. The role of exfoliated kaolinite on crystallinity, ion conductivity, thermal and mechanical properties of poly (ethylene oxide)/kaolinite composites. Polym Bull. 2017;74:3089–108.10.1007/s00289-016-1884-z ↗
5. Zisman WA. Relation of the equilibrium contact angle to liquid and solid constitution. Washington: ACS Publications; 1964.10.1021/ba-1964-0043.ch001 ↗
6. Marmur A. Penetration and displacement in capillary systems of limited size. Adv Colloid Interface Sci. 1992;39:13–33.10.1016/0001-8686(92)80053-Z ↗
7. Rose AW. Porous media: fluid transport and pore structure. FAL Dullien. Academic Press, San Diego, CA, 1992, 574 pp., US99. 00. J Geochem Explor. 1993;48(3):372–2.10.1016/0375-6742(93)90016-F ↗
8. Adamson AW, Gast AP. Physical chemistry of surfaces. New York: Interscience publishers; 1967.
9. Neary DG, Jokela EJ, Comerford NB, Colbert SR, Cooksey TE. Understanding competition for soil nutrients—the key to site productivity on southeastern Coastal Plain Spodosols. In: Gessel SP, LaCate DS, Weetman GF, Powers RF, editors. Sustained productivity of forest soils: proceedings of the 7th North American Forest Soils Conference, Vancouver, BC, Canada, July 24–28, 1988. Vancouver, BC: Faculty of Forestry, University of British Columbia; 1990. p. 432–50.
10. Shi KY, Chen JQ, Pang XQ, et al. Wettability of different clay mineral surfaces in shale: implications from molecular dynamics simulations. Pet Sci. 2023;20(2):689–704.10.1016/j.petsci.2023.02.001 ↗
11. Chen T, Song L, Zhang X, et al. A review of mineral and rock wettability changes induced by reaction: Implications for CO2 storage in saline reservoirs. Energies. 2023;16(8):3484.10.3390/en16083484 ↗
12. Wang L, Wang H, Xia X, et al. The effects of clay minerals on imbibition in shale reservoirs: a review. Capillarity. 2025;14(1):13–22.10.46690/capi.2025.01.02 ↗
13. Xue H, Dong Z, Tian S, et al. Characteristics of shale wettability by contact angle and its influencing factors: a case study in Songliao. Front Earth Sci. 2021;9:736938.10.3389/feart.2021.736938 ↗
14. Abdul B. Surface chemistry of talc surfaces. Department of Metallurgical Engineering, University of Utah; 2008.
15. Ciotta M, Tassinari CCG. Clay minerals and their role in carbon capture and storage. Revistadelos. 2024;17(60):e2167-e2167.
16. Jiang L, Tian L, Huang C, et al. Experimental investigation of shale wettability and its alteration mechanisms in supercritical CO2-brine-oil systems: implications for CO2 storage and enhanced oil recovery. ACS Omega. 2025;10(19):19840–59.10.1021/acsomega.5c01350 ↗
17. Yin X, Miller JD. Wettability of kaolinite basal planes based on surface force measurements using atomic force microscopy. Min Metall Explor. 2012;29(1):13–9.
18. Hu Y, Liu X, Xu Z. Role of crystal structure in flotation separation of diaspore from kaolinite, pyrophyllite and illite. Miner Eng. 2003;16(3):219–27.10.1016/S0892-6875(02)00368-0 ↗
19. Wang Z, Chu Y, Zhao G, et al. Study of surface wettability of mineral rock particles by an improved Washburn method. ACS Omega. 2023;8(17):15721–9.10.1021/acsomega.3c01352 ↗
20. Ali A, Cole DR, Striolo A. Cushion gas effects on clay-hydrogen-brine wettability at conditions relevant to underground gas storage. Int J Hydrogen Energy. 2024;58:668–77.10.1016/j.ijhydene.2024.01.151 ↗
21. Awad MM, Espinoza DN. Brine-saturated kaolinite mudrocks preserve capillary sealing to CO2 at high pressure and temperature. Mar Pet Geol. 2025;177:107396.10.1016/j.marpetgeo.2025.107396 ↗
22. Huo X, Sun L, Yang Z, et al. Mechanism and quantitative characterization of wettability on shale surfaces: an experimental study based on atomic force microscopy (AFM). Energies. 2023;16(22):7527.10.3390/en16227527 ↗
23. Šolc R, Gerzabek MH, Lischka H, et al. Wettability of kaolinite (001) surfaces—Molecular dynamic study. Geoderma. 2011;169:47–54.10.1016/j.geoderma.2011.02.004 ↗
24. Tenney CM, Cygan RT. Molecular simulation of carbon dioxide, brine, and clay mineral interactions and determination of contact angles. Environ Sci Technol. 2014;48(3):2035–42.10.1021/es404075k ↗
25. Shiga M, Morishita T, Aichi M, et al. Correlation between contact angle and water film energetics in carbon dioxide-water-clay mineral interfacial systems: a molecular dynamics study. Energy Fuels. 2023;37(21):16688–700.10.1021/acs.energyfuels.3c02471 ↗
26. Li W, Nan Y, Zhang Z, et al. Hydrophilicity/hydrophobicity driven CO2 solubility in kaolinite nanopores in relation to carbon sequestration. Chem Eng J. 2020;398:125449.10.1016/j.cej.2020.125449 ↗
27. Bish DL. Rietveld refinement of the kaolinite structure at 1.5 K. Clays Clay Miner. 1993;41(6):738–44.10.1346/CCMN.1993.0410613 ↗
28. Cygan RT, Liang JJ, 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):1255–66.10.1021/jp0363287 ↗
29. Cygan RT, Greathouse JA, Kalinichev AG. Advances in ClayFF molecular simulation of layered and nanoporous materials and their aqueous interfaces. J Phys Chem C. 2021;125(32):17573–89.10.1021/acs.jpcc.1c04600 ↗
30. Pouvreau M, Greathouse JA, Cygan RT, Kalinichev AG. Structure of hydrated kaolinite edge surfaces: DFT results and further development of the ClayFF classical force field with metal-O-H angle bending terms. J Phys Chem C. 2019;123(18):11628–38.10.1021/acs.jpcc.9b00514 ↗
31. Pouvreau M, Greathouse JA, Cygan RT, Kalinichev AG. Structure of hydrated gibbsite and brucite edge surfaces: DFT results and further development of the ClayFF classical force field with metal-O-H angle bending terms. J Phys Chem C. 2017;121(27):14757–71.10.1021/acs.jpcc.7b05362 ↗
32. Berendsen HJC, Grigera JR, Straatsma TP. The missing term in effective pair potentials. J Phys Chem. 1987;91(24):6269–71.10.1021/j100308a038 ↗
33. Buneman O, Hockney RW, Eastwood JW. Computer simulation using particles. Boca Raton: CRC Press; 1988. p. 54010.1201/9781439822050 ↗
34. Delhommelle J, Millié P. Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation. Mol Phys. 2001;99(8):619–25.10.1080/00268970010020041 ↗
35. Ryckaert JP, Ciccotti G, Berendsen HJC. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys. 1977;23(3):327–41.10.1016/0021-9991(77)90098-5 ↗
36. Nosé SHUI. A molecular dynamics method for simulations in the canonical ensemble. Mol Phys. 2002;100(1):191–8.10.1080/00268970110089108 ↗
37. Hoover WG. Canonical dynamics: equilibrium phase-space distributions. Phys Rev A. 1985;31(3):1695–7.10.1103/PhysRevA.31.1695 ↗
38. Luzar A, Chandler D. Hydrogen-bond kinetics in liquid water. Nature. 1996;379(6560):55–7.10.1038/379055a0 ↗
39. Luzar A, Chandler D. Effect of environment on hydrogen bond dynamics in liquid water. Phys Rev Lett. 1996;76(6):928.10.1103/PhysRevLett.76.928 ↗
40. Hou D, Li D, Yu J, et al. Insights on capillary adsorption of aqueous sodium chloride solution in the nanometer calcium silicate channel: a molecular dynamics study. J Phys Chem C. 2017;121(25):13786–97.10.1021/acs.jpcc.7b04367 ↗
41. Chen Y, Niasar VJ, Ma L, Xie Q. Effect of salinity, mineralogy, and organic materials in hydrogen wetting and its implications for underground hydrogen storage (UHS). Int J Hydrogen Energy. 2023;48(22):8328–42.10.1016/j.ijhydene.2022.11.219 ↗
42. Hou D, Yu J, Wang P. Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite. Compos Part B Eng. 2019;162:433–44.10.1016/j.compositesb.2018.12.142 ↗
43. Duan Y, Zheng H, Wang P, et al. Molecular dynamics simulation study on the hydrophobic mechanism of ettringite nanoporous channels modified by silane and silane/graphene oxide. Appl Surf Sci. 2023;623:156975.10.1016/j.apsusc.2023.156975 ↗
44. Chen Y, Zheng Y, Zhou Y, et al. Multi-layered cement-hydrogel composite with high toughness, low thermal conductivity, and self-healing capability. Nat Commun. 2023;14(1):3438.10.1038/s41467-023-39235-5 ↗
45. Schmieschek S, Harting J. Contact angle determination in multicomponent lattice Boltzmann simulations. Commun Comput Phys. 2011;9(5):1165–78.10.4208/cicp.201009.271010s ↗
46. Liu YM, Zheng YY, Lin HJ, et al. Calculation of contact angle via Young-Dupré equation with molecular dynamic simulation: kaolinite as an example. Colloids Surf A. 2024;697:134469.10.1016/j.colsurfa.2024.134469 ↗
47. Shang JY, Flury M, Harsh JB, Zollars RL. Contact angles of aluminosilicate clays as affected by relative humidity and exchangeable cations. Colloids Surf A. 2010;353:1–9.10.1016/j.colsurfa.2009.10.013 ↗