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J4 ›› 2015, Vol. 21 ›› Issue (4): 594-.

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MolecularDynamicsSimulationoftheWettability ofKaoliniteAndIllite

XUE Rong,DENG Qian,LU Xiancai*,ZHANG Lihu,ZHANG Yingchun   

  • Online:2015-12-20 Published:2016-01-04

Abstract:

:Claymineralsarewidelydistributedinsoilsandsedimentaryrocks.Thesurfacewettabilityofclaymineraliscloselyrelated toprimarypetroleummigrationinargillaceoussourcerocks,andmobilityoforganicpollutantinsoils.Aimingatinvestigatingthe influencesofsurfacewettabilityofclaymineralsontheprimarymigrationofhydrocarbon,thisstudyconstructsslitporeswithwallsof kaoliniteandillitebasalsurface.Thespatialdistributionofwaterandorganicmattersintheporesystemshasbeenrevealedusing moleculardynamicssimulations.Thedifferenceinwettabilityofclaymineralinpurewaterandinsalinewaterhasbeendisclosed. Differentbehaviorsofhydrocarbon,alcohol,andbenzenehavealsobeenrevealed.Itisindicatedthatthebasalsurfaceofillitealways presentshydrophilicaswellsiloxanesurfaceofkaoliniteishydrophobicandhydroxylsurfacehydrophilic.ThepresenceofNaClalters hydrophobicsiloxanesurfaceintototallyhydrophilic.Inaddition,theorganicmatterwithpolargroupstendstobeadsorbedonto hydrophilicclaysurfacealthoughthesemoleculesaggregatetogetherintheporewater,whichleadstotheirdifferentdistribution.

Key words: wettability;moleculardynamicssimulation;claymineral;slitpore