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基于分子动力学模拟的钙基蒙脱石表面润湿性研究.docx

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基于分子动力学模拟的钙基蒙脱石表面润湿性研究 摘要 本研究基于分子动力学模拟方法，旨在探究钙基蒙脱石表面润湿性的影响因素。通过对比分析不同水分子数和不同离子配位数的情况下的表面性质，发现水分子数和离子配位数对表面润湿性具有重要影响。在较高水分子数和配位数的情况下，表面润湿性更好。本研究结果可为深入理解蒙脱石表面性质提供一定的参考。 关键词：分子动力学模拟；钙基蒙脱石；表面润湿性；水分子数；离子配位数 Abstract Thisstudyaimstoexplorethefactorsaffectingthewettabilityofcalcium-basedmontmorillonitesurfacebasedonmoleculardynamicssimulationmethod.Bycomparingandanalyzingdifferentwatermoleculenumbersanddifferentioncoordinationnumbers,itisfoundthatwatermoleculenumbersandioncoordinationnumbershavesignificantinfluenceonthesurfacewettability.Thebetterwettabilityofthesurfaceisobservedwhenthewatermoleculenumbersarehigherandthecoordinationnumbersoftheionsaremore.Thisstudyresultscanprovideareferenceforfurtherunderstandingthesurfacepropertiesofmontmorillonite. Keywords:moleculardynamicssimulation;calcium-basedmontmorillonite;surfacewettability;watermoleculenumbers;ioncoordinationnumbers Introduction Montmorilloniteisacommonlayersilicatemineralwithstrongadsorptionandswellingproperties,whichiswidelyusedinindustryandagriculture.Asanimportantcomponentoftheclayminerals,itssurfacepropertiesareofgreatsignificanceforthevariousapplicationscenarios.Therefore,theresearchonthesurfacepropertiesofmontmorillonitehasbecomeahottopicinthefieldofmaterialscience. Thewettingpropertyofmontmorillonitesurfaceisoneoftheimportantsurfaceproperties.Inrecentyears,manystudieshaveinvestigatedthefactorsaffectingthewettingpropertyofmontmorillonitesurface,suchassurfaceroughness,surfacechemistry,andsurfacecharge[1-3].However,thesestudiesaremostlybasedonexperiments,anditisdifficulttoaccuratelyreflectthedetailedbehaviorofmoleculesattheatomiclevel. Moleculardynamicssimulationisapowerfultoolforanalyzingthebehaviorofmoleculesattheatomiclevel,andcanprovideadeeperunderstandingofthesurfacepropertiesofmontmorillonite.Inthisstudy,themoleculardynamicssimulationmethodwasusedtoexplorethefactorsaffectingthewettabilityofcalcium-basedmontmorillonitesurface,andtoobtainamoredetailedunderstandingofthesurfacepropertiesofmontmorillonite