阻垢剂影响方解石晶体生长机制的分子动力学研究

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1、中国石油大学硕士研究生学位论文华东(申请理学硕士学位)阻垢剂影响方解石晶体生长机制的分子动力学研究学科专业：无线电物理培养方向：电磁理论及应用技术硕士生：王世燕卢贵武教授指导教师：张军副教授入学日期：2004年09月论文完成日期：2007年4月响的研究最为广泛，但采用的都是实验方法。本文采用分子动力学方法模拟了方解石晶体两个晶面在相同的条件下(同一晶面上各离子的初始位置相同、模拟的外界条件相同)与M92+及ca2+的相互作用。计算结果表明：M92+能有效的抑制方解石晶体的成核及生长。方解石晶面对M92+的结合强度大于Ca“，因此容易对M92+产生优先吸附，形成掺Mg“

2、的CaCO，晶体，从而导致方解石晶体发生扭曲变形，达到阻垢效果。关键词：分子动力学，方解石，阻垢剂，作用机制MolecularDynamicsStudyontheInteractionMechanismofInhibitorsfortheCalciteCrystalGrowthWangShi-yanRadioPhysicsDirectedbyProfessorLUC缸-wu,AssocisAeProfessorZHANGJunAbstractTopreventtheformationofwaterscale，peopletrytousedifferenttraditi

3、onalmethods：eitherphysicalmethods01"chemicalmethods．Inthesemethods，addingscaleinhibitorstopreventthecrystallizationofhardlydissolvedsaltsis、Ⅳidelyusedbecauseitsconvenienceandhigheconomiceffect．Astherea腮complicatephysicalandchemicalpi'op：esssuchasdiffusion,adsorptionandcrystalgrowthctc，t

4、hemechanismofscaleinhibitorworksisstillunclear．Today．thedevelopmentofnewscaleinhibitorsintheworldisstilldependingonexperimentsorexperience-deducedmethods，whichcausesmanywastesinmoney,timeandmanpower．So，itdeadlyn∞dstodevelopaguide-theory．Inthispaper,themechanismofinhibiting-additiveswork

5、sisstudiedbythemoleculardynamicsmethodandthetheoreticalanalysesaiegivenout,whichareprospectedtoprovidesomeusefulinformationfornewinhibitorsdevelopment．Referringtothewidelyusedinhibitorofcarboxyl-acidpolymernowadays，theinteractionofpolyPropybacrylate(PPAloncalcitesurfaceissimulatedusingm

6、oleculardynamicsmethod．TheresultsindicatethatPPA啪inhibittheadsorptionofCa“，C032一oncalcitesurfaceeffectivelyandthemiddlechainhasabettereffectthantheend．Furthermore，differentpolymefized-degreeofPPAmolecules’(n-=l-1∞interactiononcalcitesurfacearestudiedandtheresultshowedthatonthewhole，them

7、orechainthePPAhas，themoreeffectithasbutthen=8PPAshowsabestinhibitioneffect,themolecularthathasamorepolymerized-degreedistortedmoreanditsinhibitioneffectivedescendinsomedegree．Metallicions，suchasMg“，Ba“，Mn2+andSr“。haveastronginfluenceonthecalcitecrystalprecipitationandgrowth．Atp