17.分子离子材料的计算机模拟.ppt

信息检索与文献阅读（化学0701-0702）,2010年04月23日,第一部分化学专业基础英语阅读（20学时）第二部分英文阅读材料（12学时）第三部分信息检索（16学时）,第一章作为定量科学和物质科学的化学第二章原子、分子和离子第三章气态第四章热化学第五章有机化合物和基团的命名第六章无机化学、有机化学、物理化学、分析化学化学术语,第一部分化学专业基础英语阅读（20学时）,第二部分英文阅读材料（12学时）,第一章松香酸度的标准测试方法第二章族半导体制备的新方法：InP纳米晶的超声化学合成第三章专利说明书第四章销售合同第四章分子离子材料的计算机模拟第四章透射Laue法的X射线衍射,第三部分信息检索（16学时）,第一章信息检索基础第二章超星图书馆第三章中国期刊网第四章维普第五章工程索引（Ei）第六章美国化学文摘（CA）第七章专利,教材和参考书：1、魏高原，化学专业基础英语知识（I）（IntroductoryChemistrySpecialityEnglish），北京大学出版社，2004。2、ReadingMaterials(自编讲义)。3、陈英，科技信息检索（第二版），科学出版社，2005。4、万锡仁，InformationRetrievalandRelatedReadingMaterials，（待出版）。5、美PhilipBall著，魏高原等注释，化学专业基础英语（II），北京大学出版社，2001。,课堂教学内容安排,第一节课教学要求说明词汇预习课文阅读理解第二节课课文阅读理解（续）答疑布置课后作业词汇和短文翻译（书面练习）,一、教学要求掌握：期刊综述论文的书写格式；有关专业词汇和科技英语的表达。熟悉：有关分子模拟的基本知识。了解：分子模拟的研究现状。,文献综述是对某一方面的专题收集大量情报资料后经综合分析而写成的一种学术论文，它是科学文献的一种。文献综述是反映当前某一领域中某分支学科或重要专题的最新进展、学术见解和建议,它往往能反映出有关问题的新动态、新趋势、新水平、新原理和新技术等.,综述论文简介,“综”是要求对文献资料进行综合分析、归纳整理，使材料更精练明确、更有逻辑层次；“述”就是要求对综合整理后的文献进行比较专门的、全面的、深入的、系统的论述。总之，文献综述是作者对某一方面问题的历史背景、前人工作、争论焦点、研究现状和发展前景等内容进行评论的科学性论文。,Computermodellingofmolecularionicmaterials分子离子材料的计算机模拟,二、词汇（NewWordsandExpressions）,computermodeling计算机模拟molecularionicmaterial分子离子材料abstract摘要review综述，评论ionicinteraction离子相互作用covalentinteraction共价相互作用interatomicforce原子间力,computermodelingmolecularionicmaterialabstractreviewionicinteractioncovalentinteractioninteratomicforce,keyword关键词interatomicpotential原子间势函数introduction引言cation阳离子anion阴离子anionicmaterial阴离子材料typify成为.的典型,代表,keywordinteratomicpotentialintroductioncationanionanionicmaterialtypify,calciumcarbonate碳酸钙molecularcationicmaterial分子阳离子材料ammoniumhalide卤化铵ammoniumnitrate硝酸铵cohesion结合,凝聚appendix附录potentialparameter势参数,calciumcarbonatemolecularcationicmaterialammoniumhalideammoniumnitrateCohesionappendixpotentialparameter,interatomicpotentialmodel原子间势函数模型non-bondedinteraction非键相互作用bondedinteraction成键相互作用empiricalfitting经验拟合charge电荷partialcharge分数电荷formalcharge形式电荷,interatomicpotentialmodelnon-bondedinteractionbondedinteractionempiricalfittingchargepartialchargeformalcharge,bond-stretching键伸缩bond-bending键弯曲torsionalinteraction张力（扭力）作用equilibriumbondlength平衡键长bondangle键角forceconstant力常数,bond-stretchingbond-bendingtorsionalinteractionequilibriumbondlengthbondangleforceconstant,harmonicfunction谐性函数electrostaticinteraction静电相互作用MorsepotentialMorse势函数calcite方解石Calciumcarbonate碳酸钙atomisticmodeling原子模拟,harmonicfunctionelectrostaticinteractionMorsepotentialMorsecalciteCalciumcarbonateatomisticmodeling,nevertheless然而reproduce重现aragonitephase文石：结晶富钙碳酸钙的一种正交晶矿物emphasis重点divalentmetaldopant二价金属掺杂物,NeverthelessreproducearagonitephaseEmphasisdivalentmetaldopant,phosphate磷酸盐aluminophosphate磷酸铝microporous微孔性的orthophosphate正磷酸盐calcium钙magnesium镁strontium锶,phosphatealuminophosphatemicroporousorthophosphatecalciummagnesiumstrontium,diphosphonate二磷酸盐apatite磷灰石：一种自然的，多色的钙氟化物磷酸盐biomineralogy生物矿物学lithiumphosphateglass磷酸锂玻璃LennardJonespotentialL-J势函数Perchlorate,chlorateandbromate高氯酸盐、氯酸盐和溴酸盐,diphosphonateapatiteBiomineralogylithiumphosphateglasseLennardJonespotentialPerchlorate,chlorateandbromate,stemfrom起源于sodiumperchlorate高氯酸钠crystalmorphology晶体形态学potassiumperchlorate高氯酸钾nitrate硝酸盐transferability可移植性motivation目的，动机,stemfromsodiumperchloratecrystalmorphologypotassiumperchloratenitrateTransferabilitymotivation,latticeexpansion点阵参数膨胀moleculardynamics分子动力学parameterize确定的参数,用参数表示parameterisation参数化discriminate区别sulphate硫酸盐,latticeexpansionmoleculardynamicsParameterizeparameterisationdiscriminatesulphates,ammoniumhalide卤化铵prerequisiteto先决条件ammoniumnitrate硝酸铵ammoniumchloride氯化铵ammoniumnitrate硝酸铵lookat考虑crossterm交叉项,ammoniumhalidesprerequisitetoammoniumnitrateammoniumchlorideammoniumnitratelookatcrossterm,refit重新拟合，整修phasetransition相变conclusion结论diverse不同的,变化多的methodology方法学,方法论,refitphasetransitionConclusionDiversemethodology,三、课文的阅读理解,请同学们阅读课文内容，思考和回答下列问题：,1.Whatdoesthepaperrelateto?2.Howtofindtheotherpaperswhichrelatedtothispaper?3.Whatdoes“molecularspecies”meaninthispaper?PleaseexplainitinChinese.Pleasegivetheexamplesformolecularcationicmaterialsandmolecularanionicmaterials,4.Whatdoplayanimportantroleincomputermodeling?5.Whatareinteratomicpotentials?6.Whatisthecentralaspectofworkincomputermodeling?7.WhatdoestheAppendixlist?,Fornon-bondedinteractions,whatpotentialfunctionareused?9.Fornon-bondedinteractions,howtoobtainthepotentialparameters?10.Pleasedescribethepotentialfunctionforbondedinteractions11.Howtogetthepotentialparametersforbondedinteractions?,12.Whatcompoundshavepotentialfunctions?13.Whichcompoundisprobablythemostcomplexmolecularionicsolidmodelledtodate?14.“Themethodologyiswellestablishedforderivationofpotentialsforadditionalmaterials.”Whatdoesitmean?(PleaseansweritinChinese),1.Whatdoesthepaperrelateto?,Thisreviewdescribesrecentadvancesandresultsachievedinthecomputermodellingofmolecularionicmaterials.,2.Howtofindtheotherpaperswhichrelatedtothispaper?,Wecanfindotherpapersfrom“references”and“keywords”inthispaper.,3.Whatdoes“molecularspecies”meaninthispaper?PleaseexplainitinChinese.Pleasegivetheexamplesformolecularcationicmaterialsandmolecularanionicmaterials.,4.Whatdoplayanimportantroleincomputermodeling?,Theinteratomicpotentialsplayanimportantroleincomputermodeling.,5.Whatareinteratomicpotentials?,Interatomicpotentialsdefinetheinteratomicinteractionsresponsibleforcohesion（结合力）inmaterials.,6.Whatisthecentralaspectofworkincomputermodeling?,Todevelopthepotentialfunctionsforthesystemstudiedisthecentralaspectofworkincomputermodeling.,7.WhatdoestheAppendixlist?,TheAppendixcontainsaselectionofpotentialparametersforthematerials,8.Fornon-bondedinteractions,whatpotentialfunctionareused?,Fornon-bondedinteractions,howtoobtainthepotentialparameters?,Inmostcases,theyhavebeenobtainedbyempiricalfitting.,10.Pleasedescribethepotentialfunctionforbondedinteractions,Forbondedinteractions,theimportantinteractionsarebond-stretching,bond-bendingandtorsionalinteractions:,11.Howtogetthepotentialparametersforbondedinteractions?,Valuesofforceconstantshaveusuallybeencalculatedbyempiricalfitting,butforbond-stretchingforceconstants,experimentalspectroscopicvaluesmaybeavailable.,Whichcompoundshavepotentialparametersinthispaper?,13.Whichcompoundisprobablythemostcomplexmolecularionicsolidmodelledtodate?,Itisammoniumnitrate.,14.“Themethodologyiswellestablishedforderivationofpotentialsforadditionalmaterials.”Whatdoesitmean?(PleaseansweritinChinese),Computermodellingofmolecularionicmaterials分子离子材料的计算机模拟,Abstract,Thisreviewdescribesrecentadvancesandresultsachievedinthecomputermodellingofmolecularionicmaterials.Thesematerialsofferparticularchallengesinmodellingbecausebothionicandcovalentinteractionscontributetotheirinteratomicforces,andbotharethereforeresponsiblefortheirproperties.,Ionicmaterialshavebeenextensivelystudied,ashavemolecularsolids,andinmodelingmolecularionicmaterialssometechniquesfrombothoftheseareborrowedandused.,Keywords:Computermodelling;Molecularionicmaterials;Ionic/covalentinteractions;Interatomicpotentials,1.Introduction,Molecularionicmaterialsaredefinedasmaterialsinwhicheitherthecation,ortheanion,orboth,aremolecularspecies.,Molecularanionicmaterialsaretypified代表bycalciumcarbonate,molecularcationicmaterialsincludetheammoniumhalides,andammoniumnitratehasbothmolecularanionsandcations.,Computermodellingreliesonthespecificationofaccurateinteratomicpotentialstodefinetheinteratomicinteractionsresponsibleforcohesion（结合力）inmaterials.,Molecularionicmaterials,withtheirbalanceofionicandcovalentinteractions,makeparticulardemandsonpotentials,andacentralaspectofworkinthisareahasbeeninthedevelopmentofsuchpotentials.,Thisreviewwillfirstdescribetheinteratomicpotentialmodelused,puttingitinthecontextofearlierworkonionicmaterials,andwillthengoontodescribethematerialsstudied,andthepotentialsdeveloped.,AnAppendixcontainingaselectionofpotentialparametersforthematerialsisincluded.,2.Interatomicpotentialmodel相互作用势函数模型,Thepotentialmodelusediscloselyrelatedtothatusedforionicmaterials,withnecessaryadaptations(修改)tomodelcovalentinteractionswithinthemoleculariongroup.,Forclarity,non-bondedandbondedinteractionsareconsideredseparately.Fornon-bondedinteractions,thepotentialhasthefollowingform:,Hereqi,qjarethechargesonionsiandj(whicharenotpartofthesamemolecularion),andA,r,andCareparameterswhosevaluesareobtainedforeachionpair.,Inmostcases,theyhavebeenobtainedbyempiricalfitting.Itisimportanttonotethatthechargesofionswhicharepartofamolecularionarenormallypartialcharges,withtheconditionbeingimposed把.强加给thatthemolecularionhasaformalchargeoverall.,Forbondedinteractions,theimportantinteractionsarebond-stretching,bond-bendingandtorsionalinteractions:,Hereka,kbandktarebond-stretching,bond-bendingandtorsionalforceconstants,andr0,0areequilibriumbondlengthsandbondangles,respectively.,Valuesofforceconstantshaveusuallybeencalculatedbyempiricalfitting,butforbond-stretchingforceconstants,experimentalspectroscopicvaluesmaybeavailable.,Itshouldbenotedthatforbondedinteractionsdefinedbytheharmonicfunctiongivenabove,electrostaticinteractionsarenotincluded.,AnalternativetotheuseofaharmonicpotentialistheMorsepotential,whichhasbeenusedinsomecases,forexampleinRef.4oncalcite.方解石,3.Studiesofspecificsystems,Inthissection,thespecificmolecularionicsystemsmodelledtodatewillbeconsidered.Sincethissubjecthasnotbeenreviewedbefore,someolderworkwillbeincluded.,3.1Calciumcarbonateandcalcite（碳酸钙和方解石（六方晶系）,Calciumcarbonatewasthefirstmolecularionicmaterialtostudyusingatomisticmodelling,withthreepotentialsappearingin199213.,Thesepotentialsdidnotdistinguishbetweenbondedandnon-bondedinteractions,employingaBuckinghampotentialfortheCOinteraction.,Neverthelesstheywereabletoreproducethestructureandpropertiesofcalcitewell,and(theywere)transferredwelltothearagonite文石（正交晶系）phase.,ArefinementtothepotentialinRef.3appearedin19964,inwhichtheCOinteractionwasmodelledusingaMorsepotential,andtemperaturedependenceofthestructurewasincludedinthefit.,Similarly,arefinementtoRef.2,usingaharmonicCOinteractionhasbeenderived5.Finally,anewsetofpotentialswaspublishedin20006,inwhichtheemphasis重点wasonprovidingaconsistentlyderivedsetofpotentialsformetalcarbonatesanddivalentmetaldopants.掺杂物,3.2.Phosphates（磷酸盐）,Analternativetreatmentwaspresentedforthealuminophosphates,whichformmicroporous微孔性的solids.,Aninterestingfeatureofthispotentialwasthealmostuniqueuseofaformalchargeforthephosphorousion9.Theorthophosphates,specificallycalcium,magnesiumandstrontium锶,havealsobeenmodelled10.,Theapatite(磷灰石)minerals,particularexamplesofcalciumphosphatemineralsofimportanceinbiomineralogy生物矿物学,havereceivedrecentinterest,withpotentialsadoptedbeinglargelybasedonpre-existingphosphatepotentials11,12.,CaO54.58%,P2O541.36%,F1.23%,C12.27%,H2O0.56%。其F、Cl、OH以等比计算。磷灰石按附加阴离子的不同可分为氟磷灰石（fluorapatite）Ca5PO43F、氯磷灰石（chlorapatite）Ca5PO43Cl、羟磷灰石（hydroxylapatite）Ca5PO43(OH)，它们相互间成类质同象关系。通常以氟磷灰石为常见。,Finally,arecentstudyoflithiumphosphateglassesusedaLennardJonespotentialfornon-bondedinteractions,withathreebodypotential(seeSection2)fortheOPOandPOPbonds13.,3.3.Perchlorates,chloratesandbromates,Theinterestinperchloratesandchloratesstemsfromtheirindustrialapplicationsintheagriculturalanddefence防卫industries.,Themainmotivationforthedevelopmentofpotentialmodelshasbeeninterestinmodellingtheirmorphologies.Apotentialwasdevelopedforsodiumperchlorateandsubsequentlytransferredtootheralkalimetalperchlorates,usingtheformdescribedinSection2.,Thispotentialwasusedtocalculatethecrystalmorphologyofpotassiumperchlorate,usingbothsurfaceandattachmentenergy附着能approaches14.Asimilarapproachwasusedinastudyofthealkalichloratesandbromates15.,InthesepotentialsaMorsepotentialwasusedfortheClOandBrObondedinteractions,butotherwise然而在别的方面却followedtheformdescribedinSection2.Thesepotentialsweresubsequentlyusedinamorphological形态学的studyofsodiumchlorate16.,3.4.Nitrates,Potentialsforthenitratemolecularionhavebeenobtainedbyfittingtothestructureandpropertiesofthe-phaseofpotassiumnitrate,andtestedfortransferabilityagainstthesodiumnitratestructure17.,Themainmotivation(目的)wastoobtainapotentialforuseinmodellingammoniumnitrate(seeSection3.7),however,thepotentialwasadditionallytestedbymodellingthelatticeexpansionofpotassiumnitrateusingmoleculardynamics,andcomparingwithexperimentaldata18.,3.5.Sulphate,Sulphates,alongwithcarbonateswereoneofthefirstmolecularionstobemodelled.,Potentialsincludedanearlyparameterisationthatdidnotdiscriminate区别betweenbondedandnon-bondedinteractions19,andadetailedstudyofthedivalentmetalsulphates20,wherethebondedSOinteractionwasrepresentedbyaMorsepotential.,ThispotentialhasalsobeenpartlyreparameterisedwithaharmonicpotentialreplacingtheMorsepotentialfortheSOinteraction(seeAppendix).,3.6.Ammoniumhalides,Aswiththenitrates,theammoniumhalideswerestudiedasaprerequisiteto先决条件ammoniumnitrate.,Apotentialwasfittedtoammoniumbromide,andtheammoniumparameterstransferredtoammoniumchloride,withgoodreproductionoflatticeparametersbeingachieved17.,3.7.Ammoniumnitrate,Ammoniumnitrateisprobablythemostcomplexmolecularionicsolidmodelledtodate17.,Thepotentialwasdevelopedbylookingat（考虑）theanionandcationseparately,asexplainedinSections3.4and3.6,andthenbycombiningtheparametersinamodellingstudyofthelowtemperaturephaseofthematerial.,Itwasthennecessaryonlytofitpotentialsforthecrosstermsbetweenthehydrogenoftheammoniumcationandthenitrogenandoxygenofthenitrategroup,andtorefitthehydrogenhydrogennonbondedpotential.,Theresultingpotentialwastestedusingmoleculardynamicstotestitsreproductionofthelatticeexpansionofthelowtemperaturephaseuptothephasetransition;agreementof2%orbetterwasobtained18.,4.Conclusions,Itcanbeseenfromtheexamplesconsideredinthisreviewthatadiverse不同的,变化多的rangeofmolecularionicmaterialscannowbemodelled,andmoreover,thatthemethodologyiswellestablishedforderivationofpotentialsforadditionalmaterials.,Particularly,therearegoodopportunitiestomodelmaterialscombiningammoniumandothermolecularanions,suchasammoniumperchlorate,andothermaterialsofindustrialinterest.,四、答疑,一般情况下，争对学生提出的问题进行个别答疑。,TranslatethetechnicaltermsinthepaperintoChinesebyreferringtorelevantdictionaries.2.PleasetranslatethepaperintoChinese.,五、课后作业,预习内容：,复习内容：1、复习和整理本课文的专业词汇；2、本课文的全文翻译。,X-rayDiffractionusingtheTransmissionLaueMethod,六、课堂练习,1、翻译下列词汇：,asper(inaccordancewith)N/M(neutralmark)T/T(telegraphictransfer)B/L(billoflading)SRCC(strikes,riotandcivilcommotion),FOB（FreeonBoardCFR（costfreight）CIF（CostInsuranceandFreight）,shippingadviseinvoicevalueinsurancepremiumcleanonboardbillofladingcargoreceiptinsurancepolicy,certificateoforigininspectioncertificateletterofcreditsalesproceedssalesContractcontractNo,Sellerbuyerordernotimeofdeliverymodeoftransportationpartialshipmenttransshipment,portofloadingportofdestinationRemitshippingadvicebear,bore,borneSupplementaryconflictwith,clausecabletelexfaxcommodityinvoicevaluecharter,Notifyvesseleffectshippingagentstorageexpanseinsurancepremiumthereafter,dulyshippingdurationstipulateddispatchcontractnumbergrossweightinsurance,PeoplesInsuranceCompanyofChinaconsentpremiumtrimincurredpackinghereunder,deemstipulatehereofdocumentnegotiationmemocommercialinvoice,manufacturercertificateoforiginChinaEntry-ExitInspectionandQuarantineBureau.railcustody,aircarriercustodyoftherailwaydiscrepancyandclaimqualityandquantitygoodsclaimagainst,InspectionCertificatereputableapprovedliableinsurancecompanytransportationorganizationpostoffice,amendreserveresultingtherefromforcemajeureearthquaketyphoonarbitration,InternationalEconomicandTradeArbitrationCommissionawardprovision,INCOTERMS（=InternationalChamberofCommerceTerms）,asper(inaccordancewit