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 calciumcarbonatemolecularcationicmaterialammoniumhalideammoniumnitrateCohesionappen dixpotentialparameter 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Lennard JonespotentialL J势函数Perchlorate chlorateandbromate高氯酸盐 氯酸盐和溴酸盐 diphosphonateapatiteBiomineralogylithiumphosphateglasseLennard JonespotentialPerchlorate 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 stemfromsodiumperchloratecrystalmorphologypotassiumperchloratenitrateTransferabilitymotiva tion 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 4 oncalcite 方解石 3 Studiesofspecificsystems Inthissection thespecificmolecularionicsystemsmodelledtodatewillbeconsidered Sincethissubjecthasnotbeenreviewedbefore someolderworkwillbeincluded 3 1Calciumcarbonateandcalcite 碳酸钙和方解石 六方晶系 Calciumcarbonatewasthefirstmolecularionicmaterialtostudyusingatomisticmodelling withthreepotentialsappearingin1992 1 3 Thesepotentialsdidnotdistinguishbetweenbondedandnon bondedinteractions employingaBuckinghampotentialfortheC Ointeraction Neverthelesstheywereabletoreproducethestructureandpropertiesofcalcitewell and theywere transferredwelltothearagonite文石 正交晶系 phase ArefinementtothepotentialinRef 3 appearedin1996 4 inwhichtheC OinteractionwasmodelledusingaMorsepotential andtemperaturedependenceofthestructurewasincludedinthefit Similarly arefinementtoRef 2 usingaharmonicC Ointeractionhasbeenderived 5 Finally anewsetofpotentialswaspublishedin2000 6 inwhichtheemphasis重点wasonprovidingaconsistentlyderivedsetofpotentialsformetalcarbonatesanddivalentmetaldopants 掺杂物 3 2 Phosphates 磷酸盐 Analternativetreatmentwaspresentedforthealuminophosphates whichformmicroporous微孔性的solids Aninterestingfeatureofthispotentialwasthealmostuniqueuseofaformalchargeforthephosphorousion 9 Theorthophosphates specificallycalcium magnesiumandstrontium锶 havealsobeenmodelled 10 Theapatite 磷灰石 minerals particularexamplesofcalciumphosphatemineralsofimportanceinbiomineralogy生物矿物学 havereceivedrecentinterest withpotentialsadoptedbeinglargelybasedonpre existingphosphatepotentials 11 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 Ca5 PO4 3F 氯磷灰石 chlorapatite Ca5 PO4 3Cl 羟磷灰石 hydroxylapatite Ca5 PO4 3 OH 它们相互间成类质同象关系 通常以氟磷灰石为常见 Finally arecentstudyoflithiumphosphateglassesusedaLennard Jonespotentialfornon bondedinteractions withathreebodypotential seeSection2 fortheO P OandP O Pbonds 13 3 3 Perchlorates chloratesandbromates Theinterestinperchloratesandchloratesstemsfromtheirindustrialapplicationsintheagriculturalanddefence防卫industries Themainmotivationforthedevelopmentofpotentialmodelshasbeeninterestinmodellingtheirmorphologies Apotentialwasdevelopedforsodiumperchlorateandsubsequentlytransferredtootheralkalimetalperchlorates usingtheformdescribedinSection2 Thispotentialwasusedtocalculatethecrystalmorphologyofpotassiumperchlorate usingbothsurfaceandattachmentenergy附着能approaches 14 Asimilarapproachwasusedinastudyofthealkalichloratesandbromates 15 InthesepotentialsaMorsepotentialwasusedfortheCl OandBr Obondedinteractions butotherwise然而在别的方面却followedtheformdescribedinSection2 Thesepotentialsweresubsequentlyusedinamorphological形态学的studyofsodiumchlorate 16 3 4 Nitrates Potentialsforthenitratemolecularionhavebeenobtainedbyfittingtothestructureandpropertiesofthe phaseofpotassiumnitrate andtestedfortransferabilityagainstthesodiumnitratestructure 17 Themainmotivation 目的 wastoobtainapotentialforuseinmodellingammoniumnitrate seeSection3 7 however thepotentialwasadditionallytestedbymodellingthelatticeexpansionofpotassiumnitrateusingmoleculardynamics andcomparingwithexperimentaldata 18 3 5 Sulphate Sulphates alongwithcarbonateswereoneofthefirstmolecularionstobemodelled Potentialsincludedanearlyparameterisationthatdidnotdiscriminate区别betweenbondedandnon bondedinteractions 19 andadetailedstudyofthedivalentmetalsulphates 20 wherethebondedS OinteractionwasrepresentedbyaMorsepotential ThispotentialhasalsobeenpartlyreparameterisedwithaharmonicpotentialreplacingtheMorsepotentialfortheS Ointeraction seeAppendix 3 6 Ammoniumhalides Aswiththenitrates theammoniumhalideswerestudiedasaprerequisiteto先决条件ammoniumnitrate Apotentialwasfittedtoammoniumbromide andtheammoniumparameterstransferredtoammoniumchloride withgoodreproductionoflatticeparametersbeingachieved 17 3 7 Ammoniumnitrate Ammoniumnitrateisprobablythemostcomplexmolecularionicsolidmodelledtodate 17 Thepotentialwasdevelopedbylookingat 考虑 theanionandcationseparately asexplainedinSections3 4and3 6 andthenbycombiningtheparametersinamodellingstudyofthelowtemperaturephaseofthematerial Itwasthennecessaryonlytofitpotentialsforthecrosstermsbetweenthehydrogenoftheammoniumcationandthenitrogenandoxygenofthenitrategroup andtorefitthehydrogen hydrogennon bondedpotential Theresultingpotentialwastestedusingmoleculardynamicstotestitsreproductionofthelatticeexpansionofthelowtemperaturephaseuptothephasetransition agreementof2 orbetterwasobtained 18 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 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