17.分子離子材料的計(jì)算機(jī)模擬.ppt

信息檢索與文獻(xiàn)閱讀 化學(xué)0701 0702 2010年04月23日 第一部分化學(xué)專業(yè)基礎(chǔ)英語閱讀 20學(xué)時(shí) 第二部分英文閱讀材料 12學(xué)時(shí) 第三部分信息檢索 16學(xué)時(shí) 第一章作為定量科學(xué)和物質(zhì)科學(xué)的化學(xué)第二章原子 分子和離子第三章氣態(tài)第四章熱化學(xué)第五章有機(jī)化合物和基團(tuán)的命名第六章無機(jī)化學(xué) 有機(jī)化學(xué) 物理化學(xué) 分析化學(xué)化學(xué)術(shù)語 第一部分化學(xué)專業(yè)基礎(chǔ)英語閱讀 20學(xué)時(shí) 第二部分英文閱讀材料 12學(xué)時(shí) 第一章松香酸度的標(biāo)準(zhǔn)測(cè)試方法第二章 族半導(dǎo)體制備的新方法 InP納米晶的超聲化學(xué)合成第三章專利說明書第四章銷售合同第四章分子離子材料的計(jì)算機(jī)模擬第四章透射Laue法的X射線衍射 第三部分信息檢索 16學(xué)時(shí) 第一章信息檢索基礎(chǔ)第二章超星圖書館第三章中國期刊網(wǎng)第四章維普第五章工程索引 Ei 第六章美國化學(xué)文摘 CA 第七章專利 教材和參考書 1 魏高原 化學(xué)專業(yè)基礎(chǔ)英語知識(shí) I IntroductoryChemistrySpecialityEnglish 北京大學(xué)出版社 2004 2 ReadingMaterials 自編講義 3 陳英 科技信息檢索 第二版 科學(xué)出版社 2005 4 萬錫仁 InformationRetrievalandRelatedReadingMaterials 待出版 5 美 PhilipBall著 魏高原等注釋 化學(xué)專業(yè)基礎(chǔ)英語 II 北京大學(xué)出版社 2001 課堂教學(xué)內(nèi)容安排 第一節(jié)課 教學(xué)要求說明 詞匯預(yù)習(xí) 課文閱讀理解第二節(jié)課 課文閱讀理解 續(xù) 答疑 布置課后作業(yè) 詞匯和短文翻譯 書面練習(xí) 一 教學(xué)要求掌握 期刊綜述論文的書寫格式 有關(guān)專業(yè)詞匯和科技英語的表達(dá) 熟悉 有關(guān)分子模擬的基本知識(shí) 了解 分子模擬的研究現(xiàn)狀 文獻(xiàn)綜述是對(duì)某一方面的專題收集大量情報(bào)資料后經(jīng)綜合分析而寫成的一種學(xué)術(shù)論文 它是科學(xué)文獻(xiàn)的一種 文獻(xiàn)綜述是反映當(dāng)前某一領(lǐng)域中某分支學(xué)科或重要專題的最新進(jìn)展 學(xué)術(shù)見解和建議 它往往能反映出有關(guān)問題的新動(dòng)態(tài) 新趨勢(shì) 新水平 新原理和新技術(shù)等 綜述論文簡(jiǎn)介 綜 是要求對(duì)文獻(xiàn)資料進(jìn)行綜合分析 歸納整理 使材料更精練明確 更有邏輯層次 述 就是要求對(duì)綜合整理后的文獻(xiàn)進(jìn)行比較專門的 全面的 深入的 系統(tǒng)的論述 總之 文獻(xiàn)綜述是作者對(duì)某一方面問題的歷史背景 前人工作 爭(zhēng)論焦點(diǎn) 研究現(xiàn)狀和發(fā)展前景等內(nèi)容進(jìn)行評(píng)論的科學(xué)性論文 Computermodellingofmolecularionicmaterials分子離子材料的計(jì)算機(jī)模擬 二 詞匯 NewWordsandExpressions computermodeling計(jì)算機(jī)模擬molecularionicmaterial分子離子材料abstract摘要review綜述 評(píng)論ionicinteraction離子相互作用covalentinteraction共價(jià)相互作用interatomicforce原子間力 computermodelingmolecularionicmaterialabstractreviewionicinteractioncovalentinteractioninteratomicforce keyword關(guān)鍵詞interatomicpotential原子間勢(shì)函數(shù)introduction引言cation陽離子anion陰離子anionicmaterial陰離子材料typify成為 的典型 代表 keywordinteratomicpotentialintroductioncationanionanionicmaterialtypify calciumcarbonate碳酸鈣molecularcationicmaterial分子陽離子材料ammoniumhalide鹵化銨ammoniumnitrate硝酸銨cohesion結(jié)合 凝聚appendix附錄potentialparameter勢(shì)參數(shù) calciumcarbonatemolecularcationicmaterialammoniumhalideammoniumnitrateCohesionappen dixpotentialparameter interatomicpotentialmodel原子間勢(shì)函數(shù)模型non bondedinteraction非鍵相互作用bondedinteraction成鍵相互作用empiricalfitting經(jīng)驗(yàn)擬合charge電荷partialcharge分?jǐn)?shù)電荷formalcharge形式電荷 interatomicpotentialmodelnon bondedinteractionbondedinteractionempiricalfittingchargepartialchargeformalcharge bond stretching鍵伸縮bond bending鍵彎曲torsionalinteraction張力 扭力 作用equilibriumbondlength平衡鍵長bondangle鍵角forceconstant力常數(shù) bond stretchingbond bendingtorsionalinteractionequilibriumbondlengthbondangleforceconstant harmonicfunction諧性函數(shù)electrostaticinteraction靜電相互作用MorsepotentialMorse勢(shì)函數(shù)calcite方解石Calciumcarbonate碳酸鈣atomisticmodeling原子模擬 harmonicfunctionelectrostaticinteractionMorsepotentialMorsecalciteCalciumcarbonateatomisticmodeling nevertheless然而reproduce重現(xiàn)aragonitephase文石 結(jié)晶富鈣碳酸鈣的一種正交晶礦物emphasis重點(diǎn)divalentmetaldopant二價(jià)金屬摻雜物 NeverthelessreproducearagonitephaseEmphasisdivalentmetaldopant phosphate磷酸鹽aluminophosphate磷酸鋁microporous微孔性的orthophosphate正磷酸鹽calcium鈣magnesium鎂strontium鍶 phosphatealuminophosphatemicroporousorthophosphatecalciummagnesiumstrontium diphosphonate二磷酸鹽apatite磷灰石 一種自然的 多色的鈣氟化物磷酸鹽biomineralogy生物礦物學(xué)lithiumphosphateglass磷酸鋰玻璃Lennard JonespotentialL J勢(shì)函數(shù)Perchlorate chlorateandbromate高氯酸鹽 氯酸鹽和溴酸鹽 diphosphonateapatiteBiomineralogylithiumphosphateglasseLennard JonespotentialPerchlorate chlorateandbromate stemfrom起源于sodiumperchlorate高氯酸鈉crystalmorphology晶體形態(tài)學(xué)potassiumperchlorate高氯酸鉀nitrate硝酸鹽transferability可移植性motivation目的 動(dòng)機(jī) stemfromsodiumperchloratecrystalmorphologypotassiumperchloratenitrateTransferabilitymotiva tion latticeexpansion點(diǎn)陣參數(shù)膨脹moleculardynamics分子動(dòng)力學(xué)parameterize確定 的參數(shù) 用參數(shù)表示parameterisation參數(shù)化discriminate區(qū)別sulphate硫酸鹽 latticeexpansionmoleculardynamicsParameterizeparameterisationdiscriminatesulphates ammoniumhalide鹵化銨prerequisiteto先決條件ammoniumnitrate硝酸銨ammoniumchloride氯化銨ammoniumnitrate硝酸銨lookat考慮crossterm交叉項(xiàng) ammoniumhalidesprerequisitetoammoniumnitrateammoniumchlorideammoniumnitratelookatcrossterm refit重新擬合 整修phasetransition相變conclusion結(jié)論diverse不同的 變化多的methodology方法學(xué) 方法論 refitphasetransitionConclusionDiversemethodology 三 課文的閱讀理解 請(qǐng)同學(xué)們閱讀課文內(nèi)容 思考和回答下列問題 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 結(jié)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分子離子材料的計(jì)算機(jī)模擬 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 結(jié)合力 inmaterials Molecularionicmaterials withtheirbalanceofionicandcovalentinteractions makeparticulardemandsonpotentials andacentralaspectofworkinthisareahasbeeninthedevelopmentofsuchpotentials Thisreviewwillfirstdescribetheinteratomicpotentialmodelused puttingitinthecontextofearlierworkonionicmaterials andwillthengoontodescribethematerialsstudied andthepotentialsdeveloped AnAppendixcontainingaselectionofpotentialparametersforthematerialsisincluded 2 Interatomicpotentialmodel相互作用勢(shì)函數(shù)模型 Thepotentialmodelusediscloselyrelatedtothatusedforionicmaterials withnecessaryadaptations 修改 tomodelcovalentinteractionswithinthemoleculariongroup Forclarity non bondedandbondedinteractionsareconsideredseparately Fornon bondedinteractions thepotentialhasthefollowingform Hereqi qjarethechargesonionsiandj whicharenotpartofthesamemolecularion andA r andCareparameterswhosevaluesareobtainedforeachionpair Inmostcases theyhavebeenobtainedbyempiricalfitting Itisimportanttonotethatthechargesofionswhicharepartofamolecularionarenormallypartialcharges withtheconditionbeingimposed把 強(qiáng)加給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 碳酸鈣和方解石 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重點(diǎn)wasonprovidingaconsistentlyderivedsetofpotentialsformetalcarbonatesanddivalentmetaldopants 摻雜物 3 2 Phosphates 磷酸鹽 Analternativetreatmentwaspresentedforthealuminophosphates whichformmicroporous微孔性的solids Aninterestingfeatureofthispotentialwasthealmostuniqueuseofaformalchargeforthephosphorousion 9 Theorthophosphates specificallycalcium magnesiumandstrontium鍶 havealsobeenmodelled 10 Theapatite 磷灰石 minerals particularexamplesofcalciumphosphatemineralsofimportanceinbiomineralogy生物礦物學(xué) havereceivedrecentinterest withpotentialsadoptedbeinglargelybasedonpre existingphosphatepotentials 11 12 CaO54 58 P2O541 36 F1 23 C12 27 H2O0 56 其F Cl OH以等比計(jì)算 磷灰石按附加陰離子的不同可分為氟磷灰石 fluorapatite Ca5 PO4 3F 氯磷灰石 chlorapatite Ca5 PO4 3Cl 羥磷灰石 hydroxylapatite Ca5 PO4 3 OH 它們相互間成類質(zhì)同象關(guān)系 通常以氟磷灰石為常見 Finally arecentstudyoflithiumphosphateglassesusedaLennard Jonespotentialfornon bondedinteractions withathreebodypotential seeSection2 fortheO P OandP O Pbonds 13 3 3 Perchlorates chloratesandbromates Theinterestinperchloratesandchloratesstemsfromtheirindustrialapplicationsintheagriculturalanddefence防衛(wèi)industries Themainmotivationforthedevelopmentofpotentialmodelshasbeeninterestinmodellingtheirmorphologies Apotentialwasdevelopedforsodiumperchlorateandsubsequentlytransferredtootheralkalimetalperchlorates usingtheformdescribedinSection2 Thispotentialwasusedtocalculatethecrystalmorphologyofpotassiumperchlorate usingbothsurfaceandattachmentenergy附著能approaches 14 Asimilarapproachwasusedinastudyofthealkalichloratesandbromates 15 InthesepotentialsaMorsepotentialwasusedfortheCl OandBr Obondedinteractions butotherwise然而在別的方面卻followedtheformdescribedinSection2 Thesepotentialsweresubsequentlyusedinamorphological形態(tài)學(xué)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區(qū)別betweenbondedandnon bondedinteractions 19 andadetailedstudyofthedivalentmetalsulphates 20 wherethebondedS OinteractionwasrepresentedbyaMorsepotential ThispotentialhasalsobeenpartlyreparameterisedwithaharmonicpotentialreplacingtheMorsepotentialfortheS Ointeraction seeAppendix 3 6 Ammoniumhalides Aswiththenitrates theammoniumhalideswerestudiedasaprerequisiteto先決條件ammoniumnitrate Apotentialwasfittedtoammoniumbromide andtheammoniumparameterstransferredtoammoniumchloride withgoodreproductionoflatticeparametersbeingachieved 17 3 7 Ammoniumnitrate Ammoniumnitrateisprobablythemostcomplexmolecularionicsolidmodelledtodate 17 Thepotentialwasdevelopedbylookingat 考慮 theanionandcationseparately asexplainedinSections3 4and3 6 andthenbycombiningtheparametersinamodellingstudyofthelowtemperaturephaseofthematerial Itwasthennecessaryonlytofitpotentialsforthecrosstermsbetweenthehydrogenoftheammoniumcationandthenitrogenandoxygenofthenitrategroup andtorefitthehydrogen hydrogennon bondedpotential Theresultingpotentialwastestedusingmoleculardynamicstotestitsreproductionofthelatticeexpansionofthelowtemperaturephaseuptothephasetransition agreementof2 orbetterwasobtained 18 4 Conclusions Itcanbeseenfromtheexamplesconsideredinthisreviewthatadiverse不同的 變化多的rangeofmolecularionicmaterialscannowbemodelled andmoreover thatthemethodologyiswellestablishedforderivationofpotentialsforadditionalmaterials Particularly therearegoodopportunitiestomodelmaterialscombiningammoniumandothermolecularanions suchasammoniumperchlorate andothermaterialsofindustrialinterest 四 答疑 一般情況下 爭(zhēng)對(duì)學(xué)生提出的問題進(jìn)行個(gè)別答疑 TranslatethetechnicaltermsinthepaperintoChinesebyreferringtorelevantdictionaries 2 PleasetranslatethepaperintoChinese 五 課后作業(yè) 預(yù)習(xí)內(nèi)容 復(fù)習(xí)內(nèi)容 1 復(fù)習(xí)和整理本課文的專業(yè)詞匯 2 本課文的全文翻譯 X rayDiffractionusingtheTransmissionLaueMethod 六 課堂練習(xí) 1 翻譯下列詞匯 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 People 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