信息檢索與文獻閱讀 化學0701 0702 2010年04月23日 第一部分化學專業基礎英語閱讀 20學時 第二部分英文閱讀材料 12學時 第三部分信息檢索 16學時 第一章作為定量科學和物質科學的化學第二章原子 分子和離子第三章氣態第四章熱化學第五章有機化合物和基團的命名第六章無機化學 有機化學 物理化學 分析化學化學術語 第一部分化學專業基礎英語閱讀 20學時 第二部分英文閱讀材料 12學時 第一章松香酸度的標準測試方法第二章 族半導體制備的新方法 InP納米晶的超聲化學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算機模擬第四章透射Laue法的X射線衍射 第三部分信息檢索 16學時 第一章信息檢索基礎第二章超星圖書館第三章中國期刊網第四章維普第五章工程索引 Ei 第六章美國化學文摘 CA 第七章專利 教材和參考書 1 魏高原 化學專業基礎英語知識 I IntroductoryChemistrySpecialityEnglish 北京大學出版社 2004 2 ReadingMaterials 自編講義 3 陳英 科技信息檢索 第二版 科學出版社 2005 4 萬錫仁 InformationRetrievalandRelatedReadingMaterials 待出版 5 美 PhilipBall著 魏高原等注釋 化學專業基礎英語 II 北京大學出版社 2001 課堂教學內容安排 第一節課 教學要求說明 詞匯預習 課文閱讀理解第二節課 課文閱讀理解 續 答疑 布置課后作業 詞匯和短文翻譯 書面練習 一 教學要求掌握 期刊綜述論文的書寫格式 有關專業詞匯和科技英語的表達 熟悉 有關分子模擬的基本知識 了解 分子模擬的研究現狀 文獻綜述是對某一方面的專題收集大量情報資料后經綜合分析而寫成的一種學術論文 它是科學文獻的一種 文獻綜述是反映當前某一領域中某分支學科或重要專題的最新進展 學術見解和建議 它往往能反映出有關問題的新動態 新趨勢 新水平 新原理和新技術等 綜述論文簡介 綜 是要求對文獻資料進行綜合分析 歸納整理 使材料更精練明確 更有邏輯層次 述 就是要求對綜合整理后的文獻進行比較專門的 全面的 深入的 系統的論述 總之 文獻綜述是作者對某一方面問題的歷史背景 前人工作 爭論焦點 研究現狀和發展前景等內容進行評論的科學性論文 Computermodellingofmolecularionicmaterials分子離子材料的計算機模擬 二 詞匯 NewWordsandExpressions computermodeling計算機模擬molecularionicmaterial分子離子材料abstract摘要review綜述 評論ionicinteraction離子相互作用covalentinteraction共價相互作用interatomicforce原子間力 computermodelingmolecularionicmaterialabstractreviewionicinteractioncovalentinteractioninteratomicforce keyword關鍵詞interatomicpotential原子間勢函數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結合 凝聚appendix附錄potentialparameter勢參數 calciumcarbonatemolecularcationicmaterialammoniumhalideammoniumnitrateCohesionappen dixpotentialparameter interatomicpotentialmodel原子間勢函數模型non bondedinteraction非鍵相互作用bondedinteraction成鍵相互作用empiricalfitting經驗擬合charge電荷partialcharge分數電荷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 bond stretchingbond bendingtorsionalinteractionequilibriumbondlengthbondangleforceconstant harmonicfunction諧性函數electrostaticinteraction靜電相互作用MorsepotentialMorse勢函數calcite方解石Calciumcarbonate碳酸鈣atomisticmodeling原子模擬 harmonicfunctionelectrostaticinteractionMorsepotentialMorsecalciteCalciumcarbonateatomisticmodeling nevertheless然而reproduce重現aragonitephase文石 結晶富鈣碳酸鈣的一種正交晶礦物emphasis重點divalentmetaldopant二價金屬摻雜物 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lithiumphosphateglass磷酸鋰玻璃Lennard JonespotentialL J勢函數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晶體形態學potassiumperchlorate高氯酸鉀nitrate硝酸鹽transferability可移植性motivation目的 動機 stemfromsodiumperchloratecrystalmorphologypotassiumperchloratenitrateTransferabilitymotiva tion latticeexpansion點陣參數膨脹moleculardynamics分子動力學parameterize確定 的參數 用參數表示parameterisation參數化discriminate區別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 ammoniumhalidesprerequisitetoammoniumnitrateammoniumchlorideammoniumnitratelookatcrossterm refit重新擬合 整修phasetransition相變conclusion結論diverse不同的 變化多的methodology方法學 方法論 refitphasetransitionConclusionDiversemethodology 三 課文的閱讀理解 請同學們閱讀課文內容 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分子離子材料的計算機模擬 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 結合力 inmaterials Molecularionicmaterials withtheirbalanceofionicandcovalentinteractions makeparticulardemandsonpotentials andacentralaspectofworkinthisareahasbeeninthedevelopmentofsuchpotentials Thisreviewwillfirstdescribetheinteratomicpotentialmodelused puttingitinthecontextofearlierworkonionicmaterials andwillthengoontodescribethematerialsstudied andthepotentialsdeveloped AnAppendixcontainingaselectionofpotentialparametersforthematerialsisincluded 2 Interatomicpotentialmodel相互作用勢函數模型 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 havereceivedrecentinterest withpotentialsadoptedbeinglargelybasedonpre existingphosphatepotentials 11 12 CaO54 58 P2O541 36 F1 23 C12 27 H2O0 56 其F Cl OH以等比計算 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 它們相互間成類質同象關系 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形態學的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 爭對學生提出的問題進行個別答疑 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