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)）

第一部分化學(xué)專業(yè)基礎(chǔ)英語閱讀

（20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

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)測試方法

第二章m—V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）（Introductory

ChemistrySpecialityEnglish）,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，2005o

4、萬錫仁，InformationRetrievalandRelated

ReadingMaterials,（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，2001o

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)O

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。

綜述論文簡介

文獻(xiàn)綜述是對某一方面的專題收

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、新水平、新

原理和新技術(shù)等.

綜”是要求對文獻(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

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?？?/p>

之，文獻(xiàn)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(diǎn)、研究現(xiàn)狀和發(fā)展前景等內(nèi)容進(jìn)

行評論的科學(xué)性論文。

Computermodellingof

molecularionicmaterials

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，評論

ionicinteraction離子相互作用

covalentinteraction共價(jià)相互作用

interatomicforce原子間力

computermodeling

molecularionicmaterial

abstract

review

ionicinteraction

covalentinteraction

interatomicforce

keyword關(guān)鍵詞

interatomicpotential原子間勢函數(shù)

introduction弓|言

cation陽離子

anion陰離子

anionicmaterial陰離子材料

typify成為…的典型,代表

keyword

interatomicpotential

introduction

cation

anion

anionicmaterial

typify

calciumcarbonate碳酸鈣

molecularcationicmaterial

分子陽離子材料

ammoniumhalide鹵化錢

ammoniumnitrate硝酸錢

cohesion結(jié)合,凝聚

appendix附錄

potentialparameter勢參數(shù)

calciumcarbonate

molecularcationicmaterial

ammoniumhalide

ammoniumnitrate

Cohesion

appen-dix

potentialparameter

interatomicpotentialmodel

原子間勢函數(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

interatomicpotentialmodel

non-bondedinteraction

bondedinteraction

empiricalfitting

charge

partialcharge

formalcharge

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-stretching

bond-bending

torsionalinteraction

equilibriumbondlength

bondangle

forceconstant

harmonicfunction諧性函數(shù)

electrostaticinteraction靜電相互作用

MorsepotentialMorse勢函數(shù)

calcite方解石

Calciumcarbonate碳酸鈣

atomisticmodeling原子模擬

harmonicfunction

electrostaticinteraction

MorsepotentialMorse

calcite

Calciumcarbonate

atomisticmodeling

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

Nevertheless

reproduce

aragonitephase

Emphasis

divalentmetaldopant

phosphate磷酸鹽

aluminophosphate磷酸鋁

microporous微孔性的

orthophosphate正磷酸鹽

calcium鈣

magnesium鎂

strontium?

phosphate

aluminophosphate

microporous

orthophosphate

calcium

magnesium

strontium

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勢函數(shù)

Perchlorate,chlorateandbromate

高氯酸鹽、氯酸鹽和濾酸鹽

diphosphonate

apatite

Biomineralogy

lithiumphosphateglasse

Lennard-Jonespotential

Perchlorate5chlorateandbromate

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)

stemfrom

sodiumperchlorate

crystalmorphology

potassiumperchlorate

nitrate

Transferability

motiva-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)另!J

sulphate硫酸鹽

latticeexpansion

moleculardynamics

Parameterize

parameterisation

discriminate

sulphates

ammoniumhalide鹵化錢

prerequisiteto先決條件

ammoniumnitrate硝酸錢

ammoniumchloride氯化鐵

ammoniumnitrate硝酸鐵

lookat考慮

crossterm交叉項(xiàng)

ammoniumhalides

prerequisiteto

ammoniumnitrate

ammoniumchloride

ammoniumnitrate

lookat

crossterm

re告t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

refit

phasetransition

Conclusion

Diverse

methodology

三、課文的閱讀理解

請同學(xué)們閱讀課文內(nèi)容,

思考和回答下列問題：

1.Whatdoesthepaperrelateto?

2.Howtofindtheotherpaperswhich

relatedtothispaper?

3.Whatdoes''molecularspecies”

meaninthispaper?Pleaseexplain

itinChinese.Pleasegivethe

examplesformolecularcationic

materialsandmolecularanionic

materials

4.Whatdoplayanimportantrolein

computermodeling?

5.Whatareinteratomicpotentials?

6.Whatisthecentralaspectofworkin

computermodeling?

7.WhatdoestheAppendixlist?

8.Fornon-bondedinteractions,what

potentialfunctionareused?

9.Fornon-bondedinteractions^how

toobtainthepotentialparameters?

10.Pleasedescribethepotential

functionforbondedinteractions

11.Howtogetthepotential

parametersforbondedinteractions?

12.Whatcompoundshavepotential

functions?

13.Whichcompoundisprobablythe

mostcomplexmolecularionicsolid

modelledtodate?

14.“Themethodologyiswell

establishedforderivationof

potentialsforadditionalmaterials.”

Whatdoesitmean?(Pleaseanswerit

inChinese)

1.Whatdoesthepaperrelateto?

Thisreviewdescribes

recentadvancesandresults

achievedinthecomputer

modellingofmolecularionic

materials.

2.Howtofindtheotherpaperswhich

relatedtothispaper?

Wecanfindotherpapers

from“references”and

“keywords”inthispaper.

3.Whatdoes“molecularspecies”

meaninthispaper?Please

explainitinChinese.Pleasegive

theexamplesformolecular

cationicmaterialsandmolecular

anionicmaterials.

NH4Cl.NaNO-NH4NO.

4.Whatdoplayanimportantrolein

computermodeling?

Theinteratomicpotentials

playanimportantrolein

computermodeling.

5.Whatareinteratomicpotentials?

Interatomicpotentialsdefine

theinteratomicinteractions

responsibleforcohesion（結(jié)合

力）inmaterials.

6.Whatisthecentralaspectofwork

incomputermodeling?

Todevelopthepotential

functionsforthesystem

studiedisthecentralaspectof

workincomputermodeling.

7.WhatdoestheAppendixlist?

TheAppendixcontainsa

selectionofpotential

parametersforthematerials

8.Fornon-bondedinteractions5

whatpotentialfunctionare

used?

=2ql。+Aexp(-r,r,p)一C「「

9.Fornon-bondedinteractions5

howtoobtainthepotential

parameters?

Inmostcases,theyhave

beenobtainedbyempirical

fitting.

10.Pleasedescribethepotential

functionforbondedinteractions

Forbondedinteractions^the

importantinteractionsarebond-

stretchingsbond-bendingand

torsionalinteractions:

&0)=0.5A;(r-rny+(d-/f

+frjl-Scos(n^)]

11.Howtogetthepotential

parametersforbonded

interactions?

Valuesofforceconstantshave

usuallybeencalculatedbyempirical

fittingbutforbond?stretchingforce

constants,experimental

spectroscopicvaluesmaybe

available.

12.Whichcompoundshave

potentialparametersinthis

paper?

13.Whichcompoundisprobably

themostcomplexmolecularionic

solidmodelledtodate?

Itisammoniumnitrate.

14.“Themethodologyiswell

establishedforderivationof

potentialsforadditionalmaterials.”

Whatdoesitmean?(Pleaseanswer

itinChinese)

Computermodellingof

molecularionicmaterials

分子離子材料的計(jì)算機(jī)模擬

Abstract

Thisreviewdescribesrecent

advancesandresultsachievedinthe

computermodellingofmolecularionic

materials.Thesematerialsoffer

particularchallengesinmodelling

becausebothionicandcovalent

interactionscontributetotheir

interatomicforces,andbothare

thereforeresponsiblefortheirproperties.

Ionicmaterialshavebeen

extensivelystudied,ashave

molecularsolids,andin

modelingmolecularionic

materialssometechniques

frombothoftheseare

borrowedandused.

Keywords:

Computermodelling;

Molecularionicmaterials;

Ionic/covalentinteractions;

Interatomicpotentials

1.Introduction

Molecularionicmaterials

aredefinedasmaterialsin

whicheitherthecation,or

theanion,orboth,are

molecularspecies.

Molecularanionicmaterials

aretypified代表bycalcium

carbonate,molecularcationic

materialsincludethe

ammoniumhalides,and

ammoniumnitratehasboth

molecularanionsandcations.

Computermodellingrelies

onthespecificationofaccurate

interatomicpotentialstndefine

theinteratomicinteractions

responsibleforcohesion（結(jié)合

力）inmaterials.

Molecularionicmaterials,

withtheirbalanceofionicand

covalentinteractions,make

particulardemandson

potentials,andacentralaspect

ofworkinthisareahasbeenin

thedevelopmentofsuch

potentials.

Thisreviewwillfirstdescribe

theinteratomicpotential

modelused,puttingitinthe

contextofearlierworkon

ionicmaterials,andwillthen

goontodescribethematerials

studied,andthepotentials

developed.

AnAppendixcontaining

aselectionofpotential

parametersforthe

materialsisincluded.

2.Interatomicpotentialmodel

相互作用勢函數(shù)模型

Thepotentialmodelusedis

closelyrelatedtothatused

forionicmaterials,with

necessaryadaptations（修改）

tomodelcovalent

interactionswithinthe

moleculariongroup.

Forclarity,non-bondedand

bondedinteractionsare

consideredseparately.Fornon?

bondedinteractions,the

potentialhasthefollowingform:

A%)二邑03+M?xp(-r,p)-Cr；

Hereqi,qjarethechargeson

ionsiandj(whicharenotpart

ofthesamemolecularion),and

4〃andCareparameters

whosevaluesareobtainedfor

eachionpain

Inmostcase§9theyhavebeen

obtainedbyempiricalfitting.It

isimportanttonotethatthe

chargesofionswhicharepart

ofamolecularionorenormally

partialcharges,withthe

conditionbeingimposed把?…強(qiáng)

力口給thatthemolecularionhasa

formalchargeoverall.

Forbondedinteractions.the

importantinteractionsarebond-

stretchingsbond-bendingand

torsionalinteractions:

4k仇⑹=0.52-〃J+05kti(fi-%)

+frjl—Scos(n^)]

Hereka,kbandktare

bond-stretching,bond-

bendingandtorsional

forceconstants,and>0,90

areequilibriumbond

lengthsandbondangles,

respectively.

Valuesofforceconstants

haveusuallybeencalculated

byempiricalfitting,butfor

b(md-stretchingforce

constants,experimental

spectroscopicvaluesmaybe

available.

Itshouldbenotedthat

forbondedinteractions

definedbytheharmonic

functiongivenabove,

electrostaticinteractions

arenotincluded.

Analternativetotheuse

ofaharmonicpotentialis

theMorsepotential,which

hasbeenusedinsomecases,

forexampleinRef.[4]on

calcite.方解石

3.Studiesofspecificsystems

Inthissection,thespecific

molecularionicsystems

modelledtodatewillbe

considered.Sincethissubject

hasnotbeenreviewedbefore,

someolderworkwillbe

included.

3.1Calciumcarbonateand

calcite彼酸鈣和方解石（六

方晶系））

Calciumcarbonatewasthe

firstmolecularionicmaterialto

studyusingatomisticmodelling,

withthreepotentialsappearing

in1992[1-3L

Thesepotentialsdidnot

distinguishbetweenbonded

andnon-bondedinteractions,

employingaBuckingham

potentialfortheC-O

interaction.

Neverthelesstheywere

abletoreproducethe

structureandproperties

ofcalcitewell,and(they

were)transfeiredwellto

thearagonite文石(正交

晶系)phase.

Arefinementtothepotential

inRef.[3]appearedin1996[4],

inwhichtheC-Ointeraction

wasmodelledusingaMorse

potentiaLandtemperature

dependenceofthestructure

wasincludedinthefit.

SimilarlyarefinementtoRef.[2],

usingaharmonicC-Ointeraction

hasbeenderived[5].Finally,anew

setofpotentialswaspublishedin

2000[6],inwhichtheemphasis重點(diǎn)

wasonprovidingaconsistently

derivedsetofpotentialsformetal

carbonatesanddivalentmetal

dopants.摻雜物

3.2.Phosphates（磷酸鹽）

Analternativetreatment

waspresentedforthe

aluminophosphates,which

formmicroporous微孔性的

solids*

Aninterestingfeatureofthis

potentialwasthealmostunique

useofaformalchargeforthe

phosphorousion[9].The

orthophosphates,specifically

calcium.magnesiumand

strontium鋸.havealsobeen

modelled[10]?

Theapatite（磷灰石）minerals,

particularexamplesofcalcium

phosphatemineralsof

importanceinbiomineralogy生

物礦物學(xué)>>havereceivedrecent

interest5withpotential]adopted

beinglargelybasedonpre?

existingphosphatepotentials

[11J2L

CaO54.58%,P2O541.36%,F1.23%,C

2.27%,H2O0.56%O其F、Cl、OH以等

比計(jì)算。磷灰石按附加陰離子的不同可分

氟磷灰石(fluorapatite)Ca5[PO4]3F>

磷灰石(chlorapatite)Ca5[PO4]3CI>

廨灰石(hydroxylapatite)

a5[PO4]3(OH),它們相互間成類質(zhì)同象

系。通常以氟磷灰石為常見。

Finally,arecentstudyof

lithiumphosphateglassesused

aLennard-Jonespotentialfor

non-bondedinteractions-with

athreebodypotential(see

Section2)fortheO-P-Oand

P-O-Pbonds[13].

3.3.Perchlorates^chloratesandbromates

Theinterestin

perchloratesandchlorates

stemsfromtheirindustrial

applicationsinthe

agriculturalanddefence防衛(wèi)

industries.

Themainmotivationforthe

developmentofpotentialmodels

hasbeeninterestinmodelling

theirmorphologies.Apotential

wasdevelopedforsodium

perchlorateandsubsequently

transferredtootheralkalimetal

perchlorates^usingtheform

describedinSection2.

Thispotentialwasusedto

calculatethecrystalmorphology

ofpotassiumperchlorate^using

bothsurfaceandattachment

energy附著能approaches[14]?A

similarapproachwasusedina

studyofthealkalichloratesand

bromates[15]?

InthesepotentialsaMorse

potentialwasusedfortheCl-O

andBr-Obondedinteractions5

butotherwise然而在別的方面卻

followedtheformdescribedin

Section2.Thesepotentialswere

subsequentlyusedina

morphological形態(tài)學(xué)的studyof

sodiumchlorate[16].

3.4.Nitrates

Potentialsforthenitrate

molecularionhavebeenobtained

byfittingtothestructureand

propertiesofthea?phaseof

potassiumnitrate,andtestedfor

transferabilityagainstthe

sodiumnitratestructure[17]?

Themainmotivation(目的)was

toobtainapotentialforusein

modellingammoniumnitrate(see

Section3.7).however,the

potentialwasadditionallytested

bymodellingthelatticeexpansion

ofpotassiumnitrateusing

moleculardynamics,and

comparingwithexperimental

data[18].

3.5.Sulphate

Sulphates,alongwith

carbonateswerecueofthe

firstmolecularionstobe

modelled.

Potentialsincludedanearly

parameterisationthatdidnot

discriminate區(qū)另（jbetweenbonded

andnon?b（）iidedinteractions[19入

andadetailedstudyofthe

divalentmetalsulphates[20h

wherethebondedS-O

interactionwasrepresentedbya

Morsepotential.

Thispotentialhasalsobeen

partlyreparameterisedwitha

harmonicpotentialreplacing

theMorsepotentialfortheS-

Ointeraction(seeAppendix).

3.6.Ammoniumhalides

Aswiththenitrates,the

ammoniumhalideswere

studiedasaprerequisiteto

先決條件ammoniumnitrate.

Apotentialwasfittedto

ammoniumbromide,andthe

ammoniumparameters

transferredtoammonium

chloride,withgood

reproductionoflattice

parametersbeingachieved

HU

3.7.Ammoniumnitrate

Ammoniumnitrateis

probablythemostcomplex

molecularionicsolid

modelledtodate[17].

Thepotentialwasdevelopedby

lookingat（考慮）theanion

andcationseparately,as

explainedinSections3?4and36

andthenbycombiningthe

parametersinamodellingstudy

ofthelowtemperaturephaseof

thematerial.

Itwasthennecessaryonlyto

fitpotentialsforthecrossterms

betweenthehydrogenofthe

ammoniumcationandthe

nitrogenandoxygenofthe

nitrategroup,andtorefitthe

hydrogen—hydrogennon-

bondedpotential.

Theresultingpotentialwastested

usingmoleculardynamicstotest

itsreproductionofthelattice

expansionofthelowtemperature

phaseuptothephasetransition;

agreementof2%orbetterwas

obtained[18].

4.Conclusions

Itcanbeseenfromtheexample]

consideredinthisreviewthata

diverse不同的.變化多的rangeof

molecularionicmaterialscannow

bemodelled,andmoreover5thatthe

methodologyiswellestablishedfor

derivationofpotentialsfor

additionalmaterials.

Particularly5therearegood

opportunitiestomodelmaterials

combiningammoniumandother

molecularanions,inchas

ammoniumperchlorate,and

othermaterialsofindustrial

intereste

四、答疑

一般情況下，爭對學(xué)生提

出的問題進(jìn)行個(gè)別答疑。

五、課后作業(yè)

1.Translatethetechnicaltermsinthe

paperintoChinesebyreferringto

relevantdictionaries.

2.PleasetranslatethepaperintoChinese.

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。

預(yù)習(xí)內(nèi)容：

X-rayDiffractionusingthe

TransmissionLaueMethod

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(strikes5riotandcivil

commotion)

FOB(FreeonBoard

CFR(costfreight)

CIF(CostInsuranceandFreight)

shippingadvise

invoicevalue

insurancepremium

cleanonboard

billoflading

cargoreceipt

insurancepolicy

certificateoforigin

inspectioncertificate

letterofcredit

salesproceeds

salesContract

contractNo

Seller

buyer

orderno

timeofdelivery

modeoftransportation

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InternationalEconomicandTrade

ArbitrationCommis