You are on page 1of 40

EPJ Web of Conferences 30, 04001 (2012)

DOI: 10.1051/epjconf/20123004001
Owned by the authors, published by EDP Sciences, 2012

 D ^EDZ

E  
/E^dE ^&

Marc Meunier
Accelrys

Introduction to
Materials Studio

[04001]

Organized by

Thibault Charpentier thibault.chapentier@cea.fr


Patrick Berthault patrick.berthault@cea.fr
Constantin Meis constantin.meis@cea.fr
Article available at http://www.epj-conferences.org or http://dx.doi.org/10.1051/epjconf/20123004001

This is an Open Access article distributed under the terms of the Creative Commons Attribution License 2.0, which
permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
,QWURGXFWLRQWR
0DWHULDOV6WXGLR

0DWHULDOV6WXGLR
7RROV

)LOHV 
)ROGHUV

)LJXUHV
7DEOHV

3URSHUWLHV -REV
UXQQLQJ

04001-p.2
'LIIHUHQW%XLOGHUV

%XLOG3RO\PHUV

04001-p.3
%XLOGD
+RPRSRO\PHU

%XLOG%ORFN&RSRO\PHU

04001-p.4
%XLOG5DQGRP&RSRO\PHU

'HQGULPHU

04001-p.5
%XLOG&U\VWDOV

7RROVIRUEXLOGLQJQDQRVWUXFWXUHVZLWKWKH
0DWHULDOV9LVXDOL]HU

04001-p.6
1DQRFOXVWHU%XLOGHUV

:LGHUDQJHRI
VKDSHV
(OHPHQWVXEVWLWXWLRQ
IXQFWLRQ OLQHDU
TXDGUDWLFRU
H[SRQHQWLDO DORQJ
V\PPHWU\GLUHFWLRQV
9DFDQF\IXQFWLRQ
2SWLRQDOFDSSLQJRI
EURNHQERQGV

'LVSOD\6W\OH
9DULRXVVW\OHV

6FDOHIDFWRU
GLVSOD\OHQJWK c  VFDOH YHFWRU
PDJQLWXGH

8VHZLWK9HFWRUVGLDORJ
WRVHOHFWVSHFLILF
YHFWRUV

04001-p.7
9LEUDWLRQDO$QDO\VLV

1RZZLWKYHFWRUV

3DUW,,,QWURGXFWLRQWR0DWHULDOV0RGHOLQJ

04001-p.8
:K\PRGHOLQJ"

VWUXFWXUHVSURFHVVHV DQG SURSHUWLHV DUHQXPHULFDOO\


VLPXODWHG EDVHGIXOO\RULQSDUWRQIXQGDPHQWDOODZVRI
SK\VLFV

EHVLGHVPRGHOLQJVWDEOHPROHFXOHVVRPHPHWKRGVPD\
EHXVHGWRPRGHODOVRVKRUWOLYHG VSHFLHV XQVWDEOH
LQWHUPHGLDWHV DQGWUDQVLWLRQVWDWHV

LPSRUWDQWLQVXSSRUWLQJRUUHSODFLQJ H[SHULPHQWDO
VWXGLHV

0RWLYDWLRQIRUPRGHOLQJDQGVLPXODWLRQ
0RUHHIILFLHQWXVHRI5 'UHVRXUFHV
%HWWHUXQGHUVWDQGLQJRIKRZDQGZK\ D
SURGXFWRUDSURFHVVLVZRUNLQJ

)DVWHUGHOLYHU\RISURGXFWVWRPDUNHW
7ULDODQGHUURUH[SHULPHQWLV
WLPHFRQVXPLQJ

6ROXWLRQVWRFULWLFDOUHVHDUFKSUREOHPV
6KHOIOLIH6WDELOLW\&RPSDWLELOLW\
6ROXWLRQVRIWHQFRPHIURPDGDSWLQJRU
FRQWUROOLQJPROHFXODUOHYHOEHKDYLRXU

04001-p.9
:KDWLVPDWHULDOVVLPXODWLRQ"
,PSRVVLEOHGDIILFKHUOLPDJH

HJPRUSKRORJ\
GUXJGHOLYHU\
HJ SHUPHDWLRQFU\VWDOOLVDWLRQ

HJ HOHFWURQLFVFDWDO\VLV
6FDOH

0XOWL6FDOHPRGHOLQJ

Atomistic/QM
Simulation + Analytical Instruments

Descriptors
Mesoscale Correlations
QSAR/QSPR
Simulation +
Analytical Instruments

04001-p.10
,VVXHVWKDWVLPXODWLRQFDQDGGUHVV
Quantum
5HDFWLYLW\(OHFWURQLF2SWLF0DJQHWLF Mechanics
0LVFLELOLW\&RPSDWLELOLW\6ROXELOLW\
Atomistic
'LIIXVLRQSHUPHDWLRQPHPEUDQHWUDQVSRUW

Accuracy
Simulation
$GKHVLRQ LHLQWHUDFWLRQVZLWKVXUIDFHV
&U\VWDOOL]DWLRQDQGSRO\PRUSKLVP
0LFHOOHRUYHVLFOHIRUPDWLRQDQGSURSHUWLHV
Mesoscale
(PXOVLRQVNLQHWLFVDQGSURSHUWLHV
Simulation
3RO\PHULFPLFURVSKHUHVUHOHDVHSURILOHV

&RUUHODWLYHPHWKRGV HJ46$5 Increasing Scale


of Study

0RGHOLQJDQGVLPXODWLRQPHWKRGVLQ06

4XDQWXP0HFKDQLFV

$WRPLVWLF0RGHOLQJ

0HVRVFDOH0RGHOLQJ

&U\VWDO0RGHOLQJ

&RUUHODWLRQ0HWKRGV 46$5

04001-p.11
4XDQWXP0HFKDQLFV
7KH6FKU|GLQJHUHTXDWLRQ

H = E
0HWKRGVGLIIHULQKRZ+DQG DUHGHVFULEHG

+NLQHWLFHQHUJ\SRWHQWLDOHQHUJ\([F

GHVFULEHGZLWKHOHFWURQLFZDYHIXQFWLRQV
QXPHULFDO672*72 RUSODQHZDYHV

4XDQWXP0HFKDQLFV')7

'HQVLW\)XQFWLRQDO7KHRU\ ')7  $OOJURXQGVWDWHSURSHUWLHVRI


DV\VWHPDUHIXQFWLRQRIWKHFKDUJHGHQVLW\

+RKHQEHUJ .RKQHTXDWLRQ
Etotal = T [] +U[] + Exc[]

.RKQ 6KDPHTXDWLRQ
! 2
+V ({ri })({ri }) = E({ri })
2m

04001-p.12
4XDQWXP0HFKDQLFV
6WURQJSRLQWV
&KHPLFDOUHDFWLRQVDQGWUDQVLWLRQVWDWH
(OHFWURQLFRSWLFDODQGPDJQHWLFSURSHUWLHV

/LPLWDWLRQV
6LPXODWLRQWLPHJURZWKVDV1 ZKHUH1LV
WKHQXPEHURIHOHFWURQV7KHUHLVD
FRPSXWDWLRQDOOLPLWRIaDWRPVRUDIHZ
SLFRVHFRQGV

'0RO&$67(3

:KDWFDQEHFDOFXODWHG"
'02/ QXPHULFDOIXQFWLRQV &$67(3 SODQHZDYHV
0ROHFXOHVLQWKHJDVSKDVHSHULRGLF 3HULRGLFV\VWHPV
V\VWHPV 6WUXFWXUDO3URSHUWLHV
5HDFWLRQ0RGHOLQJ JDVSKDVH (OHFWURQLFDQG0DJQHWLF
VROXWLRQRQVXUIDFHV 3URSHUWLHV
7KHUPRG\QDPLFV 'LIIXVLRQ
2SWLFDO6SHFWUD ,5VSHFWUD %XONDQG(ODVWLF3URSHUWLHV
7'')7 89YLV DQGRSWLFDO /67467
SURSHUWLHV 670 VFDQQLQJWXQQHOLQJ
0ROHFXODU'\QDPLFV 'LIIXVLRQ PLFURVFRS\ DQDO\VLV
/67467 :RUNIXQFWLRQV
6ROYHQWHIIHFWV ((/6(/1(6VSHFWUD
ZRUNIXQFWLRQV 5DPDQ,QWHQVLWLHV
'LVSHUVLRQFRUUHFWLRQ 'LVSHUVLRQ&RUUHFWLRQ

Extra Tool: CASTEP solid state NMR

04001-p.13
6HPLHPSLULFDOPHWKRGV

7KH\VROYHDQDSSUR[LPDWHIRUPRIWKH6FKU|GLQJHU
HTXDWLRQ
F C = SC E FC = C E

2QO\YDOHQFHHOHFWURQVDUHFRQVLGHUHG
7KHVHPHWKRGVXVHSDUDPHWHUVGHULYHGIURP
H[SHULPHQWDOGDWDWRVLPSOLI\WKHFRPSXWDWLRQ

9$03

6HPLHPSLULFDOPHWKRGV

6WURQJSRLQWV
7KH\DUHUHODWLYHO\LQH[SHQVLYHDQG
SURYLGHUHDVRQDEOHTXDOLWDWLYHGHVFULSWLRQV
RIPROHFXODUV\VWHPVFDQEHXVHGRQD3&

/LPLWDWLRQV
&DQRQO\EHXVHGIRUHOHPHQWVDQG
LQWHUDFWLRQVIRUZKLFKLWKDVEHHQ
SDUDPHWHULVHG
30FRYHUVHOHPHQWV

04001-p.14
:KDWFDQEHFDOFXODWHG"

)DVWVWUXFWXUH2SWLPL]DWLRQ
)DVWWUDQVLWLRQVWDWHORFDOL]DWLRQ
6WUXFWXUDOSURSHUWLHV
2SWLFDOVSHFWUD 89YLV
&&KHPLFDOVKLIW

(OHFWURVWDWLFV
6ROYHQWHIIHFWV

4000
)RU([DPSOH5HDFWLYHFHQWUHRQD]HROLWH

8VXDODSSURDFKVHOHFWLQJDFOXVWHUFRPSULVLQJHQRXJKIUDPHZRUNWRPLPLF
WKHDFWLYHVLWHSOXVDELWRIWKHEXON

3UREOHPWKHUHLVYDFXXPDOODURXQGDQGWKHHOHFWURVWDWLFLQWHUDFWLRQVDUH
VHYHUHO\QHJOHFWHG
40UHJLRQ
:LWK40(5$ZHFDQGRWKHIROORZLQJ
HOHFWURQLFVWUXFWXUH
FKDQJHV

00UHJLRQ
00 40
HPEHGGLQJRI40UHJLRQ
HQYLURQPHQWHIIHFWV

40(5$
04001-p.15
0ROHFXODU0HFKDQLFV 00
$PROHFXOHLVGHVFULEHGDVDVHULHVRIFKDUJHGSRLQWV DWRPV 
OLQNHGE\VSULQJV ERQGV 

$PDWKHPDWLFDOGHVFULSWLRQRIWKLVV\VWHPLVNQRZQDVD
IRUFHILHOG

7KHIRUFHILHOG LVXVHGWRFDOFXODWHWKHUHODWLYHSRWHQWLDOHQHUJ\
RIWKHPROHFXOH UHODWLYHWRRWKHUFRQIRUPDWLRQVRIWKHVDPH
PROHFXOH 

00 5HSUHVHQWDWLRQRIDIRUFHILHOG

3RWHQWLDO(QHUJ\
(WRWDO (YDOHQFH (FURVVWHUP (QRQERQG

9DOHQFH,QWHUDFWLRQV
(YDOHQFH (ERQG (DQJOH (WRUVLRQ (RRS (8%

1RQERQG,QWHUDFWLRQV
(QRQERQG (YG: (&RXORPE (KERQG

04001-p.16
00 5HSUHVHQWDWLRQRIDIRUFHILHOG

00 0ROHFXODU'\QDPLFV 0'


0ROHFXODU '\QDPLFV 0' VROYHV WKH 1HZWRQV HTXDWLRQV RI
PRWLRQ IRU HDFK DWRP

fi = mi ai
2ri
fi = mi 2
t

&ODVVLFDOHTXDWLRQVRIPRWLRQDUHGHWHUPLQLVWLF

7KLVDOORZVXVWRVWXG\WKHHYROXWLRQRIV\VWHPVDVDIXQFWLRQRI
WLPHWHPSHUDWXUHDQGSUHVVXUH ZKLFKDUHUHODWHGE\
VWDWLVWLFDOPHFKDQLFV

04001-p.17
0ROHFXODU0HFKDQLFV
6WURQJSRLQWV
:HFDQGHDOZLWKELJJHUV\VWHPV
:HFDQVLPXODWHG\QDPLFSURFHVVHV HJGLIIXVLRQ
SKDVHWUDQVLWLRQ
/LPLWDWLRQV
)RUFHILHOGVDUHYDOLGIRUDOLPLWHGW\SHRIPDWHULDO
7KHUHLVQRERQGEUHDNLQJRUIRUPLQJLQYROYHG LH
QRFKHPLVRUSWLRQ
6L]HRIV\VWHPa DWRPVRUDIHZQDQRVHFRQGV V
SRVVLEOH

'LVFRYHU*8/3)RUFLWHSOXV

:KDWFDQEHFDOFXODWHG"
3URSHUW\FDOFXODWLRQV
3DLUFRUUHODWLRQIXQFWLRQ SURELQJVSHFLILFLQWHUDFWLRQV
/HQJWKDQJOHGLKHGUDOGLVWULEXWLRQV HIIHFWVRQPROHFXODU
JHRPHWU\
&RQFHQWUDWLRQSURILOHV LQWHUIDFLDOSURSHUWLHV
2ULHQWDWLRQDOFRUUHODWLRQ OLTXLGFU\VWDOOLQHSKDVHV
'\QDPLFFDOFXODWLRQV
06'YHORFLW\DXWRFRUUHODWLRQVSDFHWLPHFRUUHODWLRQ
WUDQVSRUW
'LSROHDXWRFRUUHODWLRQ YLEUDWLRQDOEHKDYLRXU VSHFWURVFRS\
6KHDUVWUHVVWLPHFRUUHODWLRQ IOXLGYLVFRVLW\
(ODVWLFFRQVWDQWV PHFKDQLFDOSURSHUWLHV
0XOWLFRPSRQHQWV\VWHPV
,QWHUDFWLRQHQHUJ\ FRPSDWLELOLW\

04001-p.18
0HVRVFDOHPRGHOLQJ
6PDOOHVWXQLWLVDJURXSRIDWRPVFDOOHGEHDG

/RQJHUWLPH
DQGOHQJWK
VFDOHV
/DZVRIFODVVLFDOSK\VLFV

'3' 'LVVLSDWLYH3DUWLFOHG\QDPLFV  fi = (F Cons


ij + FijDisip + FijRandom )
1HZWRQVHTXDWLRQVRIPRWLRQ j i

d A (r )
0HVR'<16WRFKDVWLF'LIIXVLRQ = M A B [ A B ] +
HTXDWLRQV dt

0HVRVFDOHPRGHOLQJ
6WURQJSRLQWV
,Q0HVRPHWKRGVDWRPVDUHQRWVSHFLILFDOO\WUHDWHG
UHDFKPXFKODUJHUOHQJWKDQGWLPHVFDOHV

/LPLWDWLRQV
6SHFLILFLQWHUDFWLRQVDUHKDUGHUWRPRGHOGHILQLQJ
WKHDYHUDJHIRUFHVWKDWEHVWUHSUHVHQWDVSHFLILF
V\VWHPFDQEHGLIILFXOW
0LQLPXPRIWZRFRPSRQHQWV

0HVR'<1'3'

04001-p.19
:KDWFDQEHFDOFXODWHG"
6HJUHJDWLRQ
,QWHUIDFLDOWHQVLRQ
6WUHVVWHQVRU
%XONYLVFRVLW\
6KHDUYLVFRVLW\
7HPSHUDWXUHGHSHQGHQFHRIPLVFLELOLW\
&ULWLFDO0LFHOOH&RQFHQWUDWLRQ &0&
3UHVVXUH
%HDGFRUUHODWLRQV
'LIIXVLYLWLHV

0HVRFLWH
FRPELQHVWZREHDGEDVHGPHWKRGV
&RDUVHJUDLQHGPROHFXODUG\QDPLFV &*0'
+DUGERG\LQWHUDFWLRQVFKDUJHGEHDGV
,QFOXGHVVWHULFHIIHFWVGHWDLOHGGHVFULSWLRQRI
LQWHUDFWLRQVUHTXLUHG

'LVVLSDWLYHSDUWLFOHG\QDPLFV '3'
6RIWSRWHQWLDOVIHZHUSDUDPHWHUVORQJHUWLPH
DQGOHQJWKVFDOHVORQJFKDLQSRO\PHUV

6WXG\SURSHUWLHVDWORQJHUWLPHDQGOHQJWKVFDOHV
WKDQDWRPLVWLFVLPXODWLRQV PHVRSKDVHIRUPDWLRQ
GLIIXVLRQLQELOD\HUVQDQRWXEHRULHQWDWLRQHWF

04001-p.20
&U\VWDOVWUXFWXUHGHWHUPLQDWLRQIURP
SRZGHUGLIIUDFWLRQGDWD
&U\VWDOVWUXFWXUHLPSRUWDQWIRUSDWHQWLQJ

&U\VWDOVWUXFWXUHLPSRUWDQWDVSUHUHTXLVLWHIRU
WKHXQGHUVWDQGLQJRIPRVWVROLGVWDWHSURSHUWLHV

6LQJOHFU\VWDOVODUJHHQRXJKIRUGLIIUDFWLRQ
H[SHULPHQWVDUHIUHTXHQWO\GLIILFXOWRU
LPSRVVLEOHWRREWDLQ

5HIOH[5HIOH[3OXV5HIOH[43$;&HOO

5RXWHVWRGHWHUPLQHFU\VWDOVWUXFWXUHV

04001-p.21
'LUHFWVSDFHPHWKRGV
60000

Indexing
50000
40000
30000
20000
10000
0 10 20 30 40 50

Pawley Refinement

Global Optimization

Rietveld Refinement

2WKHUFU\VWDOORJUDSK\WRROV

0RUSKROJ\ SUHGLFWLRQRIWKHPRUSKRORJ\RIWKH
FU\VWDOVWDUWLQJIURPWKHDWRPLFVWUXFWXUHRID
FU\VWDO FU\VWDOVKDSHVXUIDFHVWDELOLW\DLGVWKH
GHYHORSPHQWRIWDLORUPDGHDGGLWLYHV

3RO\PRUSKSUHGLFWRU SUHGLFWLRQRISRWHQWLDO
SRO\PRUSKVGLUHFWO\IURPWKHPROHFXODU
VWUXFWXUH
)DLOU\ULJLG QRQ LRQLFPROHFXOHV &12+
3RVVLEOHSDFNLQJDUUDQJHPHQWVDUHJHQHUDWHGLQ
DOOUHDVRQDEOHVSDFHJURXSVVHDUFKLQJIRU
PLQLPXPODWWLFHHQHUJ\

04001-p.22
:KDWFDQEHFDOFXODWHG"
3RZGHUGLIIUDFWLRQSDWWHUQRIDFU\VWDO 5HIOH[3RZGHU'LIIUDFWLRQ
&U\VWDOVWUXFWXUH
)URPSRZGHUGDWD 3RZGHU6ROYH
)URPDOLVWRIWKHRUHWLFDOWULDOVWUXFWXUHV 3RO\PRUSK
0RUSKRORJ\SUHGLFWLRQ 0RUSKRORJ\
&RQVLGHUSRVVLEOHHIIHFWV TXDOLWDWLYHO\ RIWDLORUPDGH
DGGLWLYHVDQGVROYHQWVE\LGHQWLI\LQJLPSRUWDQWLQWHUDFWLRQVDW
NH\JURZWKIDFHV
3UHGLFWWKHPRUSKRORJLFDOHIIHFWVRIPRGLI\LQJWKHJURZWKUDWHV
RISDUWLFXODUIDFHV
5HODWHSUHGLFWHGPRUSKRORJ\WRH[SHULPHQWHQDEOLQJLQGH[LQJ
RIH[SHULPHQWDOGDWD

&RUUHODWLYHPHWKRGV
$GGUHVVHVWZRTXHVWLRQV
:KDWIHDWXUHVRIDPROHFXOHDIIHFWLWVDFWLYLW\"
:KDWFDQEHPRGLILHGWRHQKDQFHLWVSURSHUWLHV"

4XDQWLWDWLYHLQWKDWDPDWKHPDWLFDOPRGHOLVXVHGWR
DFFRXQWIRUWKHREVHUYHGDFWLYLW\
+DSSLQHVV I PRQH\ORYHFDUKROLGD\
46$5SURSHUW\ I QRRIFDUERQDWRPV
VXUIDFHDUHD

46$56\QWKLD 3RO\PHUV

04001-p.23
&RUUHODWLYHPHWKRGV

6WURQJSRLQWV
 $OORZVWRFRYHUWLPHDQGVL]HUDQJHRYHUWKH
VWDQGDUGPROHFXODUPRGHOLQJ DJHLQJRGRXU
EULOOLDQFH

/LPLWDWLRQV
7KHFRUUHODWLRQVDUHOLPLWHGWRDYHU\
VSHFLILFUDQJHRIFRPSRQHQWV
6XFFHVVRIWKHFRUUHODWLRQVGHSHQGRQ
WKHTXDOLW\RIWKHGDWD

46$54XDQWLWDWLYH6WUXFWXUH$FWLYLW\5HODWLRQVKLS

04001-p.24
2WKHU0RGXOHVLQ06

$GVRUSWLRQ/RFDWRU
$PRUSKRXV&HOO
%OHQGV
&RQIRUPHUV
6FULSWLQJ
6RUSWLRQ

$GVRUSWLRQ/RFDWRU
'HWHUPLQHVHQHUJHWLFDOO\
IDYRXUDEOHSRVLWLRQVRID
? DGVRUEDWHLQSHULRGLFDQG
DSHULRGLFVWUXFWXUHV

04001-p.25
$PRUSKRXV&HOO
&RQVWUXFWLRQRIFRPSOH[DPRUSKRXVV\VWHPV

&RQVWUXFWLRQ

3DFNLQJ

&RQILQHG/D\HU

%OHQGV

$WRROWRHVWLPDWHWKHPLVFLELOLW\EHKDYLRXURIELQDU\
PL[WXUHV
VROYHQWVROYHQWSRO\PHUVROYHQWDQGSRO\PHUSRO\PHU
PL[WXUHV

WKHWKHUPRG\QDPLFVRIPL[LQJLVGLUHFWO\SUHGLFWHGIURP
WKHFKHPLFDOVWUXFWXUHVRIWKHWZRFRPSRQHQWV
PROHFXODUVWUXFWXUHVDQGDIRUFHILHOGDVLQSXW

3KDVHGLDJUDPV FULWLFDOSRLQWVELQRGDODQGVSLQRGDOFXUYHV 
,QWHUDFWLRQSDUDPHWHU
0L[LQJHQHUJ\
)UHHHQHUJ\RIPL[LQJLVRWKHUPV
(QHUJ\GLVWULEXWLRQIXQFWLRQV
%LQGLQJFRQILJXUDWLRQVVRUWHGE\HQHUJ\

04001-p.26
&RQIRUPHUV

7KHPRGXOHSURYLGHVPHWKRGVIRUVHDUFKLQJWKH
FRQIRUPDWLRQDOVSDFHRIQRQSHULRGLFPROHFXODUV\VWHPV
LQRUGHUWRGHULYHDUHDVRQDEOHVDPSOLQJRIWKHORZHQHUJ\
FRQIRUPDWLRQV

7KHVHWRIURWDWDEOHWRUVLRQDQJOHVRIWKHPROHFXODU
V\VWHPLVH[SORUHGV\VWHPDWLFDQGVWRFKDVWLF UDQGRP 
VHDUFKHV

$DVHWRIFRQIRUPHUVLVREWDLQHGDQGDUDQJHRI
GHVFULSWRUV
HQDEOLQJWRSHUIRUPDGHWDLOHGDQDO\VLVRIWKHVWUXFWXUHV

6LPSOH 1RWVRVLPSOH

CIS

TRANS

04001-p.27
6FULSWLQJLQ06
:KDWLVLW"
6HUYHUVLGHVFULSWLQJ
:LOOEHDQHYROYLQJSURMHFWZLOOEHORRNLQJIRUIHHGEDFNIRU
LPSURYHPHQWVIRUWKHQH[WUHOHDVH
&KHPLVWU\PRGHODQG)RUFLWH'0RO&&'&')7%&U\VWDOORJUDSK\
&$67(3$PRUSKRXV&HOO0HVRFLWH9$03
:LOOEHH[WHQGHGWRLQFOXGHRWKHUPRGXOHVLQIXWXUHUHOHDVHV
$FFHVVLVWRDORWRI0DWHULDOV9LVXDOL]HUIXQFWLRQDOLW\ FKHPLVWU\
PRGHODQGDVVRFLDWHGREMHFWV

3HUOLVWKHVFULSWLQJODQJXDJH
:ULWHDQGWHVWVFULSWRQFOLHQWEHIRUHVXEPLWWLQJWRVHUYHU
)XOO\GRFXPHQWHG$3,DQGH[DPSOHVFULSWVDQGWXWRULDO

6FULSWLQJ(GLWRU

6\QWD[
KLJKOLJKWLQJ

%RRNPDUNV

/LQH
QXPEHUV

6\QWD[
&KHFN
DQG2XWSXW
WDEV

04001-p.28
6RUSWLRQ

3XWPROHFXOHV VRUEDWHV LQWRDWKUHHGLPHQVLRQDO


SHULRGLFVWUXFWXUHZLWKSRUHV VRUEHQW

7\SLFDOH[DPSOHVRIVRUEHQWVLQFOXGH]HROLWHV
DOXPLQRSKRVSKDWHVFOD\VQDQRWXEHVSRO\PHU
PHPEUDQHVVLOLFDJHOVDFWLYDWHGFDUERQVDQGPHWDO
RUJDQLFIUDPHZRUNV

7KHLQIRUPDWLRQWKDWFDQEHREWDLQHGDGVRUSWLRQ
LVRWKHUPVELQGLQJVLWHVELQGLQJHQHUJLHVJOREDO
PLQLPXPVRUEDWHORFDWLRQVGHQVLW\DQGHQHUJ\ILHOGV
HQHUJ\GLVWULEXWLRQVVRUSWLRQVHOHFWLYLWLHVVROXELOLWLHV
LVRVWHULFKHDWVDQG+HQU\FRQVWDQWV

3DUW,,,&DVH6WXGLHV

04001-p.29
9LVXDOLVLQJ5HDFWLYLW\

ESP

(OHFWURVWDWLFSRWHQWLDO (63 
3RVLWLYHUHJLRQV UHG FRUUHVSRQGWRHOHFWURQGHILFLHQWDUHDV
VXEMHFWWRQXFOHRSKLOLFDWWDFN

1HJDWLYHUHJLRQV EOXH FRUUHVSRQGWRHOHFWURQULFKDUHDV VXEMHFWWR


HOHFWURSKLOLFDWWDFN

7RZDUGV,PSURYHG=LQF&RUURVLRQ,QKLELWRUV
 8QGHUVWDQGLQJWKH5ROHRI6LODQHVRQ=Q2,
2XWOLQH
7KHDLPLVWRSURGXFHFRDWLQJVZKLFKSUHYHQW
FRUURVLRQRI]LQFDV]LQFR[LGHIRUPVDVDWKLQILOP
XQGHUDWPRVSKHULFFRQGLWLRQV

7KHEHKDYLRXURIWKUHHVLODQHPROHFXOHV>@RQ=Q2
R[LGHVXUIDFHVKDVEHHQVWXGLHG

$PRUSKRXV&HOOZDVXVHGWRFUHDWHVROYHQWVLODQH
FHOOVZKLFKDUHSODFHGRQWKHR[LGHVXEVWUDWH

04001-p.30
7RZDUGV,PSURYHG=LQF&RUURVLRQ,QKLELWRUV
 8QGHUVWDQGLQJWKH5ROHRI6LODQHVRQ=Q2,,
Two configurations:
A - only the silane head group binds to
the surface
B - both the head and tail are in contact
with the surface

Both effects are only seen in the presence of


solvent, without the solvent, the B is the most
dominant for all of the silanes.

Eads correspond to the degree of polarity; amino >


thiol > octyl

5HDFWLRQSDWKZD\7UDQVLWLRQ6WDWH 76

7UDQVLWLRQ6WDWH
6WDWLRQDU\SRLQWRQ Transition State

3(6
(QHUJ\JUDGLHQW Ea
Energy

YDQLVKHV
+HVVLDQPDWUL[KDV Reactants Products
Hf
RQH LPDJLQDU\
IUHTXHQF\
Reaction Coordinates

04001-p.31
5LQJRSHQLQJSRO\PHUL]DWLRQUHDFWLRQ
7ZRSRVVLEOHVLWHVIRUWKHULQJ
RSHQLQJ RIFDSURODFWRQH
 WKHDF\OLFFDUERQ
 DQDON\OLFVLWH

M &DOFXODWLRQRIWKHSRWHQWLDO
VXUIDFHIRUDIXOOVHWRI
LQWHUPHGLDWHV

N &DOFXODWLRQRI7UDQVLWLRQ6WDWH
/67467

$QDO\VLVVKRZHGWKDWWKHULQJRSHQLQJDWWKHDF\OLFVLWH KDVDPXFK
ORZHUHQHUJ\ PRUHIDYRUDEOH$JUHHPHQWZLWK105UHVXOWV

0LFURSKDVHIRUPDWLRQ '3'
5HVHDUFKHUVDW8QLOHYHU VWXGLHGWKHPHVRSKDVHIRUPDWLRQRIOLQHDU
$P%Q GLEORFNPHOWV DSSOLFDWLRQVIRRGGHWHUJHQWVSHUVRQDOFDUH

0RUSKRORJ\RIFRSRO\PHUEOHQGVZLWKYDU\LQJUDWLRVRIKHDGWRWDLOJURXSVL]H

([SODLQLQJPLFURSKDVHPHFKDQLVPVHQDEOHVUHVHDUFKHUVWRGHVLJQ
PDWHULDOVSURFHVVHVPRUHHDVLO\VDYLQJWLPHDQGUHGXFLQJSURFHVVLQJ
SUREOHPV

04001-p.32
3DUW9

3UREOHP6ROYLQJ$SSURDFKLQ0ROHFXODU
0RGHOLQJ

RUZKDWDPRGHOHUGRHV
:KLFK
+RZWR
0HWKRG"
&KRRVH"

5HVXOWV
ZKDWGR
WKH\PHDQ"
"""""""

:KLFKPHWKRG"
$OOPHWKRGVIRUHYHU\WKLQJ"
5(0(0%(5
,IODUJHUWLPHDQGVSDFHGRPDLQVDUHDFFHVVHG
VSHFLILFLW\DQGDFFXUDF\DUHORVW

40
$WRPLVWLF
0HVRVFDOH
7LPH6L]H$FFXUDF\6SHFLILFLW\

,WLVHVVHQWLDO WRFKRRVHWKHULJKWPHWKRG IRUJHWWLQJWKHEHVW


UHVXOWV5HVXOWVKDYHWREHDQDO\]HG7KLVLVWKHZRUNRID
PRGHOHUWRR

04001-p.33
+RZWRFKRRVH"
')7 (OHFWURQLFSURSHUWLHVRUFKHPLFDOSKHQRPHQD
%UHDNIRUPERQGV
(OHFWURQLFSURSHUWLHV
$FFXUDF\LVP\PDLQFRQFHUQWLPHLVVHFRQGDU\
7KHV\VWHPLVVPDOO DERXWDWRPV

6HPLHPSLULF (OHFWURQLFSURSHUWLHVRUFKHPLFDOSKHQRPHQD
6WLOOLQWHUHVWHGLQEUHDNLQJIRUPLQJERQGVDQG
HOHFWURQLFSURSHUWLHVEXW
 ,QWHUHVWHGRQO\LQDILUVWJXHVV
 7LPHLVPRUHLPSRUWDQWWKDQDFFXUDF\
 1HHGWRGHDOZLWKDELJTXDQWLW\RIDWRPV

+RZWRFKRRVH"
$WRPLVWLF 3K\VLFDOSKHQRPHQD
1RWLQWHUHVWHGLQHOHFWURQV
+XJHTXDQWLW\RIPROHFXOHVDWRPV
7DUJHWLQJV\VWHPVRIc PD[LPXP
3URFHVVHVLQYROYLQJ[ V

0HVRVFDOH 6RIWPDWHULDOV
1RWLQWHUHVWHGLQHOHFWURQV
1RWLQWHUHVWHGLQFRQIRUPDWLRQV
0\V\VWHPVDUHQRWFU\VWDOOLQHVHPLFU\VWDOOLQH
,KDYHDWOHDVWGLIIHUHQWFRPSRQHQWV
,PWDUJHWLQJV\VWHPVVL]HPLFURPHWHUDQGWLPHPLFURVHFRQG

04001-p.34
5XOHRIWKXPE SDUW

+RZPXFKWLPHGR\RXKDYH"

+RZDFFXUDWHO\GR\RXQHHG\RXUUHVXOWVWREH" RU
ZKDWDSSUR[LPDWLRQVDUHDFFHSWDEOHDQGZKDW
DUHQW

+RZPDQ\DWRPVGR\RXKDYHLQ\RXUV\VWHP"

:KDWFRPSXWDWLRQDOUHVRXUFHVGR\RXKDYHDFFHVVWR"

:KDW0DWHULDOVGR\RXZDQWWRVWXG\"

5XOHRIWKXPE SDUW

6PDOORUJDQLFPROHFXOHV $OOWHFKQLTXHVDSSOLFDEOH

3RO\PHUV 8VXDOO\WRRELJWRXVH40WHFKQLTXHV*HQHUDOO\XVH
0ROHFXODU0HFKDQLFV0HVRVFDOHDQG46$5WRROVWRVWXG\WKHP
5HFHQWO\KDYHEHHQDEOHWRXVH40PHWKRGVWRVWXG\VPDOO
ROLJRPHUV

,QRUJDQLFPDWHULDOV 4XDQWXP0HFKDQLFVDQG0ROHFXODU0HFKDQLFV
/LPLWHGDSSOLFDWLRQVRI46$5

3XUHPHWDOV 4XDQWXP0HFKDQLFV6RPHOLPLWHGVWXGLHVXVLQJ
0ROHFXODU0HFKDQLFV*8/3

04001-p.35
5XOHRIWKXPE SDUW
:KHQXVLQJIRUFHILHOGV

)RUFHILHOGSDUDPHWHUVDUHGHULYHGHPSLULFDOO\7\SLFDOO\WKH
SDUDPHWHUVDUHDGMXVWHGLWHUDWLYHO\WRPDWFKH[SHULPHQWDOGDWD

1RWDOOPDWHULDOVKDYHEHHQSDUDPHWHUL]HG
3RO\PHUV 0RVWIRUFHILHOGVGRZHOO&203$66LVWKHSUHIHUUHG
DSSURDFK DOVRJRRGIRUPROHFXODUFU\VWDOV
6PDOORUJDQLFPROHFXOHV  $VDERYH
,QRUJDQLFPDWHULDOV /LPLWHGDYDLODELOLW\VRPHSDUDPHWHUVLQ
&203$66VRPHLQFYIIBDXJ)RUFHILHOGVIURPWKHRSHQ
OLWHUDWXUH
3XUHPHWDOV VSHFLDOIRUFHILHOGV

%XW
:KDWLI\RXZDQWWRVWXG\WKHHYROXWLRQRIDV\VWHPGXULQJKRXUVRU
DSKHQRPHQDWKDWKDVDVL]HRIFP"

7U\WRVWXG\WKHSUREOHPIURPDQRWKHUDQJOH
:KDWDERXWVWXG\LQJWKHLQLWLDODQGWKHILQDO
V\VWHPV EHIRUHDQGDIWHUDUHDFWLRQ "
:KDWDERXWVWXG\LQJWKHLQWHUIDFH"

,IUHGXFLQJWKHWLPHVL]HVFDOHGRHVQRWJLYH\RXWKHLQIRUPDWLRQ
46$5
,I\RXKDYHDORWRIGDWDEXWOLWWOHFKHPLFDORUSK\VLFDO
NQRZOHGJHRIWKHV\VWHP
8VHIXOWRJHQHUDWHFRUUHODWLRQVLQV\VWHPVRUWRILQG
RXWZKLFKIDFWRUVFRQWURODFHUWDLQSURSHUW\

04001-p.36
6WHSVUHTXLUHGIRUPROHFXODUPRGHOLQJ
0ROHFXODU0RGHOLQJ LQPRVWFDVHV LQYROYHVIRXUPDLQVWHSV

6NHWFKPROHFXOH%XLOG6XUIDFH
0RGHO%XLOGLQJ &U\VWDO3RO\PHU &OHDQ
'DWD%DVH/LWHUDWXUH

5HILQH2SWLPL]H0LQLPL]HZLWK
0RGHO5HILQHPHQW WKHFKRVHQPHWKRG
0LQLPL]H'\QDPLFV

3URGXFWLRQVWDJH
6LPXODWLRQ$OJRULWKP &DOFXODWLRQ'\QDPLFV

&DOFXODWLRQRI3URSHUWLHV
$QDO\VLV 6SHFWUD2UELWDOV

+RZWRSURFHHG"
'HILQHWKHWRSLF

'HILQHWKHTXHVWLRQ

$QVZHUWRWKHTXHVWLRQ
&KRRVHWKHWHFKQLTXHPRGHO

0RGLILFDWLRQV
0DNHFDOFXODWLRQV $QDO\VH5HVXOWV
12

<(6
9DOLGDWLRQ 6DWLVILHG" 0DNHPRUHFDOFXODWLRQV

04001-p.37
,PSRUWDQW
6RPHWLPHVQRWRQO\RQHWHFKQLTXHZLOOJLYHDOOWKHDQVZHUV
'LIIHUHQWWHFKQLTXHVZLOOWDFNOHGLIIHUHQWDQJOHV
RIWKHSUREOHP

<RXQHHGVFLHQWLILFEDFNJURXQGRQWKHGRPDLQRIVWXG\
5LJKWFKRLFHRIPRGHOVLPXODWLRQWRRO
&RUUHFWDQDO\VLVRIWKHUHVXOWV
<RXZDQWWRNHHSWKHUHIHUHHVKDSS\

0LQLPXPFRPSXWHUUHTXLUHPHQWVDUHRNEXW
0HPRU\ WKHPRUH5$0\RXUFRPSXWHUKDVWKH
EHWWHU
&38VSHHG WKHIDVWHUWKHEHWWHU

0RUH,QIRUPDWLRQ
2XU:HEVLWHV
ZZZDFFHOU\VFRP
ZZZDFFHOU\VRUJ

04001-p.38
04001-p.39
04001-p.40

You might also like