original_proposal/talk/original_proposal.backup.fm

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БP Elucidation of Structural {@Changes in Osmotically 
Б,`Swollen Polymer Hydrogels
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Б ┴`Matthew A. Meineke
Б!┴`Department of Chemistry
Б"`University of Notre Dame
Б#`Notre Dame, IN 
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Б&┴Сl└       October 1, 2001└
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HH┴╘┬И;6HH┴╘┬ИБ:Б6Б6       О Ёl┬d├;ZБ:Б:
HH┴╘┬И;[Б8HH┴╘┬И┬Б:Б-`Outline
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Б/I`Background
Б1f`Gel Volume Phase Transition
Б2`Weakly charged polymer gels
Б3`polyelectrolyte polymer gels
Б4`
Б5`
Б6`Research Goals
Б7`"Weakly charged polymer simulation
Б8`#Polyelectrolyte polymer simulation
Б9`
Б:`
Б;`Methodology
Б<`Gibbs ensemble Monte Carlo
Б=`Parallel tempering
Б>`Expanded Ensemble
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HH┴╘┬И;]Б8HH┴╘┬ИБ7Б=Б9Б9     О Ёl┬d├;{Б=Б=HH┴╘┬И;|Б;HH┴╘┬И┴╗Б=БA Reversible Volume Phase C@Transition
БB
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3БD└С .A reversible volume phase transition has been @+observed in a number of polymer hydrogels.
БE`
!БF 0This phase transition has been proposed to play @-an important role in neural impulse channels
БG`
!БH /The transition has been linked to a variety of @thermodynamic variables
БI`Temperature
БJ`Solvent polarity
AБK`Ionic strength of solvent
HH┴╘┬И;~Б;HH┴╘┬ИБ:Б@Б<Б<     О Ёl┬d├;ЮБ@Б@Q?┴╘┬И;ЯБ>Q?┴╘┬И┬~ фБaБaБaБ@БL`Weakly Charged Gel
БM
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БO!ПUT└HUT .N-Isopropylacrylamide-co-Acrylic Acid polymer └dUR@(NIPA/AAc)
БP*└А №`'research by Shibayama   ёet al       ╫.
ВA└Щ № 6Shibayama, M.; Tanaka, T.; Han, C. C.   ┘Journal of └п №@>Chemical Physics      ╪    ╠1992        ╪,   ┘97  ╪, 6842-6854
БQЖкк└└кж`
БR!ПUT└╒UO 2Studied the Gel structure around the phase transi0└ёUM*tion using Small Angle Neutron Scattering @(SANS)
БS*`Found microphase separation
БT`#Regions were on the order of 300 Б
БUЖкк┴XкЫ`
БV!ПUT┴mUD 2The size of the spacing did not seem to correlate ┴ЙUB@.with the theoretical AAc monomer distribution
#БW* -Random distribution would give a distance of @37.3 Б
aБ0 ,Block co-polymerization gives approximately  H100 Б└

Q?┴╘┬И;бБ>Q?┴╘┬ИБ=БCБ?Б?     О Ёl┬d├;┤БCБC
HH┴╘┬И;╡БAHH┴╘┬И┴ЎБCБY`Polyelectrolyte Gel
Б\
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Б]I`%Sodium Polyacrylate in salt solution
Б^f`$Research done by Horkay     ╫et al.
Б` BHorkay, F.; Tasaki, I.; Basser, P. J.      ┘Biomacromolecules   ╪ └Х@2000    ╪,   ┘1   ╪, 84 -90
БZ└п`
1БN└╠ /Studied the volume phase transition by varying @%the monovalent:divalent cation ratio
Бa`
Бb`&Observed the shear modulus of the gel
#Бc -Shear modulus unaffected by the introduction @of the divalent species
!Бd .Implies divalent species doesn╒t affect cross-@linking densities
aБ[ +Divalent species must therefore facilitate 1greater interaction either within or between the @polymer strands.
HH┴╘┬И;╖БAHH┴╘┬ИБ@БFБBБB     О Ёl┬d├;┼БFБFHH┴╘┬И;╞БDHH┴╘┬И┴

БFБi`Two system Approach
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БkI`4First, simulate the system of Shibayama    █et al.
3Бlf *Develop simulation techniques on the ╥sim@pler╙ of the two systems
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Бn`0Second, simulate the work of Horkay  █et al.
#Бo -Introduce more complicated techniques into a @proven algorithm.
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HH┴╘┬И;╚БDHH┴╘┬ИБCБIБEБE     О Ёl┬d├;┘БIБIHH┴╘┬И;┌БGHH┴╘┬И┴ГБIБq`Shibayama╒s ╥simpler╙
Б}C`system
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Бst +Shibayama╒s system will be simulated first └С@'because it lacks ions in the solution.
Бt`
Бu`Questions to be explored:
Бv`%How much atomistic detail is needed?
!Бw -Does the distribution of AAc monomers affect @
cavity size?
Бy`)What is the structure of the aggregates?
Бx`)Longitudinal or lateral strand collapse?
Бz
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HH┴╘┬И;▄БGHH┴╘┬ИБFБLБHБH     О Ёl┬d├;▀БLБLHH┴╘┬И;рБJHH┴╘┬И┬GfPБLБ|`Expanding the model
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БX`1Horkay╒s system introduces ions into the solvent
#В 2increases the difficulty in inserting or deleting @
particles
В`
В`Questions to be explored:
#В 0Is the level of detail from the previous simula@tion adequate?
!В )Is aggregation and microphase separation @observed here as well?
!В 1Is the structural nature of the collapse similar @$to that of the previous simulation?
В .How would the introduction of a trivalent speЦfP┴║fP@(cies (Al  ▌3+  ╙)affect the system?
В┴╫fP`
В`Putting the two together
#В       -Is there a simple model to explain the struc@2tural features in one or both of the simulations?
WВ

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HH┴╘┬И;тБJHH┴╘┬ИБIБOБKБK     О Ёl┬d├;ыБOВ&HH┴╘6;ьБMHH┴╘6$БO WВ`Gibbs Ensemble Methodology
HH┴╘6;юБMБ_HH┴╘6БLБRБNБN  О Ёl┬d├;■БRБR??┴╘┬И; БP??┴╘┬И┴ъБR
В
`Potential Difficulties
В;`
ВX`Gel structure relaxation
#В (Standard Monte Carlo will randomly move @(one or more atoms regardless of bonding
В`
В`Constant concentration
#В -During the Particle exchanges, the concentra4tion of the salt ions will fluctuate in the solvent @box.
В`
В`Ionic insertions
#В ,The change in configurational energy associ1ated with charge insertion or deletions is quite /large and will lead to rejection of almost all @particle exchange attempts
WВ┴ц`
??┴╘┬И<БP??┴╘┬ИБOБUБQБQ     О Ёl┬d├<БUБUHH┴╘┬И<БSHH┴╘┬И┬t №!!БUВ`Hybrid Monte Carlo moves
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ВI 1To relax gel network, short dynamic runs will be f@      employed
#В /Allows for solvent and gel reorientation after @&particle insertions or volume changes
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#В /The Global moves are then accepted or rejected 0based on the change in the total Hamiltonian of @the system.
Б_`/Allows fo the flexibility of larger time steps
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ВM+ЙUT┬_UT TFrenkel, D.; Smit, B.         ЁUnderstanding Molecular Simulation  я; Academic Press: P┬pUR@London, 1996.
HH┴╘┬И<БSHH┴╘┬ИБRБXБTБT     О Ёl┬d├<БXВ?HH┴╘┬И< БVHH┴╘┬И┬w ■БXБfdParallel tempering
В#
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В$I$/Parallel tempering was originally developed to fD#fully sample configurational space
В%d
!В&$0Utilizes parallel simulations at higher tempera-tures and configuration swapping in order to /escape from a configuration trapped in a local Dpotential well.
В'd
В(d
В)d
!В,$-I propose to simulate solvent boxes at fixed 0chemical potential in parallel with the solvent .box of the Gibbs simulation, and periodically .swap their configurations to keep the solvent Dconcentrations constant
В-
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WВT+ЙUT┬sUTd]Yamamoto, R.; Kob, W.         ЁPhysical Review E   я    у2000        я,   Ё61  я, 5473 - 5476.
HH┴╘┬И<"БVВ'HH┴╘┬ИБUБ[БWБW    О Ёl┬d├<.Б[Б[HH┴╘┬И</БYHH┴╘┬И┬n №Б[
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3В0X$.In the expanded Ensemble method, an insertion .is accomplished through the gradual growth of D*the species into the trial configuration.
#В1$+Growth is spread through a fixed number of Dsteps.
!В2$1Allows for cavities to be created for larger speDcies to be inserted.
В3d
!В4$0I propose to use this method as a way of insert1ing and deleting charged particles into the simuDlation boxes.
В5dpossible modifications:
В6d*grow charge onto a neutral inserted ╥ion╙
В7d grow a charged ion into the box
!В8$/change the identity of an existing ion already Din the box
В9
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ВZ+ЙUT┬YUT$YLyubarsev. A. P.; Forrisdahl, O. K.; Laaksonen, A.    ЁJournal of Chemical Physics я R┬jURD$1998    я,   Ё108 я, 227 -233.
HH┴╘┬И<1БYHH┴╘┬ИБXБ^БZБZ     О Ёl┬d├<GБ^Б^HH┴╘┬И<HБ\HH┴╘┬И┴┘Б^В:dSummary
В;;d
1В<X$,Using Gibbs Ensemble Monte Carlo techniques ,I propose to simulate a NIPA/AAC co polymer 0in the phase region surrounding its volume tranDsition
В=d
!В>$2I will expand the first system to add the capabil2ity to simulate ions in solution in order to simu1late a polyelectrolyte gel in equilibrium with a Dsalt solution.
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БMБjБl└─zz┴!P{└┘ЪTЧшg┴1Gд┴0$C└─zz┴0$C%5V =         чV   ъI   щ +  шV   ыII  щ = constant└╞I╜┴7?г└╒√╧Чшg<╫
БMБkБp└╞I╜┴7?г└╒√╧Чшg┴1Gд┴Fk└╞I╜┴Fk%:T =         чT   ъI   ч    щ=   шT   ыII  щ = constant-┴i╞и└с└─9X=БMБnВ -┴i╞и└с└─9XБiБn└d  F┬Щ└rэtЧшg<■      БMВБmБmВ└d  F┬Щ└rэtЧшg└ЭА┬$ыa└d  F┬$ыa%/N =   ч N  ъI   ч    щ+   ч    шN   ыII└Щ┴аaРъ8<▄БMБpБqВБpБq└Щ┴аaРъ8└Щ┴з└Щ┴зQ┴ФaРъ8<█БMБlБoВБoQ┴ФaРъ8Q┴ЫQ┴Ы└┤┴Ц╞иХ$▌<▌БMБoБrВБoБt└┤┴Ц╞иХ$▌└┤┴з└┤┴з        ┴N╞иХ$▌<рБMБqБs ┴N╞иХ$▌        ┴_    ┴_└W┘[┴z└ЛMJП█е<с
БMБrБtВВ└W┘[┴z└ЛMJП█е└ЭА┴Ж+└W┘[┴Ж+Particle Exchange-┴Юcc<т   БMБsБvВБqБv-┴Юcc?┴░             <ъБMБvБwВБvБw?┴░               └л┴Юcc<чБMБtБuВБtБu└л┴Юcc?┴╦                <ыБMБuБxВБuБx?┴╦               Z┴▌         <ьБMБwБyВБwБyZ┴▌               c┴╣          <эБMБxБzВБxБzc┴╣               u┴╘          <юБMБyБ{ВБyБ{u┴╘               ?┴ц          <яБMБzБ|ВБzБ|?┴ц               └є┴╣               <ЁБMБ{Б}ВБ{Б}└є┴╣            └╧┴╦               <ёБMБ|Б~ВБ|Б~└╧┴╦            └╞┴з               <ЄБMБ}БВБ}Б└╞┴з            └╜┴╘               <єБMБ~ВВБ~В└╜┴╘            └с┴░               <ЇБMБВВБВ└с┴░            └є┴▌               <їБMВВВВВ└є┴▌            └╪┴ц               <ЎБMВВВВВ└╪┴ц            └╜┴ц               <ўБMВВВВВ└╜┴ц            └╜┴╣               <°БMВВВВВ└╜┴╣            u┴░          <∙БMВВВВВu┴░               └ГА┴╕Uб▓╒^Е╒W<·БMВВВВ└ГА┴╕Uб▓╒^Е╒W└ГА┴╕Uб└╢Ur┴╛*°-┴Фa└с└l·Я<√БMВВВБs-┴Фa└с└l·ЯБpВ-┴z└с└З<№БMВБnБmБiБn-┴z└с└ЗБsВ┴q┴tЩ└y│ЯП█е=БMБmВ
ВВ
┴q┴tЩ└y│ЯП█е┴q┴АBЫ┴q┴АBЫ
Volume Change┴M┴Ъs>Zc=БMВ      ВВВ   В┴M┴Ъs>Zc┴я┴Хє>=БMВВВВВ┴я┴Хє>┴я┴Хє>┴я┴зє>┴╘┴зє>?H=
БMВ
В
ВВ
В
┴╘┴зє>?H┴z┴Ює>=БMВВВВВ┴z┴Ює>┴z┴╣є>┴z┴Ює>┴M┴╦є>=БMВ
ВВВ
В┴M┴╦є>┴h┴╦є>┴M┴╦є>┴z┴▌є>=  БMВВВВВ┴z┴▌є>┴z┴▌є>┴z┴°є>┴М┴╦є>=
БMВВВВВ┴М┴╦є>┴М┴╦є>┴з┴╦є>┬┴╦є>=
БMВВВВВ┬┴╦є>┬.┴╦є>┬┴╦є>┴°┴°є>=БMВВВВВ┴°┴°є>┴°┬є>┴°┴°є>┴╣┴╦є>=БMВВВВВ┴╣┴╦є>┴╣┴╦є>┴╦┴╦є>┴n∙w┴┬є>ФЙ=БMВВВВВ┴n∙w┴┬є>ФЙ┴n∙w┴┬є>ФЙ┴x№╗┴═s> 'times[char[Delta],char[V]]┴M┴tЩ└с└Я█е=БMВВВВ┴M┴tЩ└с└Я█еВ       В┴ц┴┼є>ЫОз=БMВВВВ┴ц┴┼є>ЫОз┴ц┴┼є>ЫОз┴є╟S┴╨s> '&times[minus[(*n*)char[Delta]],char[V]]┴Г┬Щ└rэtЧшg=
БMВВВВ┴Г┬Щ└rэtЧшg┴╝v║┬$ыa┴Г┬$ыa%%V =     чV   ъI   щ +  шV   ыII┴M┴tЩ└с└╣шg=БMВВ┴M┴tЩ└с└╣шgВВ└№┬R└f▒oП█е=БMВВВ&В%└№┬R└f▒oП█е┴/X╖┬^+└№┬^+
Translational└¤╪╖┬p+cc=БMВВВ%В└¤╪╖┬p+cc┴X╣┬Г╒н         =!БMВВВ%ВВ┴X╣┬Г╒н            ┴d┬╛+               ="БMВВВ%ВВ┴d┬╛+            ┴*.┬yV               =#БMВВВ%ВВ┴*.┬yV            ┴
a┬еАY          =$БMВВВ%ВВ┴
a┬еАY          ┴=╪╕┬┴АZ               =%БMВВ В%ВВ ┴=╪╕┬┴АZ            ┴'e┬к+               =&БMВВ!В%ВВ!┴'e┬к+            ┴E╪╖┬В+               ='БMВ В"В%В В"┴E╪╖┬В+            ┴%╪╖┬НАVКкк    =(БMВ!В#В%В!В#┴%╪╖┬НАVКкк ┴E╪╖┬ж+               =)БMВ"В$В%В"В$┴E╪╖┬ж+            ┴0Ш┬ЦлrУ*оРко=*БMВ#В%В%В#┴0Ш┬ЦлrУ*оРко┴0Ш┬Цлr┴C.F┬зV └¤╪╖┬p+cc=+БMВ$В&В&В└¤╪╖┬p+ccВВ$└№┬R└f▒o└Б+=-БMВ%└№┬R└f▒o└Б+ВВ%└З┴Tvш└V<ыР32=3БVБXВ(Б`В(└З┴Tvш└V<ыР32└З┴`┬+└З┴`┬+"
Temp High:└є┴MгeШир=4БVВ'В)Б`В'В)└є┴MгeШир└є┴^ё└є┴^ё"q       ьi-1 эH┴GЩй┴MЧfWШир=5БVВ(В*Б`В(В*┴GЩй┴MЧfWШир┴GЩй┴^ё┴GЩй┴^ё"
q     ьi   эH┴М┴MеmШир=6БVВ)В+Б`В)В+┴М┴MеmШир┴М┴^ё┴М┴^ё"q      ьi+1 эL└З┴Ик└R╚.Р32=7БVВ*В,Б`В*В,└З┴Ик└R╚.Р32└З┴Фї]└З┴Фї]"        Temp Low:└ї4┴кб╦сШир=8БVВ+В-Б`В+В-└ї4┴кб╦сШир└ї4┴Р│└ї4┴Р│"q        ьi-1 эL┴D┴Аб)Х═(Шир=9БVВ,В.Б`В,В.┴D┴Аб)Х═(Шир┴D┴Ск┴D┴Ск"
q     ьi   эL┴М┴Аб)ж╕ЬШир=:БVВ-В/Б`В-В/┴М┴Аб)ж╕ЬШир┴М┴Ск┴М┴Ск"q      ьi+1 эH┴┴Ск-=;БVВ.В0Б`В.В0┴┴Ск-┴┴Ск┴D┴Ск┴┴[к-=<БVВ/В1Б`В/В1┴┴[к-┴┴[к┴D┴[к┴V┴dк6$==БVВ0В2Б`В0В2┴V┴dк6$┴V┴dк┴М┴Ик┴_┴dк-$=>БVВ1В4Б`В1┴_┴dк-$┴_┴Ик┴М┴dк┴W┬D╡ўа6aШир=жБVБbВ5В?БbВ5┴W┬D╡ўа6aШир┴W┬U╛ш┴W┬U╛ш"q   ьi   эCCl┬ПvшР32=QБVВ2ВAl┬ПvшР32l┬Ы┬+l┬Ы┬+"┴к#Ї┬D╡ў░SfШир=зБVВ3В6В?В3В6┴к#Ї┬D╡ў░SfШир┴к#Ї┬U╛ш┴к#Ї┬U╛ш"q      ьi+1 эGC└ДwZ┬z╡ў└hР32=иБVВ5В7В?В5В7└ДwZ┬z╡ў└hР32└ДwZ┬З:└ДwZ┬З:"Gibbs Conc. : ┴лy┬w`м ┌Шир=йБVВ6В8В?В6В8┴лy┬w`м ┌Шир┴лy┬Иi┴лy┬Иi"q ьi-1 эGC┴SwZ┬xW б!Шир=кБVВ7В9В?В7В9┴SwZ┬xW б!Шир┴SwZ┬Й`┴SwZ┬Й`"q     ьi   эGC┴нwZ┬t
пИжШир=лБVВ8В:В?В8В:┴нwZ┬t
пИжШир┴нwZ┬Е┴нwZ┬Е"q   ьi+1 эCC┴&wZ┬Й`-=мБVВ9В;В?В9В;┴&wZ┬Й`-┴&wZ┬Й`┴SwZ┬Й`┴ewZ┬\`HзUц=нБVВ:В<В?В:В<┴ewZ┬\`HзUц┴ewZ┬\`┴нwZ┬Г╡ў┴B@┬D╡ўм5Шир=оБVВ;В=В?В;В=┴B@┬D╡ўм5Шир┴B@┬U╛ш┴B@┬U╛ш"q   ьi-1 эCC┴&wZ┬S`-=пБVВ<В>В?В<В>┴&wZ┬S`-┴&wZ┬S`┴SwZ┬S`┴wwZ┬V╡ў6$=░БVВ=В?В?В=┴wwZ┬V╡ў6$┴wwZ┬z╡ў┴нwZ┬V╡ў└АЇ═┬D╡ў┴\3└LJ       =▒БVВ>└АЇ═┬D╡ў┴\3└LJ   БbВ>l┬├кР32=RБVВ4Б`l┬├кР32l┬╧ї]l┬╧ї]"
└u[└Є е└}С=╪ЯБa└u[└Є е└}С9└▀
=EPSI
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chemdict30 begin/version 24 def/sv 13 def/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b/C{Wd rot Wd rot Wd rot setrgbcolor}b/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1 gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot sethsbcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg
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aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x
St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if
St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if
St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if
St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if
St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if
np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r
xl D sc -.7 1.4 p M 0.7 1.4 p l -.7 2.4 p M 0.7 2.4 p l SM st gr}b/OP{3 ix 3 ix xl 3 -1 r s 3 1 r
e s o o at ro D m e D m a sq}b/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s
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cp f
Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB}{Asc gs gLB gr
-1 -1 sc LB whf}{Asc gs gLB gr
-0.4 -0.4 sc LB whf}{Asc LB gs whf gr
np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr
np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr
gs 3.6 12 sc gOv gr
ZLB whf}{Asc gs -1 -1 sc gZLB gr
gs 3.6 12 sc Cr whf gr
gZLB}{0 0 p M X Y p l SM st}{bW sl 0 0 p M X Y p l SM st}{dL 0 0 p M X Y p l SM st}{OrA 1 16 dv D sc
0 -1 p M
0 0 1 0 1 ac
8 0 8 1 1 ac
8 0 16 0 1 ac
16 0 16 -1 1 ac
SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl
2 dv D sc
1 0 M -1 0 l
0 1 M 0 -1 l
Ast}{XY D X Y dt 0 0 M SM cpt xl
2 dv D sc
1 0 M -1 0 l
Ast}{4.5 Aos
1 0 M -1 0 l
0 1 M 0 -1 l
2 0 M 0 0 2 0 360 arc
Ast}{4.5 Aos
1 0 M -1 0 l
2 0 M 0 0 2 0 360 arc
Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc
0 -1 p M 0 0 p l 16 0 p l 16 -1 p l SM st}{5 Aos
1 -1 M -1 -1 l
0 2 M 0 -2 l
Ast}{5 Aos
1 -1 M -1 -1 l
1 1 M -1 1 l
0 2 M 0 -2 l
Ast}{4.5 Aos
1 0 M -1 0 l
0 1 M 0 -1 l
Ast}{4.5 Aos
1 0 M -1 0 l
Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr
np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr
gs 3.6 12 sc Cr whf gr
ZLB blf}{Asc gs -1 -1 sc ZLB whf gr
gs 3.6 12 sc Cr blf gr
ZLB whf}{Asc LB gs whf gr
np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr
np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr
np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf}{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach}}e 39 s g xc gr}ie}b/DS{np p M p l st}b/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 p M 0 p l st gr}b/ap{e 3 ix a
e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc
o length 6 gt{P 6 g}{e P 8 dv}ie
D lW 2 m lt{P lW 2 m}if
0 e p
0 0 p
3 -1 r s 3 1 r e s e
0 0 p M 1 0 p l
0 0 p ap M 1 0 p ap l
e n e n
0 0 p ap M 1 0 p ap l
P P}b/DT{gs np PT SM st gr}b/NH{lW s D hS dv ru
cvi D 0 eq{P 1}if/nH x
D hS nH m s
D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np
bW 2 dv/bd x
lW 2 dv e D NH e{D bd p M bd n p l}for
st gr}{gs 12 OB np
lW 2 dv 0 xl NH 1 sc
bW 2 dv wF m nH 1 a dv/bd x
0 1 nH{D 1 a bd m o o p M n p l}for SM st gr}{P}{DB}{gs 12 OB
np 0 lW 2 dv o o n p M p l bW 2 dv
wF m o o p l n p l
cp f gr}{P}{gs 12 OB/bL x
bW 2 dv D lW lt{P lW}if/bd x np 0 0 p M
bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x
bL nSq 2 m dv D sc
nSq{.135  .667 .865  .667 1 0 rcurveto
.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB
np 0 lW 2 dv o o n p M p l bW 2 dv
wF m o o p l n p l
cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P}}o 1 g 1 s g e 2 4 gi al P
5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b/ed{gs cpt np cw 2 dv 0 360 arc f gr}b
/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit
np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings
g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT/FF/CR/SO/SI
/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US
mv 0 32 gi as P
mv 32/Times-Roman findfont/Encoding get
32 96 gi putinterval
mv 39/quotesingle put
mv 96/grave put/Adieresis/Aring/Ccedilla/Eacute/Ntilde/Odieresis/Udieresis/aacute
/agrave/acircumflex/adieresis/atilde/aring/ccedilla/eacute/egrave
/ecircumflex/edieresis/iacute/igrave/icircumflex/idieresis/ntilde/oacute
/ograve/ocircumflex/odieresis/otilde/uacute/ugrave/ucircumflex/udieresis
/dagger/degree/cent/sterling/section/bullet/paragraph/germandbls
/registered/copyright/trademark/acute/dieresis/notequal/AE/Oslash
/infinity/plusminus/lessequal/greaterequal/yen/mu/partialdiff/summation
/product/pi/integral/ordfeminine/ordmasculine/Omega/ae/oslash
/questiondown/exclamdown/logicalnot/radical/florin/approxequal/Delta/guillemotleft
/guillemotright/ellipsis/blank/Agrave/Atilde/Otilde/OE/oe
/endash/emdash/quotedblleft/quotedblright/quoteleft/quoteright/divide/lozenge
/ydieresis/Ydieresis/fraction/currency/guilsinglleft/guilsinglright/fi/fl
/daggerdbl/periodcentered/quotesinglbase/quotedblbase/perthousand/Acircumflex/Ecircumflex/Aacute
/Edieresis/Egrave/Iacute/Icircumflex/Idieresis/Igrave/Oacute/Ocircumflex
/apple/Ograve/Uacute/Ucircumflex/Ugrave/dotlessi/circumflex/tilde
/macron/breve/dotaccent/ring/cedilla/hungarumlaut/ogonek/caron
mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if
D length dict/newdict x{1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if
newdict 3 1 r put}{P P}ie}forall
newdict/Encoding mv put
fSt 8 fSt length 8 sub gi cvs length 8 add
fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie
D 4 -1 r e scalefont setfont m cpt P e M}b
end
%%EndProcSet

%%EndProlog
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251 SPe[
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7066 1651 M
7469 1406 ed
l
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6923 2467 M
7525 2796 ed
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6879 2547 M
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6924 2520 M
6361 2862 ed
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6742 1687 M
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7669 1380 M
8629 1692 ed
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8071 783 5832 3228 39 Ar

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2752 1078 M
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3198 1625 M
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3175 1587 M
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2143 1078 M
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2958 1078 M
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4079 3502 1579 645 39 Ar

0 6906 1820 ts
-144 0 M
0 10
0 tx
(CH)show
gr

0 7493 1209 ts
0 10
0 tx
(H)show
32 10
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(2)show
0 10
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()show
216 nl
0 10
0 tx
(C)show
gr

0 7523 2965 ts
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0 tx
(O)show
gr

0 6342 2995 ts
-300 0 M
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0 tx
(HO)show
gr

0 6990 3826 ts
-988 0 M
0 15.4
1 tx
(polyacrylic acid)show
gr

0 8174 3357 ts
0 15.4
1 tx
(n)show
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0 2784 984 ts
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0 tx
(H)show
172 nl
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(C)show
gr

0 2175 1152 ts
0 10
0 tx
(C)show
172 nl
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(H)show
32 10
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0 3753 1699 ts
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(O)show
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0 2959 2248 ts
-289 0 M
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(HN)show
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0 2796 4350 ts
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(N-isopropylacrylamide)show
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0 4154 3632 ts
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%%Trailer
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count origstk sub{P}rp end

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Revision:	59
Committed:	Tue Jul 30 18:57:05 2002 UTC (21 years, 11 months ago) by mmeineke
File size:	69632 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r58, which included commits to RCS files with non-trunk default branches.