Michael Frenklach Zoran Djurisic Michael Gutkin · 2008-10-16 · • Bibliography • Chemical...
Transcript of Michael Frenklach Zoran Djurisic Michael Gutkin · 2008-10-16 · • Bibliography • Chemical...
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NIST, September 10, 2008
Michael FrenklachZoran DjurisicMichael Gutkin
A NEW PLATFORM FORPREDICTIVE MODELING: PRIME
Supported by:NSF Chemistry Division (Cyber-infrastructure)AFOSR (MACCCR)SERDP
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• PrIMe Portal – true 24/7 service; new features• 2 new PrIMe Work Groups: SERDP, MURI / private mode
• “C0-C2” PWG is active – NSF-EVO project• total registered members: >180• Data Depository
• species records were cleaned: joint MIT-UCB efforts• new species data are being developed
(geometries, frequencies,…): MIT+Stanford• next: cleaning reaction records
• new components of Data Model• Targets – features of experiments to match / model training• Instrumental model – separation of experimental facts from
experimenters’ opinions/assumption• next: Optimization variables
• PrIMe Workflow – new paradigm of data/codes sharing
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• One copy per number
• Complete documentation• who, when, what• uncertainty
• Extendable and expandable
• Zero-error fetching
• Facts vs opinions
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• Bibliography• Chemical Elements• Species• Reactions• Models• Experiments• Targets• Instrumental models
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<chemicalModel primeID="m00000003“><copyright>©primekinetics.org 2006</copyright><preferredKey group="prime">GRI-Mech 3.0</preferredKey><bibliographyLink preferredKey="Smith et al., 1999." primeID="b00014718"/>
<speciesSet><speciesLink preferredKey="Ar" primeID="s00000049">
<thermodynamicDataLink preferredKey="120186" primeID="thp00000001"/></speciesLink><speciesLink preferredKey="H" primeID="s00009800">
<thermodynamicDataLink preferredKey="L 7/88" primeID="thp00000001"/></speciesLink>
</speciesSet>
<reactionSet><reactionLink preferredKey="O + O = O2" reversible="true" primeID="r00013869">
<reactionRateLink preferredKey="2O + M = O2 + M" primeID="rk00000015"/><reactionRateLink preferredKey="2O + H2 = O2 + H2" primeID="rk00000016"/><reactionRateLink preferredKey="2O + H2O = O2 + H2O" primeID="rk00000017"/><reactionRateLink preferredKey="2O + CH4 = O2 + CH4" primeID="rk00000018"/><reactionRateLink preferredKey="2O + CO = O2 + CO" primeID="rk00000019"/><reactionRateLink preferredKey="2O + CO2 = O2 + CO2" primeID="rk00000020"/><reactionRateLink preferredKey="2O + C2H6 = O2 + C2H6" primeID="rk00000021"/><reactionRateLink preferredKey="2O + Ar = O2 + Ar" primeID="rk00000022"/>
</reactionLink><reactionLink preferredKey="O + H2 = H + OH" reversible="true" primeID="r00012186">
<reactionRateLink preferredKey="O + H2 = H + OH" primeID="rk00000005"/></reactionLink><reactionLink preferredKey="O + HO2 = OH + O2" reversible="true" primeID="r00012138">
<reactionRateLink preferredKey="O + HO2 = OH + O2" primeID="rk00000002"/></reactionLink>
</reactionSet>
</chemicalModel>
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<experiment primeID=“x00000031’’>
<bibliographyLink preferredKey="Williams and Fleming, 1994"primeID="b00014698"/>
<apparatus><kind>flame</kind><mode>laminar</mode><mode>premixed</mode>
</apparatus>
<experiment primeID=“x00000033’’><bibliographyLink preferredKey="Miller, J.A. 1985" primeID="b00006746"/><apparatus>
<kind>flame</kind><mode>laminar</mode><mode>premixed</mode>
</apparatus><dataGroup id="dg1" label="NO profile“>
<dataPoint><x1> 0.24427 </x1>
<target primeID="t00000074“>
<propertyLink id="x" experimentPrimeID="x00000031" dataGroupID="dg1" propertyID="x1"/><propertyLink id="[CN]NO" experimentPrimeID="x00000031" dataGroupID="dg1" propertyID="x2"/><propertyLink id="x" experimentPrimeID="x00000033" dataGroupID="dg1" propertyID="x1"/><propertyLink id="[CN]N2O" experimentPrimeID="x00000033" dataGroupID="dg1" propertyID="x2"/>
<feature id="[CN]N2Opeak"><indicator id="x" propertyID="t" transformation="1"/><observable id="[CN]" propertyID="[CN]N2O" transformation="1"/><method type="peak">
<methodParameter name="type">least-squares fit</methodParameter><methodParameter name="order">3</methodParameter>
</method></feature>
<feature id="[CN]NOpeak"><indicator id="x" propertyID="t" transformation="1"/><observable id="[CN]" propertyID="[CN]NO" transformation="1"/><method type="peak">
<methodParameter name="type">least-squares fit</methodParameter><methodParameter name="order">3</methodParameter>
</method></feature>
<targetValue><indicator id="[CN]NO" featureID="[CN]NOpeak" propertyID="[CN]" transformation="1">
<property name="composition" units="ppm" label="[CN]NO" description="peak CN fraction in the NO-doped flame"/></indicator><indicator id="[CN]N2O" featureID="[CN]N2Opeak" propertyID="[CN]" transformation="1">
<property name="composition" units="ppm" label="[CN]N2O" description="peak CH fraction in the N2O-doped flame"/></indicator><observable id="CN peak ratio" featureID="" propertyID="" transformation="1">
<property name="composition" units="dimensionless" label="peak [CN] ratio" description="ratio of peak [CN] in NO- and N2O-doped flame"><value>2.9</value>
</property></observable><method type="custom">
<customMethod type="simple eval">[CN]NO/[CN]N2O</customMethod></method>
</targetValue>
TARGET:their ratio
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[CN]
0
LI eI
ε−=
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<instrumentalModel primeID="i00000001“>
<preferredKey Beer-Lambert Law</preferredKey><keywords>laser absorption</keywords>
<expression type="MathML" implicit="true"><math>
<apply><eq/><ci>C</ci><apply>
<divide/><apply>
<ln/><apply>
<divide/><apply>
<minus/><ci>V_inf</ci><ci>V</ci>
</apply><apply>
<ci>V_inf</ci><ci>V_0</ci>
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• Collect and curate data
• Share data
• Link data to applications
• Share applications
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webservice
local data
data providermodel userapplication developer
GRID● ● ● webservice
DATAexperimentstargetsmodelsreactions• • • portal
data management webservice
• FlameMaster•Optimization
webservice
•DataCollaboration•Optimization
webservice
webservice dispatcher web
service
webservice
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mfrenklach•••••••••••••••
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myProject1
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myProject1
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ignition
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gri
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• Continue community engagement• data submission / analysis• application “submission”• education• mirror site in EU
• Complete Data Model (NSF)• targets, instrumental• optimization variables
• Workflow interface ($$?)
• Model development
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• Home for PrIMe Data Warehouse• oversight but not possession• new job: data-record admission
• Computer hardware• storage: data, Work-Group docs• running applications
• Professional-level programming