Instute for Advanced Computaonal Science · – 1 IBM Power8 node • Two Intel KNL development...

Ins$tuteforAdvancedComputa$onalScience

RobertJ.Harrison,Directorrobert.harrison@stonybrook.edu

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WhatisIACS?

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•  AmulBdisciplinaryinsBtutewithafocusoncomputaBonalanddatascience

•  $20Mendowmenttosupport3endowedchairsandoperaBons(~$13M)

•  12corefaculty,32affiliatefaculty,100+studentswithplanstogrowto16+coreand150+students

•  Newlyrenovatedspace–  ~6000sq.U.,17facultyoffices,45students

•  Visionandmissiontoexcel,leadandserve•  EducaBonandresearchwithoutwalls

IACSOrganizaBonalChart

Vision

OurvisionistobeaninternaBonallyrecognizedcenterindataandcomputaBonalscience,havingvibrantmulBdisciplinaryresearchandeducaBonprograms,withbroadleadershipandbenefitacrossStonyBrookandSUNY,andwithdemonstratedeconomicbenefittoNewYorkState.

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IACSFacultyandCommunity

Community

Affiliated

Core Corefacultyandstudents•  Facultyhave50%appointment

inIACSwithMOU•  FundamentalsandapplicaBonsof

computaBonalscience

Affiliatedfaculty&students•  Collaboratorsandstrategic

partners•  HavefullaccesstoIACS

resourcesandstudentawards/fellowships

Community•  BenefiBngfromourinsBtuBonal

andintellectualleadership,educaBonandtraining,sharedresources,andonlinematerials

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IACSCoreFaculty-I

•  AlanCalder(astro.phys.)DeputyDirector

•  BarbaraChapman(comp.sci.)

•  RezaulChowdhury(comp.sci.)

•  MariviFernández-Serra(cond.maf.)

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IACSCoreFaculty-II

•  RobertJ.Harrison(chemistry)Director

•  PredragKrsBć

•  XiangminJiao(app.math.)

•  MaratKhairoutdinov(atmos.sci.)

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IACSCoreFaculty-III

•  ArtemOganov(materials)

•  MafReuter(math/chem.phys.)

•  ArnoutvandeRijt(sociology)

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IACSResearchThemesNumericsandalgorithms:Jiao,Chowdhury,Harrison,(all)Materialsandchemistrybydesign:Fernández-Serra,Oganov,KrsBć,Harrison,ReuterSocialsciencesandhumani$es:vandeRijt(andaffiliates)Physical,env.andlifesciences:Calder,Fernández-Serra,Reuter,Khairoutdinov,Oganov,KrsBćProduc$vityandperformance:Chapman,Chowdhury,Harrison(all)

Interdisciplinaryfacultyin

foundaBonsandapplicaBonsofcomputaBonal

science

Numericsandalgorithms

Materialsandchemistryby

design

SocialsciencesandhumaniBes

ThemeTBD

Physical,environmental,

andlifesciences

ProducBvityand

performance

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PublicaBonsbyyear

•  30publicaBonstodateinCY2016•  49publicaBonsinCY2015•  44publicaBonsinCY2014•  35publicaBonsinCY2013•  33publicaBonsinCY2012

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IACSCoreFacultyGrants

20grantssubmifedinCY2014² Totalvalue$33,738,224² 7grantsawarded² Totalvalue$2,484,214

20grantssubmifedinCY2015² Totalvalue$66,373,306² 10grantsawarded² Totalvalue$5,352,131

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IACSCoreFacultyGrants

10grantssubmifedtodateinCY2016

² Totalvalue$8,392,613² 6grantsawardedtodate² Totalvalue$4,849,704

NewIACSCoreFaculty

NewIACSAffiliateFaculty

StephenIrleNagoya

University

DimaKozakovAMS

IlMemmingParkNeurobiology

MegSchedelMusic

HideoSekinoPart-BmeResearchProfessor

FoBsSoBropoulosCEAS

MinghuaZhangSOMAS

JeffreyHeinz,LinguisBcs–starBngF17

Newstaff

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RosaliaDaviDiversityOutreach

Coordinator

EricRosenbergSystems

Administrator

DouniaKhaldiResearchAsst.Professor

TonyCur$sProgrammingProjectLeader

IACSComputerResources•  Handy–startupfunds

–  40dual-socketSandybridgenodes,2NVIDIAK20GPUs,2IntelKNC,250TBdisk

•  LI-red–$1Mgrantfromregionaleconomicdevelopmentcouncil–  100dual-socketHaswellnodes,250TBdisk–  1quad-socketHaswellnodewith3TB

memory–  1IBMPower8node

•  TwoIntelKNLdevelopmentsystems•  Sea-wulf–$1.4MNSFMRI+$300NYSTAR+

$300SBUinternalincluding$67KfromIACS–  160+dual-socketHaswellnodes,1PBdisk,

32NVIDIAK80GPUs•  SeedinsBtuBonalapproachtocompuBng–

morelater

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SeminarSeries Speakers:JoelSaltz

WilliamTangDimaKozakovMicheleBenzi

FoBsSoBropoulosDongbinXiu

IlMemmingParkStephanIrle

HuanLiuHongyuanZhaRichardTapiaRobertoCarThomasGraf

MarBnDeneroffAnnAlmgrenKrishnaKavi

AngelaShifletMarkRatner

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16seminarsheldinCY201524seminarsplannedforCY2016

IACSResearcherAwards

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Fiveawardedin2016,totalvalue$71,570–  1newrecruitaward

–  4juniorresearcherawards(2newand2renewedfor2ndyear)

IACSAwardsNewRecruits

–  EricRaut,AMS–ComputaBonFluidDynamics

JuniorResearchersPhilipMcDowall(EE)–computer-visionenabledspa3alecologyofseabirdcoloniality

AdrianSotoCambres(PHY)–computa3onofdarkma8er-electronsca8eringratesfordirectdetec3onexperiments

AdiBGhai(AMS)–robustnumericalcomputa3ononmeshes

ZeyangYe(AMS)–globalop3miza3onandmassivelyparallelalgorithms

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IACSTravel&WriBngAwards

Wri$ngSixawardedinCY2015NineawardedinCY2016(sofar)

TravelSevenawardedin14/15

FourawardedinCY2016(sofar)

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IACSStudentAssociaBon

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ResearchEvents•  IACSStudentSeminarSeries•  Brown-BagLunchSessionsProfessionalDevelopment•  ScienBficCommunicaBon

Workshop•  PatentsWorkshopSocialEvents•  Student-FacultyDinners•  GroupOuBngstoNYC

WorkshopsandTutorials

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IACSResearchDay

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4studentpresentaBons3facultypresentaBons13posterspresented

08:30am-09:00am2015StudentAwardWinnerPresentaBonAdrianSoto,PhysicsandAstronomyDirectDetecBonofSub-GeVDarkMaferviaSingle-ElectronExcitaBonsinCrystals09:00am-09:30amIACSFacultyPresentaBonBarbaraChapman,AMSProgrammingNext-GeneraBonComputers:ALargeScaleChallenge09:30am-10:00am2014StudentAwardWinnerPresentaBonBryanPerozzi,ComputerScienceDeepLearningforSocialMedia10:00am-10:30amIACSFacultyPresentaBonMaratKhairoutdinov,SchoolofMarineandAtmosphericSciencesAggregaBonofConvecBonandTropicalClimate

IACSResearchDay

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10:45am-11:15am2015StudentAwardWinnerPresentaBonPhilipMcDowall,EcologyandEvoluBonEscapingFlatland:Adventuresin3DEcology11:15am–11:45amIACSFacultyPresentaBonXiangminJiao,AppliedMathemaBcs&StaBsBcsRobust,Flexible,High-OrderNumericalMethods11:45am-12:15pm2014StudentAwardWinnerPresentaBonAdamM.Jacobs,PhysicsandAstronomyTinyExplodingDwarfsintheSky

Conferencesandworkshops

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NYScienBficDataSummitAugust15-17,2016NewYorkUniversity

www.iacs.stonybrook.edu/event/events/2016-new-york-scien$fic-data-summit-nysds

MulBResoluBonAnalysis(MRA)SummerSchoolAugust1-12,2016

IACS@SBUwww.iacs.stonybrook.edu/event/other/mul$resolu$on-

analysis-mra-summer-school

What’sontheHorizon?•  TwoadvancedgraduatecerBficates

–  STRIDE;CDCSE•  RecruiBng:AddiBonalfacultyandstaff

–  Twoendowedchairs–  Twojuniorfaculty– Moreinterdepartmentaljointlines–  Grantsbudgetmanager

•  DATASUNY•  IDIME•  Robustinternshipprogram•  Significantincreaseindiversity

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Science Training & Research to Inform DEcisions (STRIDE) L Dávalos, RJ Harrison, AE Kaufman, HJ Lynch, J Nye, C O’Connell, J Saltz, E Zadok and M Zhang Ecology and Evolution, Applied Mathematics, Journalism, Computer Science, Marine and Atmospheric Sciences, Biomedical Informatics

Vertically-integrated graduate training Connects research to decision support Prepares students for high-impact careers Connects science to real-world applications

Decision support challenges include:

•  Climate change and coastal resilience –communicate uncertainties to stakeholders •  Marine resource management –communicate uncertainties & enable scenario

planning •  Tracking and targeting illegal deforestation –model and communicate priorities to UN •  Other themes include smart grid energy infrastructure, population health, and more!

E.g., Probabilistic modeling of climate change for adaptation & mitigation

CDCSE-CerBficateinDataandCompuBngforScienBstsandEngineers

CDCSEwillpreparestudentsforsuccessfulresearchcareersthatdevelop,interpretorapplyadvancedcomputaBonalanddata-centrictechniquesintheirfieldofstudy.CDCSEwillprovideessenBalskillsandfoundaBonalknowledgeinprogramming,data-scienceandmoderncomputerscienceandappliedmathemaBcs,andwillenablethemtocommunicateeffecBvelyacrossthisintrinsicallymulBdisciplinaryfield.

ApplicaBoninStateEducaBonDepartmentawaiBngfinalapproval.Firstclassfullyregisteredat20maximumenrollmentinfall2016

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17creditsinfouryears

95-coursecatalog:

²  3corecoursesJRN501DisBllingYourMessageJRN503ImprovisaBonforScienBstsAMS561IntrotoComputaBonalScience

²  32on-ramp,introcourses²  60generalcourses

RecruiBngPlan•  4posiBonsinfoundaBonsofcomputaBon

–  PosiBonsadverBsedsimultaneously•  Seniorendowed,IACSnamedchairinCS&AMS•  JuniorfacultyinCSandAMS

–  Interviewsof1stthreecandidatesinNovember/December

– Hiresnowexpectedsummer2017;somejointwithBNL

•  2interdepartmentaljointhires–  JasonTrelewicz,MSE;HeatherLynch,E&E

•  Staff:P/TGrantsBudgetManager

DATASUNY

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•  DATASUNYistheplanneddeploymentofamulB-campusandmulB-insBtuBonaldataanalyBcandcomputaBonalframeworkthatwilltransformandsupportacademicsacrossSUNY.

•  TheSUNY-widehigh-speednetworkingwillbealasBnglegacyoftheprojectthatwillgreatlyenhanceSBU’s(inter)naBonalcompeBBveness.

•  TheproposedmoderncyberinfrastructureconnectedbyadvancednetworkstotheworldatlargeisessenBaltotheeducaBonandpreparaBonofaworkforcepreparedforcareersinadata-enabledfuturedrivenbyever-changingtechnologies.

•  SBU’spot=$4.5M

LI-IDEAS

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LongIslandIns$tutefor

Data-EnabledApplica$ons(LI-IDEAS) SitedinStonyBrookUniversity’sR&DPark

Co-locateindustrystaff,andstaff/facultyfromSBU,BNL,CSHLandotherLIresearchins$tu$ons Accessforbothprivateindustryandpublicresearch

60,000grosssq.[.building 5,000sq.[.computerroom 27,000sq.[.office&labspace

FundingRequest:$75M(matchedwith$75MfromSBU,federalgrants,andprivatedona$onsforopera$ons)

Design:$7M Construc$on:$48M Corecomputerinfrastructure:$12MPowerUpgrades:$8M

AneconomicengineandresourcefortheenBrestatewithspecialfocusonLI-regionindustriesandinsBtuBons

Intheprocessofbeingfunded,butnowre-envisionedasthefollowing:

Ins$tuteforDiscoveryandInnova$oninMedicine&Engineering(I-DIME)

•  150newand30retainedjobs•  70,000squarefeet,SBUR&DPark,$75Mstatecapital

construcBoninvestment•  $200Mover5years,includingexternalfundingresulBngin

2:1match•  Self-sustainingrentalincomeaveragemorethan$5Mover

fiveyearsofoperaBon•  Cuzng-edgeresearchintobrainchips,next-generaBondrug

development,newfronBersinprecision-directedcancertreatment

•  PlannedtobeontheOctoberagendaoftheESD,EmpireStateDevelopment

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Internships•  STRIDEinternshipswithIBMResearch(8/year)•  STRIDEinternshipswithBNL(8/year)•  STRIDEinternshipswithNOAA(6/year)•  TalksunderwaywithANL,ORNL,LANLforinternshipMOU

•  AddiBonalsitestobeapproached:–  Intel;PenguinCompuBng;NVIDIA,Dell

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DrawingDiversitytoAcademia

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IACS,alongwiththeCenterforInclusiveEducaBon(CIE),sponsoredDrawing

DiversitytoAcademia,apanelsessiondesignedtodiscussopportuniBes,best

pracBcesandnovelideasforincreasingtheparBcipaBonandsuccessof

underrepresentedminoriBesinSTEMfields.

Appendix

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•  FacultyResearch•  ArnoutvandeRijt•  MaratKhairoutdinov•  ArtemOganov•  AlanCalder•  MariviFernandez-Serra•  MafReuter•  JimJiao•  RezaulChowdhury

•  HPCny

Rich-Get-RicherinCrowdfundingArnoutvandeRijt

ExperimentalcondiBon ControlcondiBon

Projectsonwww.kickstarter.com

Raisedfromothers:

$294Raisedfromothers:

$103

randomassignment

Source: VandeRijtetal.inPNAS(2014)Funding: NSFgrantsSES-1340122Press: Economist,TimeMagazine,Na3onalGeographic,WAMC

WikipediaVolunteerEditorsIncreaseEffortaUerVirtualAwardsGivenbyResearchers

60%increaseineffortvs.MWUtest:p=.001

Moreawardsfromothersvs.χ2test:p=.006

Prod

uc$v

ity

Source:Res3vo&VandeRijtinPLOSONE(2012)

OnlyFiUeenMinutes?

Source: VandeRijtetal.inAmericanSociologicalReview(2013)Press: LATimes,NBCNews,TorontoStar,GlobeandMail,YahooNews,PacificStandard,Poli3ken(frontpage)

Data:Allpersonnamesin2,000newspapers

Simulatedpossibletracksofhurricanes

55millionyearsago Today

Earth55millionyearsagoduringPaleocene-EoceneThermalMaximum(PETM)

Accordingtopaleoreconstruc$ons,ithasbeentensofmillionsofyearssincetheEarthhadthelevelsofCO2andcorrespondingradia$veforcingthatwemayexperienceinjust100yearsfromnow.

Perhapswecanusethepasttotelluswhatisawai$ngusinthefuture...

Paleoclimatesimula$onsusingadvancedclimatemodel

Unlikesimula$onsofthefuture,thereareobserva$onalconstraintsonsimula$onsofthepast...

Computer Simulations of clouds and climate Marat Khairoutdinov

EQ

20oN

40oN

20oS

40oS

Simula$onslikethathelpustounderstandhowclimateregulatesitself,howcloudsystemsorganizeonlargescales,andwhatcanhappeninthewarmerworld.

Cloud-resolvingsimula$onoftropicalweathersystems

Eachpixelofthisimagerepresents4x4gridcellsofthenumericalgrid.A100day-longsimula$ontakesaboutonemonthofnonstopcomputa$onsusing2,048processorsoftheIBMBlueGene/Lsupercomputer.Itwouldtakemorethan150yearsforahomedesktopPCtoproducesuchasimula$on.

SimulatedviewofacloudfieldinTropicsaswouldbeseenfromasatellite

16,000km

8,000km

ArtemR.Oganov

Predic$ng“forbidden”chemistryandnovelmaterialswiththeUSPEXmethod/code

Zincblende ZnS. One of the first structures solved by Braggs in 1913.

Structure Diffraction

Can Periodic Systems change at extreme conditions? What is the chemical formula of sodium chloride? What is the most inert element? What is the cleanest fuel material? Why does some dust cause lung cancer?

Example: “Crazy” sodium chlorides

PeculiarNa-Clcompounds:•  NaCl7:someClatomshavePOSITIVEBader

charge(+0.07).•  Na3Cl:2D-metal

NaCl7 NaCl3 Na3Cl

Na-Cl

[Zhang, ARO, et al., Science (2013)]

Saltasweknowit:

NaCl

The USPEX (Universal Structure Prediction: Evolutionary Xtallography) project

http://uspex.stonybrook.edu

•  The most popular code for computational materials design in the world (>1700 users) •  The largest, the most versatile, the fastest and the most reliable code in this field. Many of its capabilities are unique. 3D-, 2D-, 1D-, 0D- systems can be treated •  THE CODE IS FREE •  Effort of ~50 man-years •  ~200 publications, 2 US patents

Alan Calder

43

StellarExplosions:•  Thermonuclear(typeIa)andcorecollapse

supernovae•  Classicalnovae•  NeutronstarsandX-raybursts.ComputaBonalScience:•  HydrodynamicsandradiaBon

hydrodynamics•  VerificaBon,validaBon,anduncertainty

quanBficaBon•  BasicPhysicsofturbulentcombusBon•  ComputaBonalScienceEducaBon

Nuclear Astrophysics

Type Ia Supernovae

44

Thermonuclear (Type Ia) Supernovae are bright explosions that serve as distance indicators for cosmological studies.

Research focuses on understand the mechanism of the explosion and determining systematic effects on the brightness and the intrinsic scatter.

Figure: mass of radioactive nickel, the source of brightness, vs. age of progenitor (red points).

The study provided the first theoretical explanation for the observed trend of dimmer supernovae in older galaxies (blue points).

Kruger, et al. (2012)

MariviFernandez-Serra

DOE Early Career DE-SC0003871DOE: DE-FG02-09ER16052

Madrid:RafaRamirezSanSebasBan:EmilioArtacho,FabianoCorsezSIESTAteam

PastMembers CurrentMembers CloseCollaborators

TiO2

SurfacesNodissociaBon

PbOSurfacesdissociaBon+OH-insoluBon

FerroelectricSurfaces:InvesBgaBngtheroleofpolarityonwater/substrateinteracBons

Water/interfacesbyfirstprinciples

Electrochemicalinterface:metal/waterunderappliedbiascouplingnonequilibriumtransportmethodswithmoleculardynamics

ManhewReuterElectrontransportthroughmolecules:•  Howdoeselectriccurrenttraverseaquantumsystem?•  Whatistheconductanceofasinglemolecule?•  Whatphysicsdeterminesthisbehavior?•  Whateffectslackclassicalanalogs?

ApplicaBonsinclude:•  Photovoltaics•  Scanningprobemicroscopies•  Molecularelectronics

Ourgoals:•  ProvidebeferinterpretaBonsofexperimentaldata•  Develop&implementmoreaccuratecomputaBonalframeworks

47

Ratner,NatureNanotech.8,378(2013).

ImprovingComputaBonAbini3osimulaBonsarecommon•  Severalknown“whiteelephant”problems:

•  NumericalarBfacts•  Unphysicalbehavior(e.g.,ghosttransmission)

→TransmissionsareusuallytoolargeOurwork:•  Diagnosecausesfortheseproblems(e.g.,poorsystemparBBoning)

•  ImplementcomputaBonaltoolsthatarenotplaguedbytheseproblems

→MoreaccuratesimulaBons!

48

Reuter&Harrison.J.Chem.Phys.139,114104(2013);140,177104(2014).

Preliminary results:Grayline—CommonformalismBlack line — Our toolsAlthough theseissues sound pedantic, they have big effects!

!6.5 !6.0 !5.5 !5.0 !4.5E !eV"10!5

10!4

10!3

10!2

10!1

100

T#E$

JimJiaoNumGeomGroupin

ComputaBonal&AppliedMathemaBcsNumGeomgroupfocusesonhigh-performancenumericalandgeometriccomputaBons•  Numericalmethods:accurateand

stablemethodsforgeneralapproximaBonsorsolvingPDEs

•  Geometricalgorithms:methodsfordynamicsurfaces;datastructuresandalgorithmsformeshing;interfacesinmulBphysicscoupling

•  HPC:efficientandscalablemulBgridsolvers;high-producBvityprogrammingenvironment

FromleUtoright:TristanDelaney,HongxuLiu,CaoLu,Prof.XiangminJiao,NavamitaRay,RebeccaConley,andXinglinZhao

Highlights1:UnifiedTheoreBcalFrameworkofNumericalMethods

•  WLS:WeightedleastsquaresprovidesmoreflexibleframeworkthaninterpolaBonforaccurateandstablemethodsoverpointcloudsorunstructuredmeshes

•  GFD:BasedonWLS,GFDgeneralizesfinite-differencemethodstounstructuredmeshes,deliveringhigher-orderaccuracyandstability(studentparBcipants:HongxuLiu,RebeccaConley,etal.)

102 103

10−11

10−10

10−9

10−8

10−7

10−6

10−5

Convergence for 2D Poisson Problem with GFD and deal.ii

log ( (Degree of Freedom)1/2)

log(

Erro

r in

L2 nor

m)

1.99

1.97

3.80

2.02

3.04

GFD 2GFD 3GFD 4FEM 1FEM 2

GFDdelivershigherorderconvergencethanotherstate-of-artmethods.

WLSgeneralizesinterpolaBon,withmoreflexibilityandbeferstability.

Automa$cDiscoveryofCache-obliviousParallelRecursiveAlgorithmsforDynamicPrograms

(withMITandFudanUniversity)

RezaulChowdhuryq  DynamicPrograms(DP)

- ariseinmanyapplicaBonareas- tradiBonallyimplementedusinginefficientnestedloops

q  GivenaninefficientiteraBveDPimplementaBon(I-DP),weautomaBcallygenerateahigh-performingenergy-efficientresource-obliviousparallelrecursivealgorithm(R-DP)forsolvingtheDP

F2Dock: Rigid-body Protein-Protein Docking(withUTAus$nandSCRIPPSResearch)

q  employsmanynovelideasforranking/filteringdockedposiBons

-  outperformsotherrigid-bodydockingsoUwareinaccuracy

q  firstdockingsoUwaretoemploy

-  non-uniform(error-bounded)&sparseuniformFFT

-  octreebasedtunableapproximaBons(speed-accuracytradeoff)

q  parallelizaBon

-  mulBthreaded

-  MPI-baseddistributedimplementaBon

q  front-end

-  graphicaluserinterface

-  client-servermode(submitsjobstoUTPRISM2clusterbydefault)

q  opensource

STONYBROOKUNIVERSITYI n s 3 t u t e f o r A d v a n c e d C om p u t a 3 o n a l S c i e n c e

HPCNY@StonyBrookJasonTrelewiczandRobertJ.Harrison

Overview

WhatisHPCNY•  HPCNYisNewYorkState’sHighPerformance

Compu$ngConsor$um.•  AnetworkofuniversitycompuBngcenters

whopartnerwithindustriesthroughoutthestatetohelpfosterbusinessgrowthandprocessimprovement.

•  AnHPCNYpartnershipcanhelpcompaniescreatejobs,savecosts,accelerateR&D,andobtainfunding.

•  HPCNYprovidesaccesstocomputaBonalresourcesandworldclassexperBseinmodeling,visualiza$on,andanaly$cs.

•  FundedbyESD/NYSTAR

TheHPCNYConsorBum•  HPC2experBseandfaciliBesaredistributed

throughoutthestateandlinkedbytheNewYorkStateEduca$onandResearchNetwork(NYSERNet):

–  StonyBrookUniversity–  UniversityatBuffalo–  RensselaerPolytechnicInsBtute–  MaristCollege–  MountSinai

PoweredbyESD/NYSTAR

TheSBUHPCNYteam•  AteamofSBUfacultyandstaffwithexperBseincomputaBonalscience,

engineering,scienBficprogramming,dataanalysisanddatabasedesign,animaBonandvisualizaBon,andmarkeBng.

–  Facultyincludemechanical,chemical,andmaterialsengineers,computaBonalchemists,andcomputerscienBstsfromacrossSBUcampusincludingIACScorefaculty.

•  Researchinterestsinclude:–  Molecularmodeling,computaBonalchemistry,andcrystallography–  MaterialsdesignatthenanoscaleforenergyapplicaBons–  Finiteelementmodeling,computaBonalfluiddynamics,thermalanalysis,and

coupledthermomechanicalbehaviorinproductdesign–  BigdataanalyBcs,andsource-to-sourcetranslaBon

DataAnalyBcsFluidDynamicsMolecularModeling ThermalAnalysis

HPCNYIndustrialPartners

ComputaBonalModelingoftheThermomechanicalProperBesoftheRegeneratorinaThermallyDrivenHeatPump

ParBalReformaBonofMixedFuelsforCombusBoninHeavy-dutyEngines–AModelingStudy

MoBffTechnologies:SupercompuBngAudio

ModelingofHybridBaferiesforGridStorage

Theore$KEnablingStableNanocrystallineTungstenAlloysasPlasmaFacingMaterialsforFusionReactors

ParalabCompu$ngSource-to-SourceTranslatorforHigh-PerformanceCompuBngwithRLanguage

MeasuringEconomicImpact•  Jobscreated/retainedinNewYorkStateatcompany

–  NewJobs–Creditedjobsmustbepermanent,full-BmeposiBons–  RetainedJobs–AddressjobsatriskandthatthecollaboraBonwasasignificantreasonfor

theirretenBon.•  Increasedcompanyrevenues

–  Retainedsales–Insomecases,NYSTARmaycreditimpactforretainedsaleswithcompanythroughretenBonofaspecificcustomerthatitwouldhaveotherwisebeenlost(e.g.,duetoqualitycontrol).

•  Costsavingsrealizedbycompany–  ProducBonprocessimprovements,thevalueofaccessingspecializedequipment,experBseor

analyBcaltesBng,andotherresearchsavings.–  ValuingResearchSavings–NYSTARpartnerisprovidingservicessuchasaccessto

computaBonalresourcesorresearchexperBsethatotherwisewouldhavetobedonebythecompanyin-house.

•  Fundsacquiredbythecompany–  Venturecapital,otherbusinessinvestments,andfederalornon-NYSgrants.

•  Capitalexpendituresbythecompany–  Infrastructureimprovements,purchasesofnewcapitalequipment,andconstrucBonwhere

NYSTARpartnerplayedasubstanBveroleinleadingthecompanytomaketheseinvestments.

SuccessStory:Innoveering•  ExploringaparBalfuelreformaBon

techniquetoimprovecombusBonefficiencyandreduceCOandUHCemissionsinheavy-dutydieselengines.

•  HPCNYteamisinvesBgaBngthereformingeffectsonnaturalgascombusBonusingnewfuelswithafocusonSyngas(H2+CO).–  ComputaBonalfluiddynamics

(CFD)simulaBonsusingConvergeCFDforchemicalkineBcsandEnSightforvisualizaBon.

Direct fuel injection, Mixing-controlled burn, NOx and soot emissions

ModelDescripBon

Modeled engine is a light-duty PFI natural gas with CR 12.5:1

CO2 shown as a complete combustion product

DepartmentofEnergyProjectAir

Fuel

Syn-TecTMFuelReformer

Version 1

Version 2

Ricardo Hydra Diesel Engine

•  Recentlyawardeda$1.1M3-yearprojectfromDOEVehicleTechnologiesOffice

•  Focus:ReacBvityControlledCompressionIgniBon(RCCI,right)usingasinglefuel

–  Enabledbyanonboardfuelreformer

•  InnoveeringwillworkwithCCNYtoprovideandanalyzethereformatesofgasoline,diesel,andnaturalgasthatarecandidatefuels

•  StonyBrookwillthenfocusonmodeling,simulaBonandexperimentaltesBngofthesefuelpairs

–  CooperaBveFuelsResearch(CFR)–  RicardoHydradieselengine(right)

•  3Ph.D.studentsemployedformodelingandexperimentalwork