Identification Of Grand Challenges

Polymer Breakout ReportIdentification of Grand Challenges

Breakout Polymers Chairs:– Juan de Pablo– Todd Younkin Speakers:Rachel Segalman; Andrea Browning (Boeing); GregMcKenna ; Jed Petera; John Reynolds; Gus Bosse (Exxon);Horst Weiss (BASF); Walter Voit; Steven Rosenberg (DOW);Jim Watkins; Todd Younkin (Intel); Paul Nealey; Matt Tirrell;Monica Olvera; Robert Riggleman; Hugh Helferty (Exxon) Participants: Same

State of the Art in Polymer Science & Engineering Polymers are never pure; they often consist of distributions(molecular weight, stereoregularity, composition, crystallinity,branching, charge). The possibilities for discovery are extraordinary – every molecule isdifferent Polymers are always changing and rarely at equilibrium. Spectrumof relaxation times spans many decades of frequency. Properties can deteriorate over time. Polymers can exhibit intricate 3D morphologies that sometimesapproach complexity of biology. Characterization of suchmorphologies and the corresponding properties is exceedinglydifficult. A few polymers (e.g. polyethylene) dominate market andapplications. Specific properties are “tuned” by blending suchpolymers and using additives. Formulations are widely used and notwell understood Polymers in complex systems are not understood. Data for specific polymers that include distribution information,equilibrium properties, dynamic (transport) properties andrheological behavior are not available.

Continued Polymers exhibit many universal characteristics, but models capableof predicting properties (structure, phase behavior, dynamics, andrheology) are not available. Mesoscale models that link themicroscopic structure to macroscopic behavior are beginning toemerge but are limited to simplest of materials. We cannot predict the behavior of mixtures on the basis of purecomponent properties. Potentials are not readily available.Rheology difficult to predict. These deficiencies also apply to polymer colloids. Processing changes properties and is not fully understood. Ability to synthesize specific sequences/architectures is limited.Industrial materials design and processing are Edisonian. We cannot describe the behavior of charged polymers. Bench-top methods for characterization of all properties (e.g.branching) are often ambiguous. More definitive methods (e.g.scattering) are not widely available or well understood. Data sharing is limited.

Opportunities and Usefulness(What do you think would be the gains, withrespect to materials discovery and deployment,of adapting an MGI approach in the XYZindustry? What are the most promisingopportunities? What are the least promisingopportunities?)

Opportunities and Usefulness Lightweight, high-performance, inexpensive materialsin a wider array of applications Better materials for separations, including in watermanagement, gas technology, energy Multifunctional, tough materials for sensing, displaytechnologies, electronic devices, biomedicalapplications, packaging Better batteries; lighter weight, higher energy density,long-term performance Solutions, complex formulations, colloidal systems,multilayer materials for innovative applications

Technical Challenges and Gaps(What are the primary technical challenges and gaps preventingapplication of integrated theory/modeling andsynthesis/characterization towards accelerateddevelopment/deployment in your industry?) Tools: Infrastructure: Culture:

Overall ChallengeEstablish an MGI-based approach to design, model,synthesize, and characterize complex polymeric materials withtarget functionality in an extraordinarily large parameterspace Enable Materials Discovery – extraordinarily large palette of building blocks Enable materials by design in a large parameter space Enable superior performance – aerospace, energy, transport, protection,electronics, infrastructure , healthcare Accelerate development and deployment Identify failure modes in sensitive applications Predict long time behavior during exposure to demanding conditions (stress,strain, temperature, pH, etc.)

Grand Challenge 1:Mesoscale Models of Equilibrium and NonEquilibrium Structure and Morphology,Properties (including rheology), and BehaviorDuring ProcessingIf polymer scientists could predict and control the equilibrium andnon-equilibrium behavior, including rheology, of polymers of arbitrarystructure, sequence, charge distribution, morphology and their blends,then materials process engineers could:Discover unknown materials Design more effective processes for demanding high-techapplications (roll-to-roll printed electronics, nanolithography,medical implants) Formulate multicomponent systems on-demand for specificapplications Design materials that approach the complexity of biologicalsystems but surpass their performance

Grand Challenge 2:Design the hierarchical structure ofpolymeric materials for functionalityIf polymer scientists could predict, design and thensynthesize new materials that have controlledarchitectures, multi-unit ( 3) sequences, mesoscalemorphology and target functionality from a large pool ofbuilding blocks, then polymer scientists and engineerscould: Usher in an era of bottom-up synthesis and assemblyby design Expand the uses of polymeric materials Enable unknown applications thru multi-functionalmaterials with heterogeneous sequence

Grand Challenge 3:Curate and make easily available comprehensivedata sets and samplesIf polymer scientists could identify the structure, sequence,thermodynamic properties, transport properties, rheologicaland other properties that constitute a complete data set,generate such data for a variety of materials, and makesamples available, then polymer scientists and engineerscould: Understand material properties in complex polymerstructures and distributions Accelerate material down selection for industrialapplications Develop correlations for materials design Develop data base for model validation Prepare formulations on the basis of actual data

Grand Challenge 4:Characterization and interpretation of 3Dstructure and dynamics in real timeIf polymer scientists could determine fromcombined experimentation and modeling , in realtime, the structure and dynamics of polymerssimultaneously at length scales from 1 nm to 100mm and time scales from nanoseconds to minutes,we could Accelerate the screening of materials fromyears to days Better understanding of interfaces wouldenable better materials integration Better insights at earlier stages of development

Grand Challenge 5:Identify, model, predict and control evolution ofproperties over long time scalesIf polymer scientists could identify decay/evolution mechanismsand quantify the corresponding property changes in a material,then materials process engineers could: Reduce testing time and costs (from current time of severalyears) Improve performance and sustainability Control life time Enable deployment of new light-weight materials in highperformance applications (including aerospace,transportation, energy, separations, biomedical, packaging)

Grand Challenge 6:Computer-enabled identification of responsivepolymers designed for extreme environmentsIf polymer scientists could computationally accelerate theidentification of strategies to improve the performance ofpolymers in extreme environments (pressure, temperature,radiation, pH, etc.) then materials process engineers could: Use multifunctional polymers for new applications Speed up deployment of new inexpensive materials indemanding applications Expand the application space of lightweight,electrochemically stable, affordable polymericmaterials

Grand Challenge 7:Educate the workforce of tomorrow to be wellversed in both experiment and simulationIf polymer scientists were educated and trained inan MGI-based environment (via physical and virtualcolocation, curriculum development, scholarships,internships, or grants), including mentoring bymultiple PIs – experimental and simulation - thenwe could Change the paradigm of materials discoveryaway from linear model to MGI model See tangible impact in 3-6 years Cross-pollinate scientific research viacollaborative model

Breakout XYZ“If materials scientists could , then newpathways of materials discovery would be possible.”If materials scientists could , then new pathways of materials discoverywould be possible.Have a framework for evaluating the accuracy of forcefields along with database offorcefields for a wide range of materials.Use as many slides as needed

Polymer Breakout“If materials scientists could ,materials/product engineers would be able to.If materials scientists couldMaterials/product engineers would beable toUnderstand and measure the sequence of Comprehend, design, and tailor themonomers within a polymerproperties for specific functionsUnderstand the connection betweenDesign materials for specific applications.molecular characteristics and macroscopic Reduce the time required to match abehaviormaterial to the intended use.Characterize the structure – for examplebranchingCould control the rheological propertiesand processibility of the polymerPredict properties of multiblock polymers(beyond linear architecture)Harness the more complex systems for 3D/ functional materialsUse as many slides as needed

Polymer BreakoutIf materials scientists couldMaterials/product engineers would beable toUnderstand how polymers behave anddegrade under harsh environmentalconditions (pressure, temp, stress, strain,oxidizing conditions, pH, current,adhesion, etc.)Increase the application space forpolymeric materialsUnderstand supramolecular assembly(where building blocks exceed atomicdimensions)Obtain new classes of active / reversiblematerialsSynthesize polymers using manymonomers ( 3)Increase the design space available topolymeric materialsUnderstood how charged polymers /ionomers behaveWe could design materials that mimic thecomplexity of biosystemsUnderstood interfacial structure andbehavior of thin filmsEnable novel fabrication processes in avariety of application spaces (coatings,nanoelectronics, energy, etc)Use as many slides as needed

Polymer BreakoutIf materials scientists couldMaterials/product engineers would beable toUnderstand long time behavior ofpolymeric systems and material/ materialinterfacesPredict and improve upon reliability forpolymeric-based products (packaging,transportation, energy, etc.)Understood polymer interfacesBetter coatings, integration, reliabilityCharacterize polymer materials in 3dimensions in real timeEnhance the understanding of polymerproperties and correlate to chemicalstructure / architectureDevelop minimal mesoscale models forprediction of structure, thermodynamicsand rheologyFormulate tailor made materials forspecific applicationsModels that focus on mesoscalestructure, morphology, properties, andrheology, without getting caught up inatomic level detailsPredict the overall behavior of largeclasses of materials, identify importanttrends, discover new classes of structuresand properties for innovative applicationsUse as many slides as needed

Polymer Breakout"Materials/product engineers need to be able to ,which materials scientists could enable by ."Materials/product engineers need to beable toWhich materials scientists could enablebyPredict the behavior of multi-componentpolymer blendsUnderstanding the phase behavior ofblended systems and the role thatadditives has on the resulting rheologicalpropertiesDesign adhesives that can work in anaqueous environmentUnderstanding charged polymer behaviorin solution as a function of environmentalconditionsFabricate circuits with 10 nmdimensionsProviding materials that self-assemble ororganize at this lengthscale (and below)Predict how sequence and monomercomposition influences polymer behaviorand functionality, including whensustainably produced monomers are usedfor synthesisDesign, synthesize and produce polymersin a sustainable manner, and with targetproperties that are engineered from thebottom up.