New center to lead Purdue efforts in computational nanotechnology, materials and devices development

WEST LAFAYETTE, Ind. - The devices and technologies of the future will only be as good as the materials used to make them - and that's part of the problem. A new Purdue University research center hopes it can be a leader in finding solutions.

The Purdue Center for Predictive Materials and Devices (c-PRIMED) and its focus on modeling for materials engineering dovetails with the national Materials Genome Initiative (MGI). Announced by President Barack Obama in 2011, this federal initiative will concentrate on developing methods to double the speed and halve the cost of creating new advanced materials.

Purdue's nanoHUB.org, developed by the Network for Computational Nanotechnology and arguably the world's largest nanotechnology user facility, is highlighted in the White House's National Science and Technology Council report in June 2011 that paved the way for the MGI.

The 18-page report, titled Materials Genome Initiative for Global Competitiveness, says: "Accelerating the pace of discovery and deployment of advanced material systems will, therefore, be crucial," adding, "Open innovation will play a key role in accelerating the development of advanced computational tools." The council's report goes on to say, "An existing system that is a good example of a first step toward open innovation is the nanoHUB."

Gerhard Klimeck  Download Photo

"c-PRIMED represents a continuation and a deepening of ongoing Purdue research efforts through nanoHUB.org," said Gerhard Klimeck, a professor of electrical and computer engineering.

The new Discovery Park research center, part of $12 million in new investment by Purdue's research infrastructure, is led by Klimeck and Alejandro Strachan, a professor of materials engineering. Other Purdue investment efforts in this area include Conte, the nation's fastest university-owned supercomputer; and the Center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM).

"Our efforts will focus on ways to accelerate the time it takes to introduce advanced materials to the marketplace for everything from airplane wings, solar cells and electronic devices to packaging that keeps food fresher," Klimeck said. "That's the dream behind c-PRIMED - and it's more attainable now."

Through those efforts, Purdue investment totaling $12 million in the past decade has led to additional research funding totaling nearly $50 million from the National Science Foundation and other federal agencies for cyber platforms that support infrastructure and online content development for the nanotechnology research community.

"These large-scale, high-impact projects by Purdue in the past decade have set the stage for an even larger initiative that can transform materials design and device development," said Alan Rebar, director of Discovery Park and senior associate vice president for research at Purdue.

"Professors Klimeck and Strachan bring the leadership, vision and spirit of collaboration to c-PRIMED that will position Purdue as a key global player in addressing this nation's need to accelerate the pace of discovery and deployment of advanced material systems."

A named Purdue directorship honors Klimeck's leadership as the inaugural Reilly Director of the Center for Predictive Materials and Devices.

Klimeck also is director of the Network for Computational Nanotechnology and its signature nanoHUB.org online science and engineering gateway and Cyber Platform projects. His research focuses on creating atomic-scale models of future computer processor components and their quantum interactions.

Strachan is a leader in developing and validating computational methods for predicting the behavior of materials and their application in technology. He is deputy director at PRISM.

Alejandro Strachan  Download Photo

"We have the computational modeling that can assist us in accelerating the pace at which new materials are discovered, developed and transitioned into manufactured products," Klimeck said. "We can simultaneously drive the process through the system requirements and certification as new materials. It will be a coupling of expertise, interests and people with the potential for real impact to take research concepts developed together and used for a translational piece."

Purdue researchers have been working the past 10 years to make calculations with "quantified uncertainties" in what is now referred to as predictive science. These sophisticated computer simulations and models can test materials for their thermal and mechanical properties as well as their stiffness, strength, flexibility and weight.

"Today I require a hundred experiments to learn something important about a material," Strachan said. "The question is: Can I do 10 experiments, 10 very well designed experiments instead of a hundred? That requires powerful computers, new simulation capabilities and a framework for decision-making that combines simulations with experiments."

The approach hinges on a fundamental change in how products are created by introducing a procedure known as material-product co-design.

"Now, when we develop a product, the materials are fixed," Strachan said. "You take material A, material B and material C. I know the properties and I am going to pick from those. However, in material-product co-design, at the same time I am developing the airplane and the shape of the wings, I am also changing the material. Instead of saying polymer 1, polymer 2, polymer 3, I'm optimizing everything at the same time."

Co-design requires the ability to "quantify the uncertainties" in a material's simulation.

"Knowing the uncertainties allows you to predict not just the mean behavior of a material but its across-the-board performance with enough confidence to make decisions about which designs to concentrate on," Strachan said. "You want to be able to make decisions based on these predictions, and that means you have to be able to guarantee the prediction."

Complementing c-PRIMED, Purdue is recruiting six faculty positions for research and teaching in materials engineering and predictive science.

This faculty cluster hire effort is interdisciplinary and involves the colleges of Engineering and Science. Faculty will be needed with expertise in fields ranging from chemistry and materials science to mechanical engineering and physics.

Klimeck said advanced materials are so much a part of everyday life that it's hard for many people to understand how extremely difficult and time-consuming it is to develop them. For example, the lithium-ion batteries common in today's laptops and portable electronic devices were first proposed in the mid-1970s but only achieved broad market adoption and use in the late-1990s.

By building on demonstrated Purdue research strengths in computer simulation and materials engineering, c-PRIMED gives the university the critical mass necessary to compete for significant federal and industrial investments stemming from the MGI, which is a part of the U.S. government's new Advanced Manufacturing Partnership.

"We see an opportunity to set Purdue apart on a global stage in an increasingly important new research and application area," Klimeck said. "Through c-PRIMED, we will draw together existing strengths, provide the necessary glue and seed funding, and create an overall structure needed for high visibility."

Locating c-PRIMED in Discovery Park also will help Purdue researchers and their national and global partners overcome the foundational challenge of multidisciplinary work, Klimeck said.

"Discovery Park provides us the home to establish an incentive framework for many faculty outside their traditional departmental settings," he said. "We also will be better positioned to attract new faculty from national research laboratories and industry who see a high value in transformative research and development." 

Writers: Phillip Fiorini, 765-496-3133, pfiorini@purdue.edu 

Emil Venere, 765-494-4709, venere@purdue.edu   

Sources: Alan Rebar, 765-496-6625, rebar@purdue.edu 

Gerhard Klimeck, 765-494-9212, gekco@purdue.edu       

Alejandro Strachan, 765-496-3551, strachan@purdue.edu  

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