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Open science and private industry take on Industry Challenge

The P&G research team is exploring how to predict the flow properties (rheology) of surfactants - compounds that lower surface tension. These properties define the dynamics of such things as how shampoo dispenses from the bottle, mounds on your hand, and spreads between your fingers. Image courtesy Nick Harris.

Whether dealing with tubes of toothpaste or bottles of shampoo, consumers are happy when products flow smoothly. In turn, open-science researchers and private industry partners like smooth workflows that result not only in better problem solving, but also in a better bottom line. A new program from the US National Science Foundation-sponsored Extreme Science and Engineering Discovery Environment (XSEDE), called the Industry Challenge, brings together multidisciplinary teams from the scientific and industrial communities, and connects them with XSEDE's advanced digital services.

The Procter & Gamble Company (P&G), maker of some of the world's most recognized consumer goods, and Rensselaer Polytechnic Institute (RPI), America's oldest technological university, submitted the winning proposals. Each has assembled a team composed of both industrial and academic researchers. "The Industry Challenge solicits open-science proposals that are fundamental to modeling and simulation problems in industry," says David Hudak, director of the XSEDE program. "By solving these basic problems, we hope industry will advance."

Hudak is director of the XSEDE Industry Challenge and director of supercomputer services at the Ohio Supercomputer Center, where he was previously program director for cyberinfrastructure and software development. Image courtesy Ohio Supercomputing Center.

The P&G research team is exploring how to predict the flow properties (rheology) of surfactants - compounds that lower surface tension. These properties define the dynamics of such things as how shampoo dispenses from the bottle, mounds on your hand, and spreads between your fingers, explained Peter Koenig, principal investigator for the P&G-led project. XSEDE resources will enable rheology predictions via molecular simulations and mechanical models. "The adjustment of flow properties - by altering the composition of ingredients - is an important part of the design of new consumer products," Koenig says. "Being able to predict the rheology using computer simulations will focus and accelerate the development process."

The simulations the P&G project team needs to run are too large for the computers at their respective sites. Therefore, the collaborators are using Stampede at the Texas Advanced Computing Center (TACC) in Austin, Texas, US, and Keeneland at the National Institute for Computational Sciences in Knoxville, Tennessee, US. "Project plans include large-scale, high-fidelity simulations to establish the approaches in a suitable way for publication in the scientific literature," Koenig notes.

"Industry is always focused on the bottom line," says Hudak. "I believe that engaging the academic community in general, and XSEDE in particular, must have a demonstrable return on investment (ROI) or industrial partners will lose interest. I want to find ways to demonstrate ROI for our Industry Challenge projects." XSEDE staff will contribute expertise to the P&G team, optimizing the speed and robustness of protocols for routine applications.

Shephard is the director of the Scientific Computation Research Center (SCOREC) at Rensselaer Polytechnic Institute, which develops simulation technologies for engineers, scientists, medical professionals, and others, enabling them to appraise and evaluate the behavior of physical, chemical, and biological systems. Image courtesy Rensselaer Polytechnic Institute and Kris Qua.

"Although the reasons companies are interested in having these simulations developed vary, the bottom line for each of the companies is improving their bottom line," says Mark Shephard, principal investigator for the RPI-led collaboration and director of the Scientific Computation Research Center (SCOREC). "The RPI team is delving into projects that will enhance the materials processing, flow control, fluid structure interaction, and design methods of the companies involved. Staff from XSEDE will assist with using Stampede to develop and demonstrate computationally parallel simulation workflows for companies such as Corning, Inc.; ITT Gould Pumps; Pliant Energy Systems; and Sikorsky Aircraft."

Shephard clarifies that the RPI team's study is directed not only at creating improved complex simulation workflows, but also at increasing the levels of automation and reliability of the simulations themselves. "As part of this research, specific attention is given to the interoperability of the tools produced, so they can be used in the fast and cost-effective construction of simulation workflows that address new industrial simulation needs," he explains.

Along the way, Hudak believes the various research victories made possible by the collaborations will serve to underscore the overarching virtue of the Industry Challenge program. "Addressing the individual challenges represented by these problems will be significant for their respective domains; however, the larger win will be the demonstration that industry and academic teams can work together to achieve results they could not reach alone."

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