Four faculty received ICES’ 2017 W. A. "Tex" Moncrief Grand Challenge Awards, based on their highly compelling research proposals related to the Grand Challenges in computational engineering and sciences that affect the competitiveness and international standing of the nation.
Fabrizio Bisetti, assistant professor of aerospace engineering and engineering mechanics; James Chelikowsky, professor of chemical engineering and of physics; Graeme Henkelman, associate professor of chemistry; and Stelios Kyriakides, professor of aerospace engineering and engineering mechanics will receive stipends of up to $75,000 per award per semester to cover salary and other expenses necessary to further their research.
Bisetti’s work will address aerosols, an integral part of Earth’s weather and climate that are also central to processes of industrial and technological importance. Since most flows are turbulent, says Bisetti, aerosol/turbulence interaction is a key process. For example, turbulence seems to control the macro-scale aerosol yields and system-level behaviors, such as cloud formation and dispersion of dust in the atmosphere. Yet such coupling is not well understood. Bisetti’s research program seeks to study the time- and space-resolved evolution of aerosol systems in turbulent flows via large scale simulations together with realistic physical models. With further physical understanding of aerosol dynamics and advanced modeling strategies become possible.
Chelikowsky will continue his work to develop practical methods for applying quantum mechanics to materials as one of the "grand challenges" in physics. A resolution of this challenge would allow the use of the laws of quantum mechanics to predict properties of complex materials such as catalysts, ferroelectrics, thermoelectrics, and photocells. His group’s challenge will be to write computer codes capable of describing systems with thousands of atoms by implementing new algorithms and creating numerically efficient solutions using high performance computing platforms.
Henkelman will develop computational methods for exploring high-dimensional potential energy landscapes of increasing complexity with application to materials for renewable energy. This grand challenge is important because the ability to navigate and control potential energy surfaces is critical to a theoretical understanding of how materials function at the atomic scale. Sometimes described as the materials genome, the fundamental parameters which govern the function of materials, such as the voltage of a battery material or the efficiency of a catalyst, can then be used to design new materials. He will co-organize a three-month program at the University of California at Los Angeles entitled "Complex High-Dimensional Energy Landscapes." The program will bring together applied mathematicians, physicists, material scientists, computer scientists, chemists, and engineers to collaboratively explore complex energy landscapes.
Kyriakides’ award will be used to work on two problems: the numerical simulation of dynamic buckle propagation of offshore pipelines in water; and quantification of thermomechanics of phase transformation fronts in shape memory alloys like NiTi. The second problem requires experimental work adding thermodynamics to an isothermal model, and then the numerical implementation in finite element structural models that include heat transfer.