Wenhao Sun

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We are interested in resolving outstanding fundamental scientific problems that impede the computational materials design process. Our group uses high-throughput density functional theory, applied thermodynamics, and materials informatics to deepen our fundamental understanding of synthesis-structure-property relationships, while exploring new chemical spaces for functional technological materials. These research interests are driven by the practical goal of the U.S. Materials Genome Initiative to accelerate materials discovery, but whose resolution requires basic fundamental research in synthesis science, inorganic chemistry, and materials thermodynamics.

John Kieffer

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John Kieffer, PhD, is Professor of Materials Science and Engineering in the College of Engineering at the University of Michigan, Ann Arbor.

Prof. Kieffer’s research interests include the development of novel materials is an enabling factor for the advancement of technology. To accelerate the conception, fabrication, and deployment of materials with specific functionalities, we pursue a simulation-based predictive design approach, i.e., we devise the methodology, computational framework, and workflow, and apply these tools to develop new materials for energy applications. Our research repertoire includes first-principles quantum mechanical calculations for the prediction of the electronic structure and charge carrier mobility in organic molecules, reactive molecular dynamics simulations to study the self-assembly behavior of these molecules, and hybrid Monte Carlo/molecular dynamics techniques to investigate structural developments and processes that occur on long time scales. To validate simulation-based predictions we also carry out experimental measurements of structural dynamics and molecular transport phenomena using dielectric impedance spectroscopy and inelastic light scattering. For the latter we established a unique resource for concurrent Raman and Brillouin light scattering measurements, allowing us to simultaneously monitor the chemistry and visco-elastic properties of reacting systems at the nano-scale and in situ, without mechanical contact. Finally, we fabricate nano-porous hybrid organic-inorganic materials, including aerogels, using sol-gel synthesis techniques. Current projects include:

  • Design of organic molecular systems with specific electronic properties, long-range order, and high charge carrier mobility for photovoltaic, sensor, and light emission application
  • Development of solid state electrolytes for lithium battery applications
  • Fabrication of light-weight high-strength composite materials
  • Investigation of interfacial structures and phenomena pertaining to electronic and thermal transport processes, rheology, mechanical strength, toughness, and adhesion.