Materials Synthesis and Simulation Across Scales Initiative

Our ever-increasing demand for energy presents us with challenging consequences. Use of fossil fuels to meet our energy demands increases carbon dioxide emissions. Energy efficiency, renewable energy production, and carbon sequestration offer the greatest potential to reverse the trend in carbon dioxide emissions. All of these approaches require advances in materials that can be produced at scale.

Research under the Materials Synthesis and Simulation Across Scales Initiative (also known as MS³) can help build the bridge to a carbon neutral economy.

Through MS³ we are working on novel approaches to synthesis of materials "at scale." Our approaches will preserve two key features of materials at the molecular and nanoscale: the unique properties of nanomaterials and the advanced functions enabled by the high-information content of macromolecules.

Through the initiative's research projects we are investigating self- and directed-assembly, controlled nucleation, phase separation, and crystallization to create multifunctional materials. We are developing new computational tools that address the problem of mesoscale simulations to guide and discover synthesis routes and predict the resulting structures and properties.

Our research will develop a fundamental understanding of the physical and chemical controls on synthesis through a focus on functional targets central to PNNL's applied programs in catalysis, soft magnetic materials, and molecular separation, all of which can help improve energy efficiency.