U.S.-France Cooperative Research: Molecular Modeling of Disordered Porous Materials

North Carolina State University, Raleigh NC

Investigators

Abstract

0089696 Gubbins This three-year award for U.S.-France cooperative research involves Keith E. Gubbins of North Carolina State University and Roland J.-M. Pellenq of the Centre de Recherche sur la Matiere Divisee in Orleans, France for studies of disordered porous materials, in particular, glasses and carbons. These materials are widely used in the chemical, oil and gas and pharmaceutical industries as adsorbents for chromatography and as catalysts and catalyst supports. The collaboration addresses the development of realistic atomistic models to better characterize porous materials and to study phase changes and adsorption. The investigators will use molecular simulation techniques combined with experimental studies of the structure of these materials. The US investigator brings to this collaboration expertise in applying molecular simulation methods to porous solids. This is complemented by French expertise in experimental structure measurements and reconstruction methods. This award represents the US side of a joint proposal to the NSF and the French National Center for Scientific Research (CNRS). NSF will cover travel funds and living expenses for the US investigator, postdoctoral researcher and graduate student. The CNRS will support the visits of French researchers to the United States. The collaboration will advance understanding of adsorption in disordered materials.