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Big Data and Molecular Modeling - Chemical and Biological Engineering - University at Buffalo Skip to Content

Big Data and Molecular Modeling

Current Research Projects

Engineers need good physical property data to design new materials and processes. With decades of advances in computing hardware and algorithms behind us, the ability to compute these properties from fundamental physics is coming within reach. It makes sense to advance this capability first for the simpler (but extremely important) thermodynamic phases — solids and gases.  Remarkably, for the gas we can accurately compute “big” macroscopic properties from “small” simulations, considering interactions of just two, three, four, etc. molecules at a time. The project has many facets: