Intensified processes are spatially and/or temporally coupled systems needing new modeling tools that go beyond systems analysis, and integrate reactor models with molecular scale models of chemical reactions. Current software at the quantum scale (density functional theory (DFT)) and the reactor scale (e.g., CFD) are widespread. In contrast, kinetics codes, especially for heterogeneous catalysis are at the proof-of-concept level due to outstanding technical barriers.
University of Delaware
Dow
Process Systems Enterprise, Inc.
