This course offers an introduction to computational chemistry and molecular simulation methods. Computational chemistry involves using quantum mechanical models to obtain the electronic structure of atoms and molecules. Monte Carlo and Molecular Dynamics methods use input from quantum chemistry and empirical potentials to obtain equilibrium and non-equilibrium properties of fluids and materials. As computer power continues its exponential growth, these methods find increasing applications in engineering, chemistry, physics and biology.
Introduction to chemical process design; objectives, conceptualization, and economics. We cover preliminary design (process flow diagrams) to detailed process definition with techniques to design heat exchange networks and separation systems. Safety, health, and environmental issues are addressed. The course also covers costing equipment to overall plant economic evaluation. We discuss trade-offs between upfront investment and annual operating expenditures. Optimization techniques to improve energy efficiency, conversion, selectivity, and yield are discussed. A major design project allows... Read more about CBE 442 - Design, Synthesis, and Optimization of Chemical Processes