Theory and Computation in Modern Chemical Engineering. A Thermodynamicist’s Perspective

Chemical engineers have been at the forefront of the development of powerful algorithms that enable the molecular-based analysis of complex systems, such as therapeutic protein formulations and fuel cell membranes. Building upon a solid foundation in thermodynamics and statistical mechanics, these methods allow detailed microscopic scrutiny of a wide range of problems of interest in modern chemical engineering, thereby providing fundamental understanding and facilitating rational design. I will illustrate the insights that can be gained from theory and computation by drawing on examples from my own research in areas including chiral drug resolution and the solubility of trace pollutants in water.