(152a) Digital Alchemy for Assembly Engineeringc

Back in the day, Stuart Churchill was a pioneer in the use of computers for modeling chemical and thermal processes. Since that time, the role of computing in chemical engineering has become indispensable. In this talk, we present new computational methods we call "digital alchemy" that allow for predictive modeling of thermodynamic assembly, and permit the design of building blocks optimized for assembly into target structures with desired properties. In this approach, standard thermodynamic ensembles are generalized to include alchemical variables and their thermodynamic conjugates, allowing for rapid, real-time computational investigation of large, complex design spaces.