475119 Digital Alchemy for Molecular Design of Thermodynamically Stable Structures

Tuesday, November 15, 2016: 8:55 AM
Yosemite B (Hilton San Francisco Union Square)
Sharon C. Glotzer, Department of Chemical Engineering, University of Michigan, Ann Arbor, MI

We present a generalized thermodynamic ensemble approach to materials design in which particle attributes and their conjugate "alchemical" potentials are included as thermodynamic variables. We show how this approach can be used to find, in computer simulations, molecular and colloidal building blocks optimized for self assembly into target crystal structures.

*with R. Cersonsky, P. Dodd, X. Du, Y. Geng, J. Proctor, and G. van Anders

Extended Abstract: File Not Uploaded