(308b) Digital Alchemy for Molecular Design of Thermodynamically Stable Structures

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