475119 Digital Alchemy for Molecular Design of Thermodynamically Stable Structures
475119 Digital Alchemy for Molecular Design of Thermodynamically Stable Structures
Tuesday, November 15, 2016: 8:55 AM
Yosemite B (Hilton San Francisco Union Square)
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
See more of this Session: New Frontiers of Molecular Thermodynamics (Invited Talks)
See more of this Group/Topical: Engineering Sciences and Fundamentals
See more of this Group/Topical: Engineering Sciences and Fundamentals