Asymmetric functionalization of colloidal particles may be achieved via asymmetric interactions, asymmetric shape, or both. In this talk, we present a new generalized statistical thermodynamic framework for designing asymmetric particles for self-assembly into target structures. The framework allows us to carry out molecular dynamics or Monte Carlo simulations in “alchemical space” where particle attributes are allow to change along with pressure or volume, temperature, etc. to minimize a generalized free energy. We present new results exploring the role of asymmetry in colloid design.

Design and assembly of asymmetrically functionalized particles via digital alchemy

253rd National Meeting (2017)

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