Programmable phase behavior in fluids with designable interactions

Abstract

We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization theory, we show how to solve this problem for phase diagrams containing a large number of components and many coexisting phases with prescribed compositions. We apply our approach to commonly used mean-field models of multicomponent fluids and then use molecular simulations to verify that the designed interactions result in the target phase diagrams. Our approach enables the rational design of "programmable" fluids, such as biopolymer and colloidal mixtures, with complex phase behavior.

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Cited by in corpus (4)

• Theory and simulation of multiphase coexistence in biomolecular mixtures
• Emergence of multiphase condensates from a limited set of chemical building blocks
• Dynamical phase transition in the growth of programmable polymorphic materials
• Ensemble inequivalence in the design of mixtures with super-Gibbs phase coexistence