Programmable phase behavior in fluids with designable interactions

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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.

Original languageEnglish (US)
Article number214118
JournalJournal of Chemical Physics
Volume158
Issue number21
DOIs
StatePublished - Jun 7 2023

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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