Programmable phase behavior in fluids with designable interactions
arXiv:2301.12958 · doi:10.1063/5.0147211
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.
References in corpus (12)
- An efficient, multiple range random walk algorithm to calculate the density of states
- Statistically optimal analysis of samples from multiple equilibrium states
- Multicanonical Ensemble: A New Approach to Simulate First-order Phase Transitions
- Phase transitions in biological systems with many components
- Phase behavior and morphology of multicomponent liquid mixtures
- Instabilities in complex mixtures with a large number of components
- Self-assembly of biomolecular condensates with shared components
- Designing morphology of separated phases in multicomponent liquid mixtures
- Analytical Formulation and Field-Theoretic Simulation of Sequence-Specific Phase Separation of Proteinlike Heteropolymers with Short- and Long-Spatial-Range Interactions
- Evolved interactions stabilize many coexisting phases in multicomponent liquids
- Thermodynamic stability and critical points in multicomponent mixtures with structured interactions
- Instabilities of complex fluids with partially structured and partially random interactions
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