Efficient simulation of complex fluid phase diagrams with Bayesian optimization

Abstract

Phase diagrams of complex fluids are essential tools for understanding solubility and miscibility. Using a new objective function coupled with a constrained Bayesian optimization algorithm, we demonstrate the efficient location of phase boundaries in a sample two-phase ternary modeled using polymer self-consistent field theory, regularly seeing 50% fewer observations than an exhaustive search. Our approach is general, gradient-free, and can be applied to either simulation or experimental campaigns.