Integrated Particle and Field-Theoretic Simulations: A Multiscale Approach to Complex Soft Matter Formulations

Our work investigates the phase-behavior of complex polymeric solutions leveraging the strengths of both particle and polymer field-theoretic simulations. Mesostructured polymeric solutions are difficult to simulate using traditional particle-explicit approaches due to the disparate time and length scales, while the predictive capability of field-theoretic simulations is hampered by the need to specify emergent parameters (e.g., chi parameters) with nonobvious connections to molecular architecture. To overcome the weaknesses of both, we discuss an original way to use small-scale, atomistic simulations to parameterize statistical field theory models. Subsequently, field-theoretic simulations can probe behavior at larger length scales in polymeric solutions efficiently while maintaining a connection to the underlying polymer chemistry. This synergistic approach to polymer simulations opens the door to explore–de-novo–a wide variety of polymeric solution phase behavior. We demonstrate the predictive capability of this approach by reproducing the high-temperature, aqueous, PEO phase diagram, without any experimental data.