[Invited Talk] a Multiscale Simulation Approach for Formulation Design: Using Bottom-up Coarse Graining to Bridge All-Atom and Field Theory Simulations

Formulations are multicomponent mixtures featuring a range of species from small molecule additives and surfactants to large macromolecules. The design of formulations involves resolving the self-assembly and phase behaviors of formulations, which requires large scale simulations that can be prohibitively expensive to study by traditional particle-based molecular dynamics simulations. We address this challenge by taking advantage of statistical field theoretic simulations that have the ability to efficiently probe large length scale behaviors. There is no free lunch, however, as the predictive power of these field-theoretic simulations have traditionally been limited by a dependence on emergent (e.g. chi) parameters with non-obvious connections to the underlying chemistries. Using information theoretic and statistical analyses, we have developed new coarse graining techniques that take all-atom simulations as input and derive coarse-grained field theory parameters that faithfully preserve thermodynamic behavior. We are thus able to combine the high-resolution chemical detail of all-atom simulations and large-scale simulation capabilities of field-theoretic simulations in a systematic framework, enabling the de-novo in-silico exploration of formulation phase behavior. We demonstrate this approach on model formulations with surfactants like sodium dodecyl sulfate, exploring micellization and microphase behavior.

*Funded by BASF California Research Alliance