(203d) Towards Linking Engineering Workflows: Phase Behavior, Self-Assembly, and Fluctuations from Thermodynamic Perturbation Theory and Molecular Simulation

A goal of our research program has been to link engineering workflows with molecular theory across scales for bulk fluid properties and phase behavior, interfacial properties, and prediction of self-assembly. The vision is to have models and transferable model parameters that scale across these systems, allowing the user to move seamlessly from engineering models for bulk fluid phase behavior to mesoscale models of self-assembly and finally to molecular simulation, matching the level of model complexity to the system and properties of interest. We base the approach on rigorous statistical mechanics based theory for these systems that has been validated versus molecular simulation. An advantage of this approach is that the theories are predictive with known approximations and limitations.

In this talk, we will provide an overview of recent advances and applications from our research group. Our recent research has moved in two directions: firstly, simplifying our molecular theories to provide accurate statistical mechanics based engineering models with known approximations. At the same time, we have discovered unrecognized approximations in current engineering models. In a second direction, we have extended molecular theory by incorporating new degrees of realism, such as diblock and triblock surfactants / copolymers and patchy colloids, enabling calculations of self-assembly in ever more complex systems. Other directions and advances in our research program will be highlighted.