The nSoft Autonomous Formulation Laboratory: X-Ray and Neutron Scattering for Industrial Formulation Discovery*

While scattering methods (SAXS, SANS, WAXS) are workhorse techniques for characterizing model macromolecular formulations, they have not been widely used to characterize real products, largely because the large number of components (10-100) often precludes rational mapping between component fractions, structure, and product stability.  Multimodal characterization and machine learning (ML) tools promise to greatly reduce the expense of exploring the stability boundaries of a particular, desirable phase in highly multicomponent products.  Here we describe the development of the Autonomous Formulation Laboratory, a highly adaptable platform capable of autonomously synthesizing and characterizing liquid mixtures with varying composition and chemistry using x-ray and neutron scattering in addition to a suite of secondary measurements such as optical imaging, UV-vis-NIR and capillary rheometry. We will demonstrate the application of the platform to systems ranging from model block copolymer formulations to industrial systems from personal care, biopharmaceutical, and alternative energy partner companies.  Future directions in algorithms and instrumentation to study the far-from-equilibrium self-assembly processes that underlie many real products will also be discussed.