(162g) Molecular-Scale Experimental and Simulation Synergy to Improve Property Predictions

Experimental validation and support of simulation predictions is not a new scientific pursuit. Collaboration between multidisciplinary teams can produce robust conclusions where vast detailed is provided by models that are strengthened by the experimental backing. Even early applications of classical molecular simulations were benchmarked to experimental data. For example, hard sphere radii can be estimated from liquid structure factors measured directly from scattering experiments, or transferrable forcefields can be tuned to match experimental property measurements (e.g., density, phase equilibria). However, the limits of these approaches should be carefully considered, and overreliance on the accuracy of a simulation developed to model one property should be scrutinized when applied to predict others. In this talk, we will discuss recent experimental and simulation comparisons of the local molecular and nanoscale structure of hydrocarbon systems. Recent construction of neutron scattering equipment designed to measure disordered liquid molecular systems, and accompanying detailed analysis approaches, have opened the opportunity to estimate fully three-dimensional fluid structures. A standard methodology to use these measurements to improve the accuracy of self-assembly predictions has not been developed but serves as potential opportunity. Further the transferability of any such approach to other properties remains uninvestigated.