EPSRC-CBET: Molecular Engineering of Inhibitors to Self-Assembly: Fundamental structure informing in silico design

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Polyaromatic hydrocarbons (PAHs) are organic compounds composed of multiple aromatic rings. PAHs are abundant in nature, and better understanding of their association in mixtures of organic solvents is important for a diverse range of engineering applications, including the fabrication of organic photovoltaics and the prevention of fouling in the petroleum industry. Even though PAHs are widely used in industry, little is known about how they associate with themselves or with other organic molecules. The proposed collaborative research between the US-based principal investigator and a UK team will use experiments and molecular simulations to study the aggregation of PAHs and identify the best ways to control self-assembly of PAHs in organic solvents. Promoting or inhibiting PAH association is accomplished by varying solvents or additives using heuristics or trial and error approaches. The proposed research aims to determine the role of heteroatomic functional groups (N, O, and S containing) on the self-association of PAHs and the solvated structure of PAHs. To accomplish this task, convergent bottom-up and top-down approaches will be pursued. In the bottom-up approach the intermolecular structure of simple solvent systems will be measured using neutron diffraction and molecular refinement. The experimentally consistent intermolecular structures obtained will be used to inform molecular simulations. In the top-down approach, the complexity of crude oil will be exploited to perform a large-scale investigation of the molecular features correlated with self-association. The collaborative research team combines expertise in neutron and X-ray scattering, atomistic and coarse grain simulation, and self-association measurements of hydrocarbons. The team has access to top of the line scattering facilities. The education and outreach plan aims to expose undergraduate and K-12 students to computer simulations and the role of chemical structure on molecular behaviors.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.