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

多芳烃（PAHs）是由多个芳香环组成的有机化合物。多环芳烃在自然界中是丰富的，更好地了解它们在有机溶剂混合物中的关联对于各种工程应用非常重要，包括有机光伏发电的制造和石油工业中的污染预防。尽管多环芳烃在工业中被广泛使用，但人们对它们是如何与自身或其他有机分子结合的知之甚少。这项由美国首席研究员和英国研究小组提出的合作研究将使用实验和分子模拟来研究多环芳烃的聚集，并确定控制多环芳烃在有机溶剂中自组装的最佳方法。促进或抑制多环芳烃的结合是通过使用启发式或试错法来改变溶剂或添加剂来完成的。本研究旨在确定杂原子官能团（含N、O和S）在多环芳烃自缔合和多环芳烃溶剂化结构中的作用。为了完成这项任务，将采用自下而上和自上而下的趋同方法。在自下而上的方法中，简单溶剂体系的分子间结构将使用中子衍射和分子精化来测量。实验中得到的一致的分子间结构将用于分子模拟。在自上而下的方法中，将利用原油的复杂性来进行与自结合相关的分子特征的大规模研究。合作研究团队结合了中子和x射线散射、原子和粗粒模拟以及碳氢化合物自关联测量方面的专业知识。小组可以使用最上面的散射设备。教育和推广计划旨在让本科生和K-12学生了解计算机模拟和化学结构在分子行为中的作用。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.