PFI (MCA): Integrating Computational Chemistry with Machine Learning to Engineer Carbonaceous Adsorbents for Volatile Organics

这一创新伙伴关系(职业生涯中期推进)(PFI(MCA))提案的更广泛影响是同时改善空气质量和基础设施的耐用性。这项研究的动机是最近对沥青路面地区(如道路、屋顶、桥面等)在使用期间挥发性有机化合物和臭氧前体排放的洞察。该项目将设计生物垃圾中的功能化碳，以消除从人行道上排放的臭氧前体。功能化碳将通过食物垃圾和藻类生物质的联合原料进行热化学转化来制造。计算模拟、机器学习、优化和实验室实验将结合在一起，以确定控制已知气体吸附到功能化碳中的潜在机制。这种功能化的碳将被引入沥青复合材料中，以增加化合物的保留率，否则会释放到周围的大气中。这项研究提出了一种新的愿景，即户外建筑元素可以为环境健康做出积极贡献。拟议的干预措施旨在通过保留原本离开沥青进入空气中的化合物，同时提高室外建筑构件的耐久性和周围空气的质量，其中一些化合物作为臭氧前体，对空气质量和人类健康结果产生负面影响。该项目吸引少数族裔研究生参与教育、外展活动和前沿跨学科研究。这项建议旨在促进两种废物(藻类生物燃料和食物垃圾)的使用，以解决臭氧问题，同时促进碳封存和延长遭受强烈紫外线照射的户外建筑的使用寿命。该项目将结合计算建模和数据分析来设计和合成具有所需保留特性的功能化碳，以供精选沥青化合物使用。已有文献证明，老化伴随着沥青中烷烃和芳香族化合物的损失，因此通过功能化碳保留后者不仅可以改善空气质量，还可以延缓沥青复合材料的老化，特别是用于户外建筑的沥青复合材料，根据其位置的不同，这些材料受到不同程度的紫外线照射。这一建议可能会显著节约资源，同时促进生物质量价值链内的经济增长，在这个价值链中，来自藻类生物燃料和食物的废物被转化为增值产品。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

The broader impact of this Partnerships for Innovation (Mid-Career Advancement) (PFI (MCA)) proposal is to simultaneously improve air quality and infrastructure durability. The research is motivated by recent insights on emissions of volatile organic compounds and ozone precursors during the lifetime of asphalt-surfaced areas (e.g., roads, roofs bridge decks, etc.). This project will engineer functionalized carbon from biowaste to remove ozone precursors emitted from pavements. The functionalized carbon will be made via thermochemical conversion of a combined feedstock of food waste and algal biomass. Computational simulations, machine learning, optimization, and laboratory experiments will be combined to determine the underlying mechanisms controlling adsorption of known gases into functionalized carbon. This functionalized carbon will be introduced to bituminous composites to increase the retention of compounds that would otherwise be released to the surrounding atmosphere. The study presents a new vision where outdoor construction elements can positively contribute to environmental health. The proposed intervention is designed to simultaneously enhance the durability of outdoor construction elements and the quality of surrounding air by retaining compounds that otherwise leave bitumen and enter the air, with some serving as ozone precursors, negatively impacting air quality and human health outcomes. The project involving minority graduate students in education, outreach activities, and cutting-edge interdisciplinary research. This proposal seeks to promote the use of two waste streams (algal biofuels and food waste) to address ozone concerns while contributing to carbon sequestration and extending the service life of outdoor construction undergoing intense ultraviolet (UV) light exposure. This project will integrate computational modeling and data analytics for the design and synthesis of functionalized carbon with desirable retention characteristics for select bitumen compounds. It has been documented that aging is accompanied by the loss of alkane and aromatic compounds in bitumen, so retention of the latter compounds via functionalized carbon is expected to not only improve air quality but also delay the aging of bituminous composites, especially those used in outdoor construction that are subjected to various degrees of UV exposure, depending on their location. This proposal may result in significant resource conservation while promoting economic growth within a bio-mass value chain where waste from algal biofuel and food is converted into value-added products.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.