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

PFI (MCA)：将计算化学与机器学习相结合，设计用于挥发性有机物的碳质吸附剂

• 批准号: 2121160
• 负责人: Elham Fini
• 金额: $ 47.38万
• 依托单位: Arizona State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-04-01 至 2025-03-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2121160&HistoricalAwards=false
• 关键词: PFI; MCA; Integrating; Computational; Chemistry

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.

这一创新伙伴关系（中期职业发展）（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久性。这项研究的动机是最近对沥青表面区域（例如，道路、屋顶、桥面等）。该项目将从生物废弃物中提取功能化碳，以去除人行道排放的臭氧前体。功能化碳将通过食物垃圾和藻类生物质的组合原料的热化学转化来制造。计算模拟、机器学习、优化和实验室实验将结合起来，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到沥青复合材料中，以增加化合物的保留，否则这些化合物将被释放到周围大气中。这项研究提出了一个新的愿景，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否则会离开沥青并进入空气的化合物，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产生负面影响。该项目涉及少数民族研究生的教育，推广活动，和尖端的跨学科研究。该提案旨在促进使用两种废物流（藻类生物燃料和食物废物），以解决臭氧问题，同时促进碳固存，并延长遭受强紫外线照射的户外建筑物的使用寿命。该项目将整合计算建模和数据分析，用于设计和合成具有选定沥青化合物所需保留特性的功能化碳。据记载，老化伴随着沥青中烷烃和芳族化合物的损失，因此通过官能化碳保留后一种化合物预计不仅可以改善空气质量，而且还可以延迟沥青复合材料的老化，特别是那些用于户外建筑的沥青复合材料，这些沥青复合材料根据其位置受到不同程度的紫外线照射。这一建议可能会导致显著的资源保护，同时促进生物质价值链中的经济增长，其中藻类生物燃料和食品的废物转化为增值产品。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。