CAREER: Building Chemical Synthesis Networks for Life Cycle Hazard Modeling

1454414(埃克尔曼)。工业化学品是现代社会和技术几乎每一个方面的基础，但也对环境和公众健康构成潜在危害。关于化学品生产和运输的直接和间接影响的可靠数据，对于可靠地评估产品和政策的可持续性至关重要。目前的做法受到通用经验数据的影响，缺乏经过统计验证的评估工具，以及在跟踪化学品危险方面与标准行业和政府做法的整合较差。这项研究将使下一代化学品生命周期评估(LCA)成为可能，同时提供教育经验，激励下一代跨学科的化学和环境科学家。通过精心组织的项目任务，这项工作将(1)创建用于环境分析和数据生成的化学合成网络，(2)将绿色化学原则整合到LCA的新计算结构中，以及(3)应用LCA的网络结构，为国家评估关键的水和废水基础设施的化学品供应链弹性和脆弱性提供信息。相关的综合教育和推广计划将提供尖端研究机会、新课程、在线教育材料和演示。视频模块将把学员与我们的化学基础设施的实体物流联系起来，在传统化学教学与化学和环境工程之间架起一座桥梁。项目研究将整合到PI的教学中，而新课程将包括与研究对象相关的小组项目。拟议的研究将创建一个基于科学的、空间的和动态的建模平台，以实现下一代化学品的可持续性评估。数百种化学品的高质量库存数据和数千种化学品的有效评估工具将构成全球模型界的开放工具包。机械化过程模型将为生命周期评价提供前所未有的精确度，同时仍然保持上游到资源开采的能量和物质流动的保守网络结构。新的算法和指标将把绿色化学的固有危险方法与生命周期评价的系统方法结合起来。研究活动将利用东北和桑迪亚国家实验室现有的计算和建模设施。预计这些研究任务将提高为公共和私人决策评估化学技术的建模和评估能力。数据、模型和结果将被广泛传播和结构化，以实现与现有建模平台的互操作性。综合研究和教育计划将直接吸引当地学生、教师和公众参与，潜在地影响数以千计的学生和公民。该项目将通过从高中(青年学者、升级班计划)、大学(REU)和科学教师(RET)代表性不足的群体中招聘和指导学生研究人员，扩大对科学和工程的参与。教育和外展活动的设计、交付和评估将利用东北非常成功的STEM教育中心、工程研究生院和通过研究进行教学和学习中心的现有能力和专业知识，并将以PI在K-12科学指导、教师培训和在线教育方面的经验为基础。

1454414 (Eckelman). Industrial chemicals are fundamental to nearly every aspect of modern society and technology but also present potential hazards to the environment and public health. Robust data on both direct and indirect impacts from chemical production and transport are essential for reliable sustainability assessment of products and policies. Current practices suffer from generic empirical data, lack of statistically validated estimation tools, and poor integration with standard industry and government practices in tracking chemical hazards. This research will enable the next generation of chemicals life cycle assessment (LCA) while providing educational experiences to inspire the next generation of interdisciplinary chemical and environmental scientists. Through carefully structured project tasks, this effort will (1) Create a chemical synthesis network for environmental analysis and data generation, (2) Integrate green chemistry principles into a new computational structure for LCA, and (3) Apply LCA's network structure to inform national assessments of chemical supply chain resilience and vulnerability of critical water and wastewater infrastructure. The associated integrated education and outreach program will provide cutting-edge research opportunities, new courses, online educational materials, and demonstrations. Video modules will connect participants to the physical logistics of our chemical infrastructure, providing a bridge between traditional chemistry instruction and chemical and environmental engineering. Project research will be integrated into the PI's teaching, while new courses will include group projects relevant to research objectives.The proposed research will create a science-based, spatial, and dynamic modeling platform to enable next-generation sustainability assessment of chemicals. High-quality inventory data for hundreds of chemicals and validated estimation tools for thousands more will constitute an open toolkit for the global modeling community. Mechanistic process models will offer unprecedented accuracy in modeling chemical unit processes for LCA while still maintaining a conserved, network structure of energy and material flows upstream to resource extraction. New algorithms and metrics will integrate the inherent hazard approach of green chemistry with the systems approach of LCA. Research activities will leverage existing computational and modeling facilities at Northeastern and Sandia National Laboratory. The research tasks are anticipated to advance modeling and assessment capabilities in evaluating chemical technologies for public and private decision-making. Data, models, and results will be disseminated widely and structured to enable interoperability with existing modeling platforms. The integrated research and education plan will directly engage local students, teachers, and the public, potentially affecting thousands of students and citizens. The project will broaden participation in science and engineering by recruiting and mentoring student researchers from under-represented groups for high school (Young Scholars, Step-Up Programs), college (REU), and science teachers (RET). Design, delivery, and assessment of education and outreach activities will leverage existing capabilities and expertise from Northeastern's highly successful Center for STEM Education, the Graduate School of Engineering, and the Center for Teaching and Learning through Research and will build on the PI's experience in K-12 science instruction, teacher training, and online education.