Experimentally Validated Numerical Models of Nanomaterials

CBET-0834054 Kleinstreuer项目摘要：（a）目标：（i）开发和测试一个现实和准确的计算机模拟模型，用于预测工程纳米材料在工人、儿童和老年人代表性呼吸系统中的运输和沉积。(ii)基于经验证的计算机建模结果，构建经验证的、易于使用的纳米材料沉积相关性。(iii)纳米材料吸收和转运的产生导致基于生理学的药代动力学（PBPK）建模工作所需的组织。(b)方法：一个双数值多物理方法获得有用的纳米材料沉积的结果，提出了考虑呼吸系统的工人，儿童和老年人的副本。瞬态3-D计算机模拟：（i）上呼吸道的真实配置，和（ii）具有可变多-三分叉单元的鼻/口气道，包括代表整个呼吸系统的肺泡管。任务（i）的模拟结果将用实验数据集进行彻底验证，而任务（ii）的方法的结果将与（i）的结果进行比较，并用于生成用于吸入纳米颗粒沉积的易于使用的代数“肺模型”。(c)结果：期待新的基础和应用研究成果。作为NSF使命的一部分，他们促进了对人类呼吸系统中纳米材料命运的理解，而应用结果有助于EPA保护人类健康的使命和DOE探索能源部门产生的吸入纳米材料的潜在有害影响的使命。具体而言，子模型开发：（a）固体纳米材料、吸入空气和液体粘液层的三相流;（B）棒状纳米材料运输和沉积;（c）气流和支气管/肺泡壁的流体-结构相互作用;（d）纳米材料的组织吸收是在拟议项目背景下从未解决过的基本进展。应用研究结果包括用于预测三个易感人群中吸入纳米材料沉积的现实实验验证工具以及易于使用的沉积相关性。补充关键词：数学模型，环境污染空气，超细颗粒物，易感人群，风险评价，健康效应。

CBET-0834054KleinstreuerProject Summary: (a) Objectives: (i) Development and testing of a realistic and accurate computer simulation model for the prediction of engineered nanomaterial transport and deposition in representative respiratory systems of workers, children and seniors. (ii) Construction of validated, easy-to-use correlations of nanomaterial deposition, based on the validated computer modeling results. (iii) Generation of nanomaterial absorption and transport results in tissue needed for physiologically-based pharmacokinetics (PBPK) modeling efforts. (b) Approach: A dual numerical multiphysics approach for obtaining useful nanomaterial deposition results is proposed, considering respiratory system replicas of workers, children and seniors. Transient 3-D computer simulations of: (i) realistic configurations of the upper respiratory tract, and (ii) nasal/oral airways with variable multi-triple bifurcation units, including alveolated ducts, representing the entire respiratory system. Simulation results from task (i) will be thoroughly validated with experimental data sets, while results from approach for task (ii) will be compared to results from (i) and employed to generate an easy-to-use algebraic "lung model" for inhaled nanoparticle deposition. (c) Results: Novel fundamental and applied research results are anticipated. As part of NSF's mission, they foster the understanding of the fate of nanomaterial in human respiratory systems, while the applied results aid in EPA's mission to protect human health and DOE's mission to explore the potentially harmful impact of inhaled nanomaterials produced in the energy sector. Specifically, submodel developments for: (a) three-phase flow of solid nanomaterial, inhaled air, and liquid mucus layer; (b) rod-like nanomaterial transport and deposition; (c) fluid-structure interactions of airflow and bronchial/alveolar-walls; and (d) tissue-uptake of nanomaterial are basic advancements never addressed before in the context of the proposed project. The applied research results include realistic experimentally validated tools for predicting inhaled nanomaterial depositions in three susceptible population groups as well as easy-to-use deposition correlations. Supplemental Keywords: mathematical modeling, ambient polluted air, ultrafine particulate matter, susceptible population groups, risk assessment, health effects.