Experimentally Validated Numerical Models of Nanomaterials

项目摘要：(A)目标：(I)开发和测试一个真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、儿童和老年人典型呼吸系统中的传输和沉积。(2)根据经过验证的计算机模拟结果，建立经过验证的、易于使用的纳米材料沉积关联式。(3)纳米材料吸收和传输的产生导致基于生理的药代动力学(PBPK)建模工作所需的组织。(B)方法：提出了一种双重数值多物理方法，以获得有用的纳米材料沉积结果，其中考虑了工人、儿童和老年人的呼吸系统复制品。瞬时3-D计算机模拟：(I)上呼吸道的真实结构，(Ii)具有可变的多三重分叉单元的鼻/口呼吸道，包括代表整个呼吸系统的肺泡状导管。任务(I)的模拟结果将与实验数据集彻底验证，而任务(II)的方法结果将与任务(I)的结果进行比较，并用于生成易于使用的吸入性纳米颗粒沉积的代数“肺模型”。(C)结果：预期会有新的基础和应用研究成果。作为NSF使命的一部分，它们促进了对纳米材料在人类呼吸系统中命运的理解，而应用成果有助于EPA保护人类健康的使命和能源部探索能源部门生产的吸入性纳米材料潜在有害影响的使命。具体地说，(A)固体纳米材料、吸入空气和液体粘液层的三相流动；(B)棒状纳米材料的传输和沉积；(C)气流和支气管壁/肺泡壁的流体-结构相互作用；以及(D)组织对纳米材料的摄取是拟议项目以前从未涉及的基本进展。应用研究成果包括预测三个易感人群中吸入性纳米材料沉积的实际实验验证工具，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、风险评估、健康影响。

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.