Systematic Design of Porous Heterogeneous Hierarchical Materials and Structures to Optimize Reactive Transport Processes

多孔异质分层材料和结构的系统设计以优化反应传输过程

• 批准号: 1727316
• 负责人: Emily Ryan
• 金额: $ 58.7万
• 依托单位: Trustees of Boston University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1727316&HistoricalAwards=false
• 关键词: Systematic; Design; Porous; Heterogeneous; Hierarchical

Many of today's high performance materials are required to perform multiple functions to be most effective for a variety of reactive transport applications such as catalysts for fuel upgrading, adsorbents for carbon dioxide capture, electrodes for batteries, membranes for water treatment or anti-bacterial agents for biomedical applications. The required material systems are often combinations of different materials (heterogeneous) placed at specific locations throughout the system (hierarchical) with controlled pores, channels and active particles. Traditionally such a material is designed for a primary function, such as transport efficiency, with only secondary consideration of other properties such as density or strength. By coupling rigorous computational and experimental methods, a new design approach will be developed that considers both the material properties along with fabrication and structural aspects allowing for the comprehensive tailoring of properties for the materials system for a specific application. The design framework developed in this project is not specific for one material so will have far reaching applications for many complex materials systems for use in biomedical applications to energy systems.To enable a paradigm shift in the design of porous heterogeneous hierarchical materials for reactive transport processes, the PIs have developed an integrated computational and experimental approach. The materials comprise an organic and/or inorganic scaffold designed with multiple levels and distributions of porosities, tortuosities and particle sizes, which are decorated with active sites, often nanoscale inorganic compounds, that can be incorporated during or after "construction" of the scaffold. The PIs will employ materials informatics for the development and analysis of property-structure relationships for materials identification of appropriate scaffold and active site materials. As a fundamental shift from the typical design process, they will also consider the design of the structure of the materials system. A novel design of experiments (DOE) based methodology will be used to optimize the porous materials architecture and active site distribution by integrating computational fluid dynamics studies on the porous reactive transport through the projected material systems. As an integral part of this design methodology, the PIs will develop a DOE approach to the fabrication of porous heterogeneous hierarchical materials that is computationally optimal in terms of design while still being physically manufacturable. This computational design framework will be experimentally validated using renewable fuel upgrading as a sample application, beginning with methane reforming, then with heterogeneous biomass pyrolysis biofuels.

许多当今的高性能材料需要执行多种功能，以最有效地用于各种反应性传输应用，例如用于燃料升级的催化剂、用于二氧化碳捕获的吸附剂、用于电池的电极、用于水处理的膜或用于生物医学应用的抗菌剂。所需的材料系统通常是放置在整个系统（分层）特定位置的不同材料（异质）的组合，具有受控的孔，通道和活性颗粒。传统上，这种材料被设计用于主要功能，例如传输效率，而仅次要考虑其他性能，例如密度或强度。通过耦合严格的计算和实验方法，将开发一种新的设计方法，该方法考虑材料性能沿着制造和结构方面，允许针对特定应用对材料系统的性能进行全面定制。在这个项目中开发的设计框架是不是特定的一种材料，因此将有深远的应用，许多复杂的材料系统，用于生物医学应用的能源system.To使反应性运输过程中的多孔异质分层材料的设计范式转变，PI开发了一个综合的计算和实验方法。所述材料包括设计有多孔性、弯曲性和粒度的多个水平和分布的有机和/或无机支架，其用活性位点（通常是纳米级无机化合物）装饰，所述活性位点可以在支架的“构建”期间或之后掺入。PI将采用材料信息学开发和分析性能-结构关系，以识别适当的支架和活性部位材料。作为典型设计过程的根本转变，他们还将考虑材料系统结构的设计。一种新的实验设计（DOE）为基础的方法将被用来优化多孔材料的结构和活性位点分布，通过整合计算流体动力学研究多孔反应传输通过投影材料系统。作为这种设计方法的一个组成部分，PI将开发一种DOE方法来制造多孔异质分层材料，这种材料在设计方面是计算最优的，同时仍然是物理可制造的。这种计算设计框架将使用可再生燃料升级作为示例应用程序进行实验验证，首先是甲烷重整，然后是非均质生物质热解生物燃料。

项目成果

Multi-scale computational frameworks for hierachical porous material design

分层多孔材料设计的多尺度计算框架

• 发表时间: 2018
• 期刊: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
• 作者: Roshandelpoor, A;Vakili, P;Goldfarb, J;Ryan, E
• 通讯作者: Ryan, E

Interfacial studies on the effects of patterned anodes for guided lithium deposition in lithium metal batteries

图案化阳极对锂金属电池引导锂沉积影响的界面研究

• DOI: 10.1063/5.0073358
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Morey, Madison;Loftus, John;Cannon, Andrew;Ryan, Emily
• 通讯作者: Ryan, Emily

Capturing the effects of particle heterogeneity on adsorption in a fixed bed

捕捉颗粒异质性对固定床吸附的影响

• DOI: 10.1002/aic.17618
• 发表时间: 2022
• 期刊: AIChE Journal
• 影响因子: 3.7
• 作者: Pollard, Zoe A.;Cannon, Andrew;Ryan, Emily M.;Goldfarb, Jillian L.
• 通讯作者: Goldfarb, Jillian L.

Mesoscale modeling in electrochemical devices—A critical perspective

• DOI: 10.1016/j.pecs.2018.11.002
• 发表时间: 2019-03
• 期刊: Progress in Energy and Combustion Science
• 影响因子: 29.5
• 作者: E. Ryan;P. Mukherjee

Designing heterogeneous hierarchical material systems: a holistic approach to structural and materials design

设计异质分层材料系统：结构和材料设计的整体方法

• DOI: 10.1557/mrc.2019.60
• 发表时间: 2019
• 期刊: MRS Communications
• 影响因子: 1.9
• 作者: Ryan, Emily;Pollard, Zoe A.;Ha, Quang-Thinh;Roshandelpoor, Athar;Vakili, Pirooz;Goldfarb, Jillian L.
• 通讯作者: Goldfarb, Jillian L.