Collaborative Research: CDI-Type II: Cyber-Enabled Design of Functional Nanomaterials

合作研究：CDI-Type II：功能纳米材料的网络设计

• 批准号: 1028374
• 负责人: Peter Cummings
• 金额: $ 123万
• 依托单位: Vanderbilt University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2016-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1028374&HistoricalAwards=false
• 关键词: Collaborative; Research; CDI; Type; II

1028374CummingsNovel hybrid materials result when nanoparticles are dispersed in a matrix. How the nanoparticles are arranged in the matrix critically affects the properties and the performance of the resulting hybrid materials. Most current work in this field is in a "discovery" mode: one starts with a given nanoparticle building block (NBB), and then uses theory/simulation to model the processing steps to create the NBB assemblies and compute their properties. While this discovery mode is useful for understanding experimental results a-posteriori, the real interest is in a-priori designing NBB that can assemble into functional structures with pre-determined properties. The structures may develop under "equilibrium" or may be frozen in structures that can be tuned through the use of appropriate processing, e.g., through the application of strong flow fields such as in an extruder. Currently, this "reverse" or design goal is only achieved in a trial-and-error manner. Intellectual MeritThis project has two overarching themes: First, a cyber-infrastructure will be developed to realize the goal of a-priori NBB design. A crucial difficulty in this context is that such a design process requires expertise in both materials science and scientific computing/software engineering, e.g., to properly model the NBBs, integrate various pieces of software, and parallelize critical components to run on specialized computer architectures, such as graphical processing units (GPUs). Such broad-based capabilities are out of reach of most current practitioners. To circumvent this difficulty, the second interrelated goal of this work is to develop model-integrated computing (MIC) based tools, so that the computational design of materials can be decoupled from the design and implementation of simulation-based experiments. The project is a high-risk, high-reward endeavor because it attempts to abstract the deep human expertise currently required for the development of such simulation-based experiments. Broader ImpactThe research effort will enrich and complement innovative educational and outreach activities. In particular, an annual Computational "cyber camp" will be conducted, in which all students (undergraduates and graduates), post-docs and faculty funded by this grant, and external collaborators will participate. Partnerships with HBCU institutions will allow for recruiting minority REU students, who can spend time at the cyber camp, with the ultimate goal of recruitment and retention.

[283774] cummings纳米颗粒分散在基质中，产生了新的杂化材料。纳米颗粒在基体中的排列方式对杂化材料的性质和性能有重要影响。目前该领域的大部分工作都处于“发现”模式：从给定的纳米粒子构建块（NBB）开始，然后使用理论/模拟来模拟加工步骤，以创建NBB组件并计算其属性。虽然这种发现模式有助于事后理解实验结果，但真正的兴趣在于先验地设计可以组装成具有预先确定属性的功能结构的NBB。结构可以在“平衡”状态下发展，也可以冻结在结构中，这些结构可以通过使用适当的处理来调整，例如，通过在挤出机中应用强流场。目前，这种“逆向”或设计目标只能通过试错的方式来实现。该项目有两个总体主题：首先，将开发网络基础设施，以实现先验NBB设计的目标。在这种情况下，一个关键的困难是，这样的设计过程需要材料科学和科学计算/软件工程方面的专业知识，例如，正确地模拟nbb，集成各种软件，并并行化关键组件以运行在专门的计算机架构上，如图形处理单元（gpu）。这种基础广泛的能力是目前大多数实践者所无法企及的。为了克服这一困难，本工作的第二个相关目标是开发基于模型集成计算（MIC）的工具，以便材料的计算设计可以与基于模拟的实验的设计和实现解耦。该项目是一项高风险、高回报的努力，因为它试图抽象目前开发此类基于模拟的实验所需的深厚的人类专业知识。更广泛的影响研究工作将丰富和补充创新的教育和推广活动。特别是，每年将举办一次计算“网络训练营”，所有学生（本科生和研究生）、博士后和教师以及外部合作者都将参加。与HBCU院校的合作将允许招收少数族裔REU学生，他们可以在网络营地度过时间，最终目标是招募和留住学生。

项目成果

Influence of Single-Stranded DNA Coatings on the Interaction between Graphene Nanoflakes and Lipid Bilayers

• DOI: 10.1021/acs.jpcb.9b04042
• 发表时间: 2019-09-12
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY B
• 影响因子: 3.3
• 作者: Moore, Timothy C.;Yan, Alexander H.;McCabe, Clare
• 通讯作者: McCabe, Clare