Transport and Interfacial Phenomena in Boron Nitride Nanotubes

氮化硼纳米管中的传输和界面现象

• 批准号: 0852657
• 负责人: Narayana Aluru
• 金额: $ 30万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0852657&HistoricalAwards=false
• 关键词: Transport; Interfacial; Phenomena; Boron; Nitride

0852657N. R. Aluru Transport and interfacial phenomena of water and electrolytes in nanopores have gained attention over the last decade due to their promise in substantially improving the performance and efficiency of many applications such as biological/chemical systems, water purification systems, and fuel cell devices. Carbon nanotubes (CNT) physical and chemical properties have been investigated for a number of these applications. Boron nitride nanotubes (BNNTs) possess many of the superior properties of CNTs such as a high Young's modulus and thermal conductivity, but unlike CNTs, BNNTs exhibit high resistance to oxidation, and a wide band-gap regardless of its chirality. These exciting properties allow BNNTs to act as complementary materials to CNTs or even replace the CNTs for many applications. The goal of this research is to perform extensive computational studies on transport and interfacial properties of water and ions through BNNTs to not only establish the fundamentals of nanofluidics in BNNTs but also to enable development of various applications using BNNTs. The primary objectives of this proposed research are to (i) perform quantum-mechanical calculations to compute partial charges of various atoms in bare and functionalized BNNTs, (ii) perform molecular dynamics simulations to compute structure, dynamics and transport properties of water and ions in bare and functionalized BNNTs, (iii) perform continuum and hierarchical multiscale calculations to compute macroscopic properties (such as current versus voltage, flow rate versus pressure) in BNNTs, and (iv) explore various applications in energy, sensing and separation. The research fundamentals and techniques developed as part of this project will be incorporated into a graduate level course on computational modeling of MEMS and NEMS offered by the PI. Recruitment of women and minority graduate students, recruitment of undergraduate students for REU projects, incorporation of project results into summer schools offered at UIUC are other planned activities.

0852657N。纳米孔中水和电解质的Aluru R. Aluru运输和界面现象在过去十年中引起了人们的注意，因为它们可以实质上提高许多应用的性能和效率，例如生物/化学系统，净纯化系统和燃料电池设备。已经研究了许多这些应用的碳纳米管（CNT）物理和化学特性。硝酸硼纳米管（BNNT）具有CNT的许多优质特性，例如高Young的模量和导热性，但是与CNT不同，BNNT具有较高的氧化能力，无论其手性如何。这些令人兴奋的特性使BNNT可以充当CNT的补充材料，甚至可以为许多应用代替CNT。这项研究的目的是对通过BNNT进行水和离子的运输和界面特性进行广泛的计算研究，不仅可以在BNNT中建立纳米流通物的基本面，而且还可以使用BNNT来开发各种应用。这项拟议的研究的主要目标是（i）执行量子力学计算以计算裸露和功能化的BNNT中各种原子的部分电荷，（ii）执行分子动力学模拟以计算水结构，动力学和动力学和离子在水中的水和离子的传输性能裸露和功能化的BNNT（III）执行连续和分层的多尺度计算，以计算BNNT中的宏观特性（例如电流与电压，流速与压力），以及（iv）探索各种在能量，传感和分离中的应用。作为该项目的一部分开发的研究基本原理和技术将纳入PI提供的MEM和NEM计算模型的研究生级课程中。其他计划的活动是招募妇女和少数族裔研究生，招募REU项目的本科生招募REU项目，将项目成果纳入UIUC提供的暑期学校。