Transport and Interfacial Phenomena in Boron Nitride Nanotubes

0852657N。R.在过去的十年中，水和电解质在纳米孔中的Aluru传输和界面现象已经引起了人们的关注，因为它们有望大幅提高许多应用的性能和效率，例如生物/化学系统，水净化系统和燃料电池设备。碳纳米管（CNT）的物理和化学性质已经被研究用于许多这些应用。氮化硼纳米管（BNNT）具有CNT的许多上级性质，例如高杨氏模量和热导率，但与CNT不同，BNNT表现出高抗氧化性和宽带隙，而不管其手性如何。这些令人兴奋的特性使BNNT可以作为CNT的补充材料，甚至在许多应用中取代CNT。这项研究的目标是通过BNNT对水和离子的传输和界面性质进行广泛的计算研究，不仅建立BNNT中纳米流体的基础，而且还能够开发使用BNNT的各种应用。本研究的主要目标是（i）进行量子力学计算以计算裸和官能化BNNT中各种原子的部分电荷，（ii）进行分子动力学模拟以计算裸和官能化BNNT中水和离子的结构、动力学和输运性质，（iii）进行连续和分级多尺度计算以计算宏观性质（如电流与电压，流量与压力）在BNNT，和（iv）探索各种应用在能源，传感和分离。作为该项目的一部分，研究基础和技术开发将被纳入PI提供的MEMS和NEMS计算建模的研究生课程。计划开展的其他活动包括：招收女研究生和少数民族研究生，招收本科生参加REU项目，将项目成果纳入UIUC提供的暑期学校。

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.