Transport and Interfacial Phenomena in Boron Nitride Nanotubes

0852657 n。水和电解质在纳米孔中的传输和界面现象在过去十年中引起了人们的关注，因为它们有望大大提高生物/化学系统、水净化系统和燃料电池设备等许多应用的性能和效率。碳纳米管（CNT）的物理和化学性质已经研究了许多这些应用。氮化硼纳米管（BNNTs）具有碳纳米管的许多优良性质，如高杨氏模量和导热性，但与碳纳米管不同的是，BNNTs具有高抗氧化性和宽带隙，而不考虑其手性。这些令人兴奋的特性使得bnnt可以作为碳纳米管的补充材料，甚至在许多应用中取代碳纳米管。本研究的目标是对bnnt中水和离子的输运和界面特性进行广泛的计算研究，不仅建立bnnt中纳米流体的基础，而且能够开发使用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bnnt和功能化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bnnt和功能化bnnt中水和离子的结构、动力学和输运性质；（iii）进行连续体和分层多尺度计算，以计算bnnt的宏观性质（如电流与电压、流速与压力）。（四）探索在能源、传感和分离方面的各种应用。作为该项目一部分的研究基础和技术将被纳入PI提供的MEMS和NEMS计算建模研究生课程。招收女性和少数民族研究生，招收REU项目的本科生，将项目成果纳入UIUC提供的暑期学校是其他计划中的活动。

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.