Transport and Interfacial Phenomena in Boron Nitride Nanotubes

0852657N。 R. Aluru 纳米孔中水和电解质的传输和界面现象在过去十年中引起了人们的关注，因为它们有望大幅提高生物/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) 的物理和化学特性已针对许多此类应用进行了研究。氮化硼纳米管 (BNNT) 具有 CNT 的许多优越性能，例如高杨氏模量和导热率，但与 CNT 不同的是，无论其手性如何，BNNT 都表现出高抗氧化性和宽带隙。这些令人兴奋的特性使 BNNT 能够作为 CNT 的补充材料，甚至在许多应用中取代 CNT。这项研究的目标是对水和离子通过 BNNT 的传输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，而且还能够使用 BNNT 开发各种应用。这项研究的主要目标是（i）进行量子力学计算以计算裸露和功能化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露和功能化BNNT中水和离子的结构、动力学和传输特性，（iii）进行连续和分层多尺度计算以计算BNNT中的宏观特性（例如电流与电压、流速与压力），以及（iv）探索能源、传感和分离方面的各种应用。作为该项目一部分开发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中。其他计划开展的活动还包括招募女性和少数族裔研究生、招募 REU 项目的本科生、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.