Transport and Interfacial Phenomena in Boron Nitride Nanotubes

0852657N。由于纳米孔中水和电解质的传输和界面现象有望显著提高生物/化学系统、水净化系统和燃料电池装置等许多应用的性能和效率，因此在过去的十年中受到了人们的关注。碳纳米管(CNT)的物理和化学性质已经被研究用于许多这样的应用。氮化硼纳米管(BNNTs)具有碳纳米管的许多优异性能，如高的杨氏模数和热导率，但与碳纳米管不同的是，BNNTs具有高的抗氧化性，并且无论其手性如何，都具有较宽的禁带宽度。这些令人兴奋的性质使得BNNTs可以作为碳纳米管的补充材料，甚至在许多方面取代碳纳米管。这项研究的目的是对水和离子在BNNTs中的传输和界面性质进行广泛的计算研究，以便不仅建立BNNTs中纳米流体的基本原理，而且能够利用BNNTs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和功能化BNNTs中各种原子的部分电荷；(Ii)进行分子动力学模拟以计算水和离子在裸BNNTs和功能化BNNTs中的结构、动力学和输运性质；(Iii)进行连续和分级多尺度计算以计算BNNTs中的宏观性质(如电流与电压、流速与压力的关系)；以及(Iv)探索在能源、传感和分离方面的各种应用。作为该项目的一部分而开发的研究基础和技术将被纳入由PI提供的关于MEMS和NEMS的计算建模的研究生水平课程。计划开展的其他活动还包括招收妇女和少数族裔研究生、招收REU项目的本科生、将项目成果纳入UIUC提供的暑期学校。

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.