Molecular Modeling of Ion Transport and Separation in Nanochannels

提案题目：纳米通道中离子传输和分离的分子模型提案号：cbet -0730026首席研究员：Sohail murad本研究的目标是了解离子输运的一般细节，以及在被动、压力驱动或电场驱动条件下，带电粒子通过纳米通道输运的基本结构和动力学特征，从而提高可控性和选择性。生物离子通道本身就是纳米流体器件；然而，这种通道的复杂性掩盖了离子选择纳米通道的基本特性。纳米通道的离子渗透将作为一种普遍现象进行研究，从纳米通道的最简单模型开始，并通过添加属性逐步增加模型的复杂性，这些属性将允许回答有关纳米流体装置的一些问题。简化的孔模型允许研究传导途径的主要特征：孔的形状、半径和长度，孔壁表面的化学性质（疏水或亲水性），孔壁表面的粗糙度和柔韧性，表面电荷的存在和分布，外电场的存在。更广泛的影响：最近在受限流体系统的制造方面取得的进展，如纳米级芯片实验室设备和纳米制造的孔，提出了关于纳米通道中离子传输的基本问题。溶剂沿碳纳米管疏水壁的滑移受流体-壁相互作用的控制。研究这种滑移流动行为和纳米管中流动的其他特性对于产生采用碳纳米管的纳米流体器件所需的高通量至关重要。此外，类似的问题在生物膜的运输过程和细胞功能中起重要作用。这项研究将为本科生和研究生提供培训，并将培养具有广泛知识的高技能技术人员，包括工程、化学、生物和纳米技术。这些pi一直积极参与UIC的WISEST（女性参与科学与工程系统转型）项目，并将通过这笔拨款继续这些活动。

Proposal Title: Molecular Modeling of Ion Transport and Separation in NanochannelsProposal Number: CBET-0730026Principal Investigator: Sohail MuradInstitution: University of Illinois ChicagoThe objectives of the proposed research are to understand the general details of ion transport and the essential structural and dynamic characteristics for transport of charged particles through a nanochannel under passive, pressure-driven or electric field driven conditions, so as to improve controllability and selectivity. Biological ion channels are themselves nanofluidic devices; however, the level of complexity present in such channels obscures the properties that are the basic essentials of an ion-selective nanochannel. Ion permeation of nanochannels will be studied as a general phenomenon, starting with the simplest model for a nanochannel and increasing the complexity of the model in a stepwise manner by adding attributes that will permit answering some of the questions that are being asked about nanofluidic devices.. Simplified pore models permit investigation of the primary characteristics of a conduction pathway: the shape, radius, and length of the pore, the chemical (hydrophobic or hydrophilic) nature of the pore wall surface, its surface roughness and flexibility, the presence and distribution of surface charges, the presence of an external electric field. Broader Impact: Recent advances in the fabrication of confined fluidic systems such as nanoscale lab-on-a-chip devices and nanofabricated pores raise fundamental questions about ion transport in nanochannels. Solvent slip along the hydrophobic walls of the carbon nanotube is controlled by fluid-wall interactions. Investigation of such slip flow behavior and other characteristics of flow in nanotubes can be vital for generating the high throughput rates required in nanofluidic devices employing carbon nanotubes. In addition similar issues play an important role in transport processes in biological membranes, and cellular functions. This research will provide training for undergraduate and graduate students and will prepare highly skilled technical personnel with broad knowledge encompassing engineering, chemistry, biology, and nanotechnology. The PIs have been actively participating in the WISEST (Women in Science and Engineering System Transformation) program at UIC and will continue those activities through this grant.