Molecular Modeling of Ion Transport and Separation in Nanochannels

提案标题：纳米通道中离子输运和分离的分子建模提案编号：CBET-0730026主要研究者：Sohail Murad机构： 该研究的目的是了解离子传输的一般细节，以及在被动、压力驱动或电场驱动条件下通过纳米通道传输带电粒子的基本结构和动力学特性，以提高可控性和选择性。生物离子通道本身是纳米流体装置;然而，这种通道中存在的复杂程度掩盖了离子选择性纳米通道的基本要素的性质。 纳米通道的离子渗透将作为一般现象进行研究，从纳米通道的最简单模型开始，并通过添加允许回答有关纳米流体装置的一些问题的属性以逐步的方式增加模型的复杂性。简化的孔模型允许调查的主要特征的传导途径：的形状，半径和长度的孔，孔壁表面的化学（疏水或亲水）性质，其表面粗糙度和灵活性，表面电荷的存在和分布，存在的外部电场。更广泛的影响：最近的进展，在制造有限的流体系统，如纳米级芯片上的实验室设备和nanofricated孔提出了关于离子在纳米通道中传输的基本问题。溶剂沿着碳纳米管的疏水壁的滑动由流体-壁相互作用控制。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装置中所需的高通量速率是至关重要的。此外，类似的问题在生物膜的运输过程和细胞功能中发挥着重要作用。 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，生物学和纳米技术。PI一直积极参与UIC的WISEST（妇女参与科学和工程系统改造）计划，并将通过这笔赠款继续开展这些活动。

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.