Multiscale Modeling of Molecular Transport in Graphene Nanopores and Nanotubes

CBET - 0932812克拉尔，彼得该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助。在功能化石墨烯纳米孔、内激发极化纳米管和新型分子纳米器件等活性纳米结构周围的驱动分子输运是一个重要的研究领域。PI的研究目标是：1）开发自洽的方法来模拟分子通过可极化的纳米孔和纳米管，2）描述通过离子溶液的纳米管上的分子阻力，3）用纳米孔和纳米管进行实验，4）发现分子输运现象和机制。研究方法是将分子动力学模拟方法与从头算电子结构方法和量子输运技术相结合，并在纳米尺度上对各种基本问题进行实验测试。该研究计划被认为是一个多层次的目标序列，其中确定重要的科学问题，开发新的理论方法并在模型系统上进行测试，并准备初步的实际结构并进行合作建模。计划的理论方法在许多研究领域具有普遍意义。它们在活性纳米结构周围的分子输运建模中的应用在流体学、生物学、化学、物理学、材料学、医学、药理学和相关的跨学科领域具有潜在的影响。PI研究小组获得的初步结果发表在领先期刊上，证明了计划研究的新奇和相关性以及本研究的可行性。PI的学生创建了与纳米流体传输相关的维基百科网页。在这项研究中开发的理论方法将被应用于分子输送，分离和脱盐相关的传输现象的建模。这项研究预计将在真实的生活和整个社会中有重大的实际应用。PI的教育目标将通过以下方式实现：1）通过为研究生，本科生和高中教师提供直接的教学和研究经验，为下一代纳米科学专业人员做好准备，2）纳米世界可视化实验室，由PI在化学系建立的计算和可视化设施，将为各个学科的团体提供实践活动，为各个层次的参观者创造连续的展示内容和演示，从大学生到市中心的学童，3）向公众传播纳米科学，4）通过UIC的WISE（科学和工程领域的女性）计划接触各级女学生，其中包括WISE Wing居民和K-12教师和WIN（纳米技术领域的女性）计划中的学生与摩托罗拉和美国劳工部。

CBET - 0932812 Kral, PetrThis award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Driven molecular transport around active nanostructures, such as functionalized graphene nanopores, internally-excited polarizable nanotubes and novel molecular nanodevices is an important area to study. The research objectives of the PIs are to: 1) develop self-consistent methods for modeling of molecular passage through polarizable nanopores and nanotubes, 2) describe molecular drag on nanotubes with passing ionic solutions, 3) perform experiments with nanopores and nanotubes and 4) discover molecular transport phenomena and regimes. The research approach is to apply molecular dynamics simulation methods with ab initio electronic structure methods and quantum transport techniques, and perform experimental tests in a variety of fundamental problems at the nanoscale. This research program is conceived as a multi-level sequence of goals, where important scientific problems are identified, new theoretical methods are developed and tested on model systems, and preliminary practical structures are prepared and modeled in collaboration. The planned theoretical methods are of general relevance across many research fields. Their application in modeling of molecular transport around active nanostructures has a potential impact in fluidics, biology, chemistry, physics, materials, medicine, pharmacology, and related interdisciplinary fields. The preliminary results obtained in the PI's research group, which were published in leading journals, demonstrate the novelty and relevance of the planned studies, as well as the feasibility of this study. The PI's students created Wikipedia web pages related to nanofluidic transport. The theoretical methods to be developed in this study will be applied in modeling of transport phenomena relevant for molecular delivery, separation and desalination. The research is expected to have major practical applications in real life and in society at large. The educational objectives of the PI will be realized through: 1) preparing the next generation of professionals in nanoscience by direct teaching and research experience for graduate students, undergrads and high school teachers, 2) Visualization Lab for the Nano World, a computational and visualization facility established by the PI in the Chemistry Department, will provide hands-on activities for groups in various disciplines by creating continuous display content and demos for visitors at all levels, from college students to inner-city school children, 3) communication of Nanoscience to the general public, 4) reaching women students at all levels through the WISE (Women in Science and Engineering) program at UIC, which includes the WISE Wing inhabitants and the K-12 teachers and students in the WIN (Women in Nanotechnology) program with Motorola and the US Department of Labor.