Multiscale Modeling of Molecular Transport in Graphene Nanopores and Nanotubes

CBET-0932812 Kral，Petr该奖项是根据2009年美国复苏和再投资法案(公法111-5)资助的。在功能化石墨烯纳米孔、内激发可极化纳米管和新型分子纳米器件等活性纳米结构周围驱动分子传输是一个重要的研究领域。PIs的研究目标是：1)发展分子通过可极化纳米孔和纳米管的自洽方法，2)描述通过离子溶液的分子对纳米管的阻力，3)对纳米孔和纳米管进行实验，4)发现分子输运现象和机制。研究方法是应用分子动力学模拟方法，结合从头算电子结构方法和量子输运技术，在纳米尺度上对各种基本问题进行实验测试。这项研究计划被设想为一个多层次的目标序列，其中确定了重要的科学问题，开发了新的理论方法并在模型系统上进行了测试，并在协作中准备了初步的实用结构并进行了建模。计划中的理论方法在许多研究领域都具有普遍的相关性。它们在模拟活性纳米结构周围的分子传输方面的应用在流体学、生物学、化学、物理学、材料学、医学、药理学以及相关的交叉学科领域具有潜在的影响。在主要期刊上发表的国际和平研究所研究小组获得的初步结果表明，计划中的研究具有新颖性和相关性，以及这项研究的可行性。PI的学生创建了与纳米流体传输相关的维基百科网页。本研究中发展的理论方法将应用于与分子输送、分离和海水淡化相关的输运现象的模拟。这项研究有望在现实生活和整个社会中具有重大的实际应用价值。PI的教育目标将通过以下方式实现：1)通过直接为研究生、本科生和高中教师提供教学和研究经验，培养下一代纳米科学专业人员；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，将为不同学科的团体提供动手活动，为从大学生到市中心学童的各级参观者创造持续的展示内容和演示；3)向普通公众传播纳米科学；4)通过UIC的WISE(科学和工程女性)计划接触到所有级别的女学生，其中包括与摩托罗拉和美国劳工部合作的WIN(纳米技术中的女性)计划中的WISE翼居民和K-12教师和学生。

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.