NIRT: Surfactant Self-Assembly on Nano-Structured Surfaces: Multi-Scale Computational Prediction and Design

Gubbins, Keith E. / Glotzer, Sharon c .北卡罗莱纳州立大学/密歇根大学“NIRT：表面活性剂在纳米结构表面上的自组装：多尺度计算预测和设计”这是一项关于表面活性剂从水溶液到固体表面和纳米多孔介质的自组装形成的纳米结构的多尺度计算预测和设计的合作研究计划。这样的过程在纳米科学中无处不在，所得到的结构在增强和选择性分离方面有潜在的应用，如纳米传感器、生物传感器、生物电子材料和电子设备。尽管人们对这些结构有广泛的兴趣，但人们对其形成、结构和性质的基本原理知之甚少。由于相关的长度和时间尺度跨越了许多数量级，从埃到几十微米，从飞秒到几百微秒，理论上的处理是缺乏的。该项目利用了化学工程（K.E. Gubbins，北卡州立大学和S.C. Glotzer，密歇根大学）、物理学（J. Bernholc，北卡州立大学）和材料科学与工程（D.W. Brenner，北卡州立大学）领域的pi和co - pi的专业知识。此外，还有三名来自柏林工业大学Stranski物理化学研究所（TU-B）的研究人员（其研究由德国DFG全额资助）将参与其中；G.H. Findenegg，物理化学教授兼研究所所长；M. Schoen，理论化学教授；和S. Klapp，初级组组长。将开发涉及电子、原子和中尺度模拟方法的多尺度模拟方案。桥接这些尺度的方法将被开发和测试，然后应用于研究非离子和离子表面活性剂在无孔碳、碳纳米管、富勒烯和介孔二氧化硅上的自组装。这些方法将用于研究结构的决定因素以及结构与性能之间的关系，包括电学和电子性能、传感器活性、混合物的选择性吸附、碳纳米管的溶剂化机制和纳米流体。通过与TU-B的合作，该项目的更广泛方面将是强大的国际组成部分，这将包括研究生和博士后工作人员访问和与我们的柏林合作者一起工作的机会；学生将有机会发展适合大范围空间和时间尺度的理论和模拟方法的专业知识，重点是纳米科学和纳米技术的应用。预计本项目开发的先进计算方法将在纳米技术的其他应用中发挥作用。软物质计算纳米科学研究生课程将由澳大、NCSU和TU-B联合开发，并将通过视频会议链接提供给学生；通过NCSU的高性能仿真中心，学生将可以获得关于仿真方法学专业主题的短期课程。外展活动将包括由项目教师为高中生、本科生、工业研究人员和老年人提供辅导；现有的。由NCSU开发的纳米技术教程将扩展到包括多媒体演示和视频流研讨会，并将通过该小组的网站向公众开放。代表性不足的少数族裔将通过NCSU与梅雷迪思学院（女子学院）和圣奥古斯丁大学（HBU）的密切联系，通过NCSU的女性科学与工程计划（一年级本科生）以及UM的大学研究机会计划招募。本课题的主要研究主题为纳米尺度多现象理论、建模与仿真。第二个主题是纳米结构、新现象和量子控制。

Gubbins, Keith E. / Glotzer, Sharon C.North Carolina State University / University of Michigan"NIRT: Surfactant Self-Assembly on Nano-Structured Surfaces: Multi-Scale Computational Prediction and Design"This proposal is for a collaborative research program on multi-scale computational prediction and design of nano-structures formed by self-assembly of surfactants from aqueous solution onto solid surfaces and nano-porous media. Such processes are ubiquitous throughout nanoscale science, and the resulting structures have potential applications in enhanced and selective separations, as nanosensors, biosensors, bioelectronic materials, and as electronic devices. Despite widespread interest in these structures, the underlying principles governing their formation, structure and properties are poorly understood. Theoretical treatments are lacking, because the pertinent length and time scales span many orders of magnitude, from Angstroms to tens of microns, and femtoseconds to hundreds of microseconds. This project draws on the expertise of PIs and Co-PIs drawn from the fields of Chemical Engineering (K.E. Gubbins, NC State University and S.C. Glotzer, University of Michigan), Physics (J. Bernholc, NC State University), and Materials Science and Engineering (D.W. Brenner, NC State University). In addition, three additional investigators (whose research is fully funded by DFG in Germany) will be involved from the Stranski Institute of Physical Chemistry, Technical University of Berlin (TU-B); G.H. Findenegg, Professor of Physical Chemistry and Director of the Institute; M. Schoen, Professor of Theoretical Chemistry; and S. Klapp, Head of Junior Group. A multi-scale simulation scheme will be developed involving electronic, atomistic and meso-scale simulation methodologies. Methods for bridging these scales will be developed and tested, and then applied to study non-ionic and ionic surfactants self-assembling on non-porous carbons, carbon nanotubes, fullerenes, and mesoporous silicas. These methods will be used to investigate the factors determining structure and the relationship between structures and properties, including electrical and electronic properties, sensor activity, selective adsorption from mixtures, the mechanism for solvation of carbon nanotubes, and nanofluidics. Among the broader aspects of the project will be a strong international component through our collaboration with TU-B, which will include opportunities for graduate students and postdoctoral workers to visit and work with our Berlin collaborators; students will have the opportunity to develop expertise in theoretical and simulation methodologies suited to a wide range of spatial and temporal scales, with emphasis on applications to nanoscience and nanotechnology. It is anticipated that the advanced computational methods developed in this project will be useful in other applications within nanotechnology. A graduate course on Computational Nanoscience of Soft Matter will be developed jointly by UM, NCSU and TU-B, and will be available to students via video-conference link; short courses on specialized topics in simulation methodology will be available to students through the High Performance Simulation Center at NCSU. Outreach activities will include tutorials by project faculty for high school students, undergraduates, industrial researchers, and senior citizens; an existing. nanotechnology tutorial, developed at NCSU, will be expanded to include multimedia presentations and video streamed seminars, and will be available to the general public via the group's websites. Under-represented minorities will be recruited through NCSU's close ties with Meredith College (a women's college) and St. Augustine's University (a HBU), through NCSU's Women in Science and Engineering program (first year undergraduates), and through UM's University research Opportunities Program. The primary research theme of this proposal is Multi-Scale Multi-Phenomena Theory, Modeling and Simulation at the Nanoscale. A second theme is Nanoscale Structures, Novel Phenomena, and Quantum Control.