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

Gubbins，Keith E./Glotzer，Sharon C.北卡罗来纳州立大学/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”这项提案是关于表面活性剂从水溶液自组装到固体表面和纳米多孔介质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。这样的过程在整个纳米尺度的科学中无处不在，由此产生的结构在增强和选择性分离方面具有潜在的应用，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产生了广泛的兴趣，但人们对它们的形成、结构和性质的基本原理却知之甚少。缺乏理论上的处理，因为相关的长度和时间尺度跨越许多数量级，从埃到几十微米，从飞秒到数百微秒。本项目借鉴了化学工程(K.E.Gubbins，北卡罗来纳州州立大学和S.C.Glotzer，密歇根大学)、物理(J.Bernholc，北卡罗来纳州州立大学)和材料科学与工程(D.W.Brenner，北卡罗来纳州州立大学)等领域的PI和Co-PIs的专业知识。此外，还将有来自柏林工业大学(TU-B)斯特兰基物理化学研究所(TU-B)的另外三名研究人员(其研究由德国DFG全额资助)、物理化学教授兼研究所所长G.H.芬德内格、理论化学教授M.Schoen和青年小组组长S.Klapp。将制定一个多尺度模拟方案，包括电子模拟、原子模拟和中尺度模拟方法。将开发和测试连接这些表面活性剂的方法，然后将其应用于研究非离子和离子表面活性剂在非多孔碳、碳纳米管、富勒烯和介孔二氧化硅上的自组装。这些方法将被用来研究决定结构的因素以及结构和性能之间的关系，包括电学和电子性质，传感器活性，从混合物中的选择性吸附，碳纳米管的溶剂化机理，以及纳米流体。该项目的更广泛的方面将是通过我们与TU-B的合作而成为一个强大的国际组成部分，其中将包括研究生和博士后工作者访问我们的柏林合作者并与其合作的机会；学生将有机会开发适合广泛的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。预计在该项目中开发的先进计算方法将在纳米技术的其他应用中有用。UM、NCSU和TU-B将联合开发软物质计算纳米科学研究生课程，并将通过视频会议链接向学生提供；模拟方法论专业主题的短期课程将通过NCSU的高性能模拟中心向学生提供。外展活动将包括项目教员为高中生、本科生、工业研究人员和老年人提供的教程；现有的。NCSU开发的纳米技术教程将扩大到包括多媒体演示和视频流研讨会，并将通过该组织的网站向公众提供。未被充分代表的少数族裔将通过NCSU与梅雷迪斯学院(一所女子学院)和圣奥古斯丁大学(一所HBU)的密切联系，通过NCSU的女性科学和工程项目(一年级本科生)，以及通过UM的大学研究机会项目来招聘。该方案的主要研究主题是纳米尺度下的多尺度多现象理论、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.