CAREER: Exploring Nano-Scale Properties of Functionalized Monolayers: An Integrated Molecular Simulation and Experimental Study

摘要-0092699 U。针对首席研究员（PI）的职业发展，提出了一个研究与教育相结合的计划。 拟议的研究工作侧重于探索和控制纳米尺度的化学，结构，摩擦和生物性质的薄膜形成的自组装或表面反应。 该工作的优势在于模拟和理论与实验的结合，以及分子模拟与从头算量子化学、连续介质力学、先进模拟算法和高性能计算的互补。 这项工作的第一个目标是探索和控制薄膜的纳米级摩擦性能。 它由两个部分组成：（a）通过混合模拟方法对自组装单分子层（SAMs）的扫描力显微镜实验进行严格解释;（B）探索硅上的新型有机单分子层在微机电系统（MEMS）中的应用。 这项工作的成功将推进我们的界面动力学的知识，并促进努力开发新的润滑系统的应用，如汽车发动机，MEMS和磁数据存储设备。 拟议工作的第二个目标是探索和控制混合自组装膜的纳米级生物学特性。这项工作包括（a）使用扫描探针显微镜、表面等离子体共振和分子建模方法的组合研究分子尺度均匀混合自组装膜上的蛋白质吸附，以及（B）开发用于生物传感器的功能化表面涂层。 这项工作的成功将促进我们在分子水平上理解蛋白质分子和表面之间的相互作用，并促进开发具有上级生物相容性的生物材料和具有高选择性和灵敏度的生物传感器。 在拟议的工作中的所有组件是互补的，并集中在纳米尺度的模拟，理论和实验，涉及界面现象的基本和工程问题的应用。 这项工作的成功将对界面现象领域产生深远的影响，并对新技术产生广泛的影响。 与学术界、工业界和国家实验室的各种团体的现有合作将大大提高拟议工作的成功率。拟议的教育计划旨在接触高中生，特别是代表性不足的群体，为本科生提供研究机会，并将分子概念和方法融入化学工程课程，重点是发展高中外展。 教育和培训新一代的熟练劳动力是纳米技术快速发展的必要条件。 为了实现这一目标，教育活动必须涉及各级学生（大学和学前班），并应包括普及纳米技术的普遍努力。 推广活动将包括为学前学生举办激励性讲座，在高中一级开发和实施数学和科学教育模块，并让高中学生参与研究和/或模块开发。 拟议的外联活动将激励高中生考虑从事科学和工程，特别是纳米技术方面的职业。 本科研究机会将更好地准备学生在快速变化的世界中使用他们的教育，并在他们的余生中继续学习。 在化学工程课程中引入分子概念和方法将拓宽学生的视野，使其超越传统的解决问题的方法。

ABSTRACTCTS-0092699U. of WashingtonShaoyi JiangAn integrated research and education plan is proposed for the career development of the Principal Investigator (PI). The proposed research work focuses on exploring and controlling nano-scale chemical, structural, frictional, and biological properties of thin films formed either by self-assembly or by surface reaction. The strengths of this proposed work lie in the integration of simulation and theory with experiment and the complement of molecular simulation with ab initio quantum chemistry, continuum mechanics, advanced simulation algorithm, and high performance computing. The first objective of the proposed work is to explore and control nano-scale frictional properties of thin films. It consists of two components: (a) rigorous interpretation of scanning force microscopy experiments on self-assembled monolayers (SAMs) by a hybrid simulation method and (b) exploration of novel organic monolayers on silicon for applications in microelectromechanical systems (MEMS). The success of this work will advance our knowledge of interfacial dynamics and facilitate efforts to develop novel lubricating systems for applications, such as car engines, MEMS, and magnetic data storage devices. The second objective of the proposed work is to explore and control nano-scale biological properties of mixed SAMs. The work includes (a) the study of protein adsorption on molecular-scale uniform mixed SAMs using a combination of scanning probe microscopy, surface plasmon resonance, and molecular modeling methods, and (b) the development of functionalized surface coatings for biosensors. The success of this work will advance our understanding of interactions between protein molecules and surfaces at the molecular level and facilitate efforts to develop biomaterials with superior biocompatibilities and biosensors with high selectivity and sensitivity. All components in the proposed work are complementary and are centered on the application of nano-scale simulation, theory and experiment to both fundamental and engineering problems involving interfacial phenomena. The success of the proposed work will have far-reaching implications for the field of interfacial phenomena and a broad impact on new technology. The existing collaborations with various groups in academia, industry, and national laboratories will greatly enhance the success of the proposed work.The proposed education plan aims at reaching out to high school students, particularly underrepresented groups, providing research opportunities to undergraduate students, and integrating molecular concepts and methods into the chemical engineering curricula with focus on development of the high school outreach. Education and training of a new generation of skilled work force is necessary for rapid progress in nanotechnology. To accomplish this goal, educational activities must involve students at all levels (college and precollege), and should include a general effort to popularize nanotechnology. The outreach activities will include giving motivational talks to precollege students, developing and implementing educational modules in math and science at the high school level, and involving high school students in research and/ormodule development. The proposed outreach activities will inspire high school students to consider careers in science and engineering, specifically in nanotechnology. Undergraduate research opportunities will better prepare students to use their education in the rapidly changing world and to keep learning for the rest of their lives. The introduction of molecular concepts and methods into the chemical engineering curricula will broaden the students' view beyond the classical approach to a problem.