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

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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.