Molecular modeling and rational design of supramolecule-assisted heterogeneous integration for MEMS and NEMS

MEMS和NEMS超分子辅助异质集成的分子建模和合理设计

• 批准号: 314090-2009
• 负责人: Kovalenko, Andriy
• 金额: $ 1.38万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2013
• 资助国家: 加拿大
• 起止时间: 2013-01-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=526653
• 关键词: Molecular; modeling; rational; design; supramolecule

Heterogeneous inegration of nano-electro-mechanical systems (NEMS) for mass-production requires self-assembly techniques working at nanoscale. The recently proposed DNA-assisted micro-assembly is capable of rapid parallel assembly of different kinds of components on an appropriately designed substrate. However, it requires a number of improvements and rational design in order to become suitable for heterogeneous integration of nanosize components at the industrial level. In particular, crucial are questions of reducing non-selective binding, control over attachment strength and precise alignment of the attached components. Rational design in silico can tremendously facilitate selection of a solvent composition to optimize the stages of attachment and alignment, external conditions affecting the process, and finally, tunable supramolecular (bio)organic "glue" best suited for the process. This project will involve predictive molecular modeling for rational design of the nanoscale heterogeneous integration: (i) three-dimensional molecular theory of solvation (aka 3D-RISM-KH), capable of predicting both solvation structure and thermodynamics and conformational stability of a variety of supramolecules and biomolecules in solution, including effects of thermodynamic conditions, co-solvent, buffer, and pH; (ii) Molecular Dynamics and Langevin Dynamics simulations for supramolecular conformations, coupled with 3D-RISM-KH accounting for the solvent effects; and (iii) theory f kinetics of supramolecular attachmment in solution, based on Marcus type approach, using the free energy along the attachment pathways produced by MD, LD, and 3D-RISM-KH. Deliverables:

大规模生产的纳米机电系统（NEMS）的异构集成需要在纳米尺度上工作的自组装技术。最近提出的dna辅助微组装能够在适当设计的衬底上快速平行组装不同种类的组件。然而，它需要大量的改进和合理的设计，以便在工业水平上适合纳米级组件的异构集成。特别是，关键的问题是减少非选择性结合，控制连接强度和连接组件的精确对准。合理的硅设计可以极大地促进溶剂组成的选择，以优化附着和对准阶段，影响过程的外部条件，最后，可调的超分子（生物）有机“胶水”最适合该过程。该项目将涉及预测分子建模，以合理设计纳米尺度的非均相集成：(i)溶剂化的三维分子理论（又名3D-RISM-KH），能够预测溶液中各种超分子和生物分子的溶剂化结构、热力学和构象稳定性，包括热力学条件、共溶剂、缓冲液和pH的影响；（ii）超分子构象的分子动力学和朗格万动力学模拟，结合3D-RISM-KH计算溶剂效应；（iii）基于Marcus型方法的溶液中超分子附着动力学理论，利用MD、LD和3D-RISM-KH产生的附着路径上的自由能。可交付成果: