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

为实现大规模生产，纳米机电系统(NEMS)的异质集成需要纳米级的自组装技术。最近提出的DNA辅助微组装能够在适当设计的衬底上快速并行组装不同类型的组件。然而，它需要进行大量的改进和合理的设计，才能适用于工业层面的纳米级组件的异质集成。尤其关键的是减少非选择性结合、对附着强度的控制以及附着部件的精确对齐。硅胶的合理设计可以极大地促进溶剂组成的选择，以优化附着和排列的阶段、影响工艺的外部条件，最后是最适合该工艺的可调超分子(生物)有机“胶”。该项目将涉及用于合理设计纳米尺度非均相集成的预测分子建模：(I)三维分子溶剂化理论(又名3D-RISM-KH)，能够预测各种超分子和生物分子在溶液中的溶剂化结构和热力学以及构象稳定性，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之万动力学模拟，考虑溶剂效应；(3)基于Marcus类方法，利用MD、LD和3D-RISM-KH沿附着路径产生的自由能，建立了溶液中超分子吸附动力学理论。交付成果：

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: