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

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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: