Publication Date


Document Type


First Advisor

Korampally, Venumadhav

Degree Name

M.S. (Master of Science)

Legacy Department

Department of Electrical Engineering


Electrical engineering; Nanotechnology; Molecular dynamics--Computer simulation; Biomolecules


A coarse-grained (CG) simulation of polyethylene glycol (PEG) and Polymethylsilsesquixane nanoparticle (PMSSQ) referred to as (NP) at different sizes and concentrations were done using the Martini coarse-grained (CG) force field. The interactions between CG PEG and CG NP were parameterized from the chemical compound of each molecule and based on Martini force field. NP particles migrates to the surface of the substrate in an agreement with the experimental output at high temperature of 800K. This demonstration of nanoparticles-polymer film to direct it to self-assemble a systematically spatial pattern using the substrate surface energy as the key gating parameter. Validation of the model comparing molecular dynamics simulations with experimental data collected from previous study. NP interaction with the substrate at low interactions energy using Lennard-Johns potential were able to direct the NP to self-assemble in a hexagonal shape up to 4 layers above the substrate. This thesis established that substrate surface energy is a key gating parameter to direct the collective behavior of functional nanoparticles to form thin nanoporous films with spatially predetermined optical/dielectric constants.


Advisors: Korampally Venumadhav; Sankaranarayanan Subramanian.||Committee members: Michael Haji-Sheik; Martin Kocanda.


55 pages




Northern Illinois University

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