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Screening Grafted Nanoparticle Organization through Coarse-Grained Molecular Dynamics Simulations

Primary Investigator:
Chris Iacovella

Brief Description of Project:
The structural organization of nanoparticles can have a significant impact on system behavior, such as altering the physical, electrical, or optical properties. Polymers coatings can be used to control the system morphology, e.g., controlling aggregation, dispersion, or the formation of ordered structures. Experimental efforts to develop advanced nanocomposite materials are hindered by time and cost, and often require a trial-and-error approach. Coarse-grained molecular dynamics simulations offer a means to screen the property-microstructure relationships that exist as a function of polymer graft characteristics and nanoparticle interactions.  Specifically, this project is aimed at developing a robust understanding of how grafted nanoparticle properties such as polymer graft length, density, and polydispersity influence the system microstructure and using/developing tools that allow for efficient screening of such relationships.

Nature of Supervision:
The undergraduate student will work with Iacovella and graduate students, as part of the Vanderbilt Multiscale Modeling and Simulation (MuMS) Center.

A Brief Research Plan (period is for 10 weeks):
The student will perform molecular dynamics simulations to study the effects of polymer graft properties on the organization of grafted nanoparticle systems, and will assist in the development of software frameworks for system assembly and automated parameterization. The student will gain direct experience with molecular modeling and simulation techniques, including running large, parallel, gpu-enabled coarse-grained molecular dynamics simulations, trajectory visualization, and data analysis, as well as being provided the opportunity for firsthand experience in software development.

Number of Slots: 1

Contact Information
Chris Iacovella
Research Assistant Professor
Chemical and Biomolecular Engineering
Email: christopher.r.iacovella@Vanderbilt.Edu