Project Title: Computer Simulation of Smart Materials

 

Mentor

Rozita Laghaei, Research Scientist
 

Abstract

Polymer chains grafted densely from one end to a solid substrate form a polymer brush. The morphology of these systems depends on different factors such as grafting density, temperature, PH etc. These parameters may change the brush height in a reversible manner and for this reason we call them “smart material”. They offer interesting possibilities for the design of devices whose shape could be programmable and adaptable, They have potential applications in molecular electronics, molecular sieving, drug delivery, etc. Depending on the geometry of the substrate, we may have different types of polymer brushes such as the ones on flat surface, on interior or exterior of a cylinder, on exterior surface of a sphere etc. We can even form a polymer brush by grafting polymer chains on another polymer chain (which we call bottle brush). We use theory and computer simulation to study structure and different thermophysical properties of pure polymer brushes and their mixture with attractive nanoparticles. We apply molecular dynamics (MD) simulation to calculate different properties of the model. They will explore morphological characteristics of the polymer brush as well as the distribution of nanoparticles that partition into it.
 

Desired Major

Chemistry, Physics
 

Focus

Research
 

Learning Focus

Students will learn the basics of  molecular dynamics simulations. They will learn to use LAMMPS and VMD softwares, how to make initial structure for the simulations and how to analyse the data and how to run their simulations on supercomputers. In collaboration with Dr. A. E. Eskandari (Department of Computational and Systems Biology, University of Pittsburgh) and Dr. Rob Coalson (Dept. Chemistry, University of Pittsburgh) they will study in depth morphologies of grafted polymer layers in various conditions such as molecular additives, temperature change etc. that are important in a variety of natural and artificial systems.
 

Desired Results

Students will learn to use coarse-grained molecular dynamics (MD) simulation to study morphology of polymer brushes under different conditions.

 

Compensation

The student in this position will receive an hourly wage.

 

To apply, submit a cover letter and resume to Vivian Benton, benton@psc.edu

The deadline to apply is March 31, 2020.