Simulation Project Description

Goal of Project and Steps Taken

The goal of this project is to use a Linux-based molecular dynamics software GROMACS to model and simulate new material at the molecular and device level.  The following list identifies the steps needed to accomplish this 6 weeks research goal:

*Ze Zang guides Lisa through Linux and GROMACS software by the use of a tutorial.
*Construct a 32 chain polymer of PNI from a 16 chain polymer. (See figure 1)
*Research, identify, and build a graphene oxide (GO) molecule using free Avogadro software. (See figure 2)
*Write a program for GROMACS and identify the different atom types within the GO structure.
*Place 4 PNI molecules in a water box with 4 GO molecules. (See figure 3)
*Run simulations with the 4 PNI and 4 GO molecules in a water box.
***Figures do not show water box.

Figure 1: PNIPAM

Figure 2: Graphene Oxide (GO)


Figure 3: PNIPAM and GO