A Molecular Dynamics Simulation Approach to Predict the Elastic Properties of Epon 862 Polymeric Nanocomposites with Single and Multi-Walled Carbon Nanotubes

Undergraduate #264
Discipline: Nanoscience
Subcategory: Materials Science

Mackenzie Matthews - Tuskegee University
Co-Author(s): Shaik Zainuddin, Farooq Syed, and Shaik Jeelani, Tuskegee University, AL

We have used molecular dynamic (MD) simulation approach to investigate the mechanical properties of Epon 862 polymeric nanocomposites at microscopic level by reinforcing two set of carbon nanotubes. Initially, the atomistic model was developed to obtain maximum crosslinking between the Epon 862 resin and epikure curing agent. Single and multi-walled carbon nanotubes (SWCNTs, MWCNTs) were then introduced into the model and the variation in crosslinking was investigated. The data collected from the computational simulation showed 89% crosslinking in neat system (without nanotubes). The position and alignment of reaction sites of resin and curing agent was found crucial to achieve maximum crosslinking. The reinforcement of nanotubes was found to hinder the crosslinking sites between the resin and current agent, thereby resulted in reduction of crosslinking to 77-82%. However, the addition of nanotubes improved the elastic properties with a maximum in SWCNT reinforced Epon 862 nanocomposites. The studies also revealed that to have maximum effect of nanotube reinforcement in the Epon 862 system, an interfacial bonding between them must be established using functional groups that can form a covalent bonding.

The data collected during this computational study showed that 89% of crosslinking was achieved. It was also seen that, to obtain better properties of polymer, maximum crosslinking should be achieved. The position and alignment of reaction sites of polymer and curing agent is also very important to achieve maximum crosslinking. Dispersion of carbon nanotubes in to polymer is a very difficult task. Molecular dynamics simulations were used to study the dispersion of nanomaterials in to polymer and analyze the elastic properties of the system.

Funder Acknowledgement(s): NSF-REU DMR-1358998; I would like to thank Dr. Shaik Zainuddin and Mr. Farooq Syed for rendering useful dialogue and consultation regarding the scope of the research of Molecular Dynamics Simulations. Funding was provided by NSF-REU DMR-1358998 and Tuskegee University MSE-REU Program.

Faculty Advisor: Shaik Zainuddin,