Atomic Scale Simulations Final Course Project

 

Monte Carlo Simulation of Janus Rods and Comparison to Corresponding RISM Integral Equation Theory Results

 

Debapriya Banerjee, Ryan Jadrich

 

Abstract: The behaviour of chemically anisotropic short rods, popularly known as Janus rods was studied using Monte Carlo simulation. The rods were modeled using a four site tangent bead model with repulsive and attractive ends. Similar systems were studied within the Schweizer group (Department of Materials Science UIUC) using the RISM integral equation approach. Microphase separation of these rods was predicted at low temperatures and certain probable separated structures were suggested. The motivation was to confirm or refute the proposed microphase separated structures and to make comparison to the integral equation theory results. Results show that the aggregate structures may not be as predicted; however, much longer runs need to confirm this. Data from the MC simulation for the site averaged radial distribution functions show significant agreement with the RISM results. In addition, both high density and low density cases show interesting structures at low and weak potentials. High density cases may be showing the onset of microphase separation with large aggregations of attractive and repulsive ends; while, low density cases may be showing local order liquid crystallinity.

 

 

    Introduction

    Experimental

Results/Discussion

     Conclusion

 

Acknowledgments