Simulations of the Elastic Bent-Core Molecules

Abstract

An influence of thermal fluctuations in opening angle was studied for a model of bent-core molecules using MC NPT computer simulation. The elastic bent-core shape was modeled by joining two Gay-Berne particles through the harmonic bond. Results for two stiff bananas with fixed opening angles of φ = 120° and φ = 140° were compared with their elastic counterparts. For all systems studied we found that with the varying opening angle the melting point moves towards lower temperatures. We did not discover any new phase as compared to the stiff cases.

Keywords:

• bent-core
• MC simulations
• variable opening angle

Acknowledgments

This work was supported by Grant N202 169 31/3455 of Polish Ministry of Science and Higher Education, and by the EC Marie Curie Actions ‘Transfer of Knowledge’, project COCOS (contract MTKD-CT-2004-517186). We also gratefully acknowledge the computing grant G27-8 towards the use of the ICM (University of Warsaw) computers.