화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.478, 871-879, 2007
Simulations of the elastic bent-core molecules
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 (phi) 120 degrees and (phi) = 140 degrees 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.