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On the ordering of n-cyanobiphenyl mesogene molecules on graphene - a computer simulation study

Gwizdała Wojciech, Raczyńska Violetta, Raczyński Przemysław, Górny Krzysztof, Dendzik Zbigniew

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2018

Vol. 22. No 2

105--111

We studied ultrathin layers of n-cyanobiphenyl (n=5,6,7,8) mesogene molecules forming thin films on a graphene plane using molecular dynamics simulations in a wide temperature range (220–420K). Each modeled ensemble was heated to the maximum temperature and then cooled (reverse procedure). We calculated the second rank order parameter as a measure of the molecular order of mesogene molecules and we discuss the distribution of angles between them and the global sample director.