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

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.

---

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).