Molecular dynamics study of 5CB at the air-water interface: From gas to beyond the monolayer collapse
Makaleler > Tam Makale · 2018
Yazarlar: Oğuz GÜRBULAK, EMİNE CEBE
JOURNAL OF MOLECULAR LIQUIDS, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2018, cilt 256, ss 611-619
DOI: 10.1016/j.molliq.2018.02.072
Özet
We extend our earlier fully atomistic molecular dynamics (MD) study [Gurbulak, 0., and Cebe, E. (2017)] to the analysis of the interfacial behaviour of 4-n-pentyl-4'-cyanobiphenyl (5CB) at the air/water interface with surface coverages ranging from 0.07 to 5.01 molecules/nm(2). The density profiles of interfacial species and simulated tilt angles lead to the alignment variation of molecules from planar to tilted with increasing surface density of 5CB that is in good accord with experiments. Order parameters of various ranks and C-H bond order parameters relevant for deuterium nuclear magnetic resonance spectra were computed. The orientational order of mesogen molecules is considerably enhanced with respect to that for pure nematic 5CB, and increases also with surface density. The calculated interfacial thickness, monolayer width, and radial distribution functions were compared with previously reported results. (C) 2018 Elsevier B.V. All rights reserved.