Molecular dynamics study of 5CB at the air-water interface: From gas to beyond the monolayer collapse
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
5CB, Liquid crystal, Tilt angle, Order parameters, Molecular dynamics
Kaynak
Journal of Molecular Liquids
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
256
