Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet
1
Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright Patterson AFB, OH 45433-7702, USA
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Publication type: Journal Article
Publication date: 2001-10-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 10893156
General Chemical Engineering
Abstract
Molecular dynamics simulations for 4- n -pentyl-4′-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order- N fast multipole method (FMM) is used to treat the long-range interactions. For a droplet of 944 molecules, the simulation shows a correlation between the droplet shape and the nematic order and a strong surface effect; little nematic order is found in a 118 molecule droplet. Simulations of the bulk system result in similar order parameters for both the 118 and 944 molecular ensembles. Although the nematic–isotropic transition was not observed at temperatures as high as 400 K using the CHARMM force field, a modification of the force field using ab initio determined partial atomic charges lowers the order parameters.
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Wang Z. et al. Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet // Computational and Theoretical Polymer Science. 2001. Vol. 11. No. 5. pp. 375-387.
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Wang Z., Lupo J. A., Patnaik S., Pachter R. Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet // Computational and Theoretical Polymer Science. 2001. Vol. 11. No. 5. pp. 375-387.
Cite this
RIS
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TY - JOUR
DO - 10.1016/S1089-3156(01)00017-4
UR - https://doi.org/10.1016/S1089-3156(01)00017-4
TI - Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet
T2 - Computational and Theoretical Polymer Science
AU - Wang, Zhiqiang
AU - Lupo, James A
AU - Patnaik, Soumya
AU - Pachter, Ruth
PY - 2001
DA - 2001/10/01
PB - Elsevier
SP - 375-387
IS - 5
VL - 11
SN - 1089-3156
ER -
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BibTex (up to 50 authors)
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@article{2001_Wang,
author = {Zhiqiang Wang and James A Lupo and Soumya Patnaik and Ruth Pachter},
title = {Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet},
journal = {Computational and Theoretical Polymer Science},
year = {2001},
volume = {11},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/S1089-3156(01)00017-4},
number = {5},
pages = {375--387},
doi = {10.1016/S1089-3156(01)00017-4}
}
Cite this
MLA
Copy
Wang, Zhiqiang, et al. “Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet.” Computational and Theoretical Polymer Science, vol. 11, no. 5, Oct. 2001, pp. 375-387. https://doi.org/10.1016/S1089-3156(01)00017-4.
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