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• W2017297913 abstract "The alignment of biphenyl (2P) in the liquid-crystal phases of 4-n-pentyl-4'-cyanobiphenyl (5CB) and 4-n-octyl-4'-cyanobiphenyl (8CB) is investigated by using a combination of predictive atomistic molecular dynamics (MD) simulations and (1)H liquid-crystal nuclear magnetic resonance (LXNMR) residual dipolar coupling measurements. A detailed comparison and validation of the MD results with LXNMR is provided, showing a good agreement between the simulated and experimental dipolar couplings at the same reduced temperature. MD is then used to examine the location of 2P in the smectic phase, which is unavailable to LXNMR, and 2P is found to be rather uniformly distributed. The combination of MD and NMR spectroscopy provides detailed information about the order, interconnection between orientation and conformation, local positional order, and interactions with the liquid-crystalline solvent." @default.
• W2017297913 created "2016-06-24" @default.
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• W2017297913 date "2014-04-01" @default.
• W2017297913 modified "2023-10-01" @default.
• W2017297913 title "Order and Conformation of Biphenyl in Cyanobiphenyl Liquid Crystals: A Combined Atomistic Molecular Dynamics and¹H NMR Study" @default.
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• W2017297913 doi "https://doi.org/10.1002/cphc.201400082" @default.
• W2017297913 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24692106" @default.
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