期刊
CHEMPHYSCHEM
卷 15, 期 7, 页码 1356-1367出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201400082
关键词
computer simulations; liquid crystals; nmr spectroscopy; residual dipolar coupling; solute
资金
- MIUR through the PRIN grant Novel ordered systems for high response molecular devices
- M.E.D.P.
- European Commission
- European Social Fund
- Regione Calabria
- University of Bologna postdoctoral fellowship
- CINECA Supercomputing Center through the Italian Super Computing Resource Allocation (ISCRA) [HP10BIZU82]
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 H-1 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.
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