1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics
Rent:
Rent this article for
USD
10.1063/1.4705271
/content/aip/journal/jcp/136/17/10.1063/1.4705271
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/17/10.1063/1.4705271

Figures

Image of FIG. 1.
FIG. 1.

Experimental (left) and calculated from MD simulations (right) spectra of pentane in 5CB. The intense lines in the outer regions of the NMR spectra arise from an unknown impurity in the 5CB, and the other three intense lines are the tcb triplet.

Image of FIG. 2.
FIG. 2.

Labelling scheme used for nuclei in n-pentane.

Image of FIG. 3.
FIG. 3.

Comparison of simulated 5CB average order parameter values both in the presence of pentane (red circles, this work) and for a sample of 250 molecules of bulk 5CB (black squares, Ref. 27) as a function of temperature. The order parameter for pentane is also reported (empty blue circles).

Image of FIG. 4.
FIG. 4.

Order parameter from MD simulation as function of C–H bond position at all the studied temperatures.

Image of FIG. 5.
FIG. 5.

Order parameters of C–C bonds from MD simulations at all the studied temperatures.

Tables

Generic image for table
Table I.

Experimental 1H-1H dipolar couplings from NMR of n-pentane and tcb in 5CB as a function of temperature and averaged 1H-1H dipolar couplings (in Hz) from MD simulations. The numbers in round brackets are the errors in Hz in the last one or two digits. The numbers in square brackets indicate the ratios calculated from the simulations.

Generic image for table
Table II.

Order parameters of pentane (solute) and of 5CB (liquid crystal solvent) in the presence of solute, obtained by MD simulation as a function of temperature.

Generic image for table
Table III.

Mean 13C–1H (carbon-geminal hydrogen) and 13C–13C dipolar couplings (in Hz) from MD simulations.

Loading

Article metrics loading...

/content/aip/journal/jcp/136/17/10.1063/1.4705271
2012-05-03
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/17/10.1063/1.4705271
10.1063/1.4705271
SEARCH_EXPAND_ITEM