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.
Labelling scheme used for nuclei in n-pentane.
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).
Order parameter from MD simulation as function of C–H bond position at all the studied temperatures.
Order parameters of C–C bonds from MD simulations at all the studied temperatures.
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.
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.
Mean 13C–1H (carbon-geminal hydrogen) and 13C–13C dipolar couplings (in Hz) from MD simulations.
Article metrics loading...
Full text loading...