Dispersion coupling, molecular quantum

With the aim of quantitatively predicting the orientational order of rigid solutes of small dimensions dissolved in the nematic liquid crystal solvent, 4-n-pentyl-4 cyanobiphenyl (5CB), an atomistic molecular dynamics (MD) computer simulation has been applied. It is found that for the cases examined the alignment mechanism is dominated by steric and van der Waals dispersive forces. A computer simulation of the deuterium NMR spectra of molecules in a thin nematic cell has been carried out and the director distribution in the cell has been studied. An experiment for the direct estimation of an element of the order matrix from H NMR spectra of strongly dipolar coupled spins that is based on the multiple quantum spin state selected detection of single quantum transitions has been proposed. The experiment also enables obtaining nearly accurate starting dipolar... 

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