Dynamics Of Molecular Liquids Research Articles

Magnetic interactions between nitroxide free radicals and lanthanides or Cu2+ in liquids

Heisenberg exchange has been found in all previous work to be the dominant intermolecular magnetic interaction between paramagnetic species in solutions of low viscosity, and this conclusion is confirmed here in analysis of interactions between Cu2+ and a nitroxide free radical. Exchange between a fast relaxing metal ion and a slow relaxing radical contributes equally to the transverse and longitudinal relaxation probabilities, T−12 and T−11, of the radical. A new result that could be of significance in investigations of molecular dynamics in liquids is that dipole–dipole interactions between ions of the lanthanide series and free radicals are dominant in all conditions over Heisenberg exchange. In the liquid phase, Gd3+ is particularly effective in inducing free radical longitudinal relaxation.

Picosecond Spectroscopy of Molecular Dynamics in Liquids

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML ...Read More

Molecular dynamics of liquids in relation to the solid and gas phases as seen by neutron scattering

A short review is given on the results of neutron inelastic scattering studies of some simple liquids. The nature of the diffusion process is discussed from the standpoint of these experiments. A model is described for the centre-of-mass motion of a molecule, using which an attempt is made to incorporate both vibratory many-body behaviour at lower temperatures and binary collision behaviour at higher temperatures. An explicit expression is obtained for the diffusion constant. The rotational motion of the molecule is also incorporated in the model. Comparison with some experimental results on solids and on liquid propane is reported.