Structure of liquid n-hexane.

The structure of deuterated liquid n-hexane has been investigated at room temperature by neutron diffraction and molecular dynamics simulations. By carrying out a careful analysis of the measurements, experimental data were obtained in very good agreement with the simulated data. This allowed a thorough analysis of the simulation results aiming at the evaluation of the partial, intra-, and intermolecular components of the n-hexane structure. We finally compare the intramolecular differential cross sections calculated from the most probable n-hexane molecular configurations with the measured and simulated data.