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.
Structure of liquid n-hexane / G. Venturi; F. Formisano; G. J. Cuello; M. R. Johnson; E. Pellegrini; U. Bafile; E. Guarini. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 131:(2009), pp. 1-9. [10.1063/1.3176413]
Structure of liquid n-hexane
GUARINI GRISALDI TAJA O DEL TAJA, ELEONORA
2009
Abstract
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.
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