title: Structure of liquid n-hexane.
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.
authors.affiliation: CNR-INFM CRS SOFT c/o Dipartimento di Fisica, Universita di Firenze, via G. Sansone 1, I-50019 Sesto Fiorentino, Italy.
authors.forename: G
authors.initials: G
authors.lastname: Venturi
authors.forename: F
authors.initials: F
authors.lastname: Formisano
authors.forename: G J
authors.initials: GJ
authors.lastname: Cuello
authors.forename: M R
authors.initials: MR
authors.lastname: Johnson
authors.forename: E
authors.initials: E
authors.lastname: Pellegrini
authors.forename: U
authors.initials: U
authors.lastname: Bafile
authors.forename: E
authors.initials: E
authors.lastname: Guarini
mesh_terms: D003198:Computer Simulation; D006586:Hexanes / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D033363:Neutron Diffraction; D011789:Quantum Theory; D013696:Temperature
chemical_list: D006586:Hexanes; C026385:n-hexane