title: Hydration of Caffeine at High Temperature by Neutron Scattering and Simulation Studies.
abstract: The solvation of caffeine in water is examined with neutron diffraction experiments at 353 K. The experimental data, obtained by taking advantage of isotopic H/D substitution in water, were analyzed by empirical potential structure refinement (EPSR) in order to extract partial structure factors and site-site radial distribution functions. In parallel, molecular dynamics (MD) simulations were carried out to interpret the data and gain insight into the intermolecular interactions in the solutions and the solvation process. The results obtained with the two approaches evidence differences in the individual radial distribution functions, although both confirm the presence of caffeine stacks at this temperature. The two approaches point to different accessibility of water to the caffeine sites due to different stacking configurations.
authors.affiliation: Sincrotrone Trieste, Strada Statale 14 Km 163.5, Area Science Park, I-34149 Trieste, Italy.
authors.forename: L
authors.initials: L
authors.lastname: Tavagnacco
authors.affiliation: Department of Food Science, Stocking Hall, Cornell University , Ithaca, New York 14853, United States.
authors.forename: J W
authors.initials: JW
authors.lastname: Brady
authors.affiliation: Dipartimento di Scienze, Sezione di Nanoscienze, Università degli Studi "Roma Tre" , Via della Vasca Navale 84, 00146 Roma, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Bruni
authors.affiliation: STFC, ISIS Facility, Rutherford Appleton Laboratory , Didcot, Oxfordshire OX11 0QX, United Kingdom.
authors.forename: S
authors.initials: S
authors.lastname: Callear
authors.affiliation: Dipartimento di Scienze, Sezione di Nanoscienze, Università degli Studi "Roma Tre" , Via della Vasca Navale 84, 00146 Roma, Italy.
authors.forename: M A
authors.initials: MA
authors.lastname: Ricci
authors.affiliation: Collegium Sciences et Techniques, Université d'Orléans , Orléans, France.|IMPMC-Université Pierre et Marie Curie and CNRS , 4 Place Jussieu, F-75252 Paris- France.
authors.forename: M L
authors.initials: ML
authors.lastname: Saboungi
authors.affiliation: Sincrotrone Trieste, Strada Statale 14 Km 163.5, Area Science Park, I-34149 Trieste, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Cesàro
mesh_terms: D002110:Caffeine / Q000737:chemistry*; D006358:Hot Temperature; D056004:Molecular Dynamics Simulation; D009502:Neutrons; D012542:Scattering, Radiation; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D002110:Caffeine