6533b850fe1ef96bd12a8338
RESEARCH PRODUCT
CO(2)-water supercritical mixtures: Test of a potential model against neutron diffraction data
F. Lo CelsoA. BottiFrancesco FerranteFabio BruniR. MancinelliRoberto TrioloA. K. SoperA. K. SoperMaria Antonietta Riccisubject
supercritical fluidChemistryNeutron diffractionAnalytical chemistryThermodynamicsRadial distributionCondensed Matter PhysicsAtomic and Molecular Physics and OpticsSupercritical fluidElectronic Optical and Magnetic MaterialsMolecular dynamicsneutron diffractionMaterials ChemistryAstrophysics::Earth and Planetary AstrophysicsPhysical and Theoretical ChemistryPhysics::Atmospheric and Oceanic PhysicsSpectroscopydescription
Abstract A neutron diffraction experiment on supercritical mixtures of water and CO 2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO 2 radial distribution functions are compared with those calculated by a Molecular Dynamics simulation performed by using the TIPS2 and EPM-M potential models for water and CO 2 respectively. It is found that the Molecular Dynamics simulation reproduces the overall shape of the site–site radial distribution functions, although missing a few subtle changes brought along when the CO 2 concentration is increased.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-12-01 |