A neutron diffraction experiment on supercritical mixtures of water and CO2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO2 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 CO2 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 CO2 concentration is increased.
F., L.C., R., T., F., F., A., B., Bruni, F., R., M., et al. (2007). CO2-water supercritical mixtures: test of a potential model against neutron diraction data. JOURNAL OF MOLECULAR LIQUIDS, 136, 294-299 [10.1016/j.molliq.2007.08.011].
CO2-water supercritical mixtures: test of a potential model against neutron diraction data
BRUNI, Fabio;RICCI, Maria Antonietta;
2007-01-01
Abstract
A neutron diffraction experiment on supercritical mixtures of water and CO2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO2 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 CO2 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 CO2 concentration is increased.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
