CO2-water supercritical mixtures:: Test of a potential model against neutron diffraction data

被引：4
|
作者：
Lo Celso, F.
Triolo, R.
Ferrante, F.
Botti, A.
Bruni, F.
Mancinelli, R.
Ricci, M. A.
Soper, A. K.
机构：
[1] Univ Palermo, Dipartimento Chim Fis, I-90128 Palermo, Italy
[2] Univ Stud Roma Tre, Dipartimento Fis, I-00146 Rome, Italy
[3] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England
[4] UCL, Dept Phys & Astron, London WC1E 6BT, England
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2007年 / 136卷 / 03期
关键词：
neutron diffraction; molecular dynamics; supercritical fluids;
D O I：
10.1016/j.molliq.2007.08.011
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：294 / 299
页数：6
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