期刊
JOURNAL OF CHEMICAL THERMODYNAMICS
卷 93, 期 -, 页码 424-429出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jct.2015.04.007
关键词
Diffusion coefficient; Molecular dynamics; Carbon dioxide; Water; Correlation; Geological applications
资金
- NPRP award from the Qatar National Research Fund (Qatar Foundation) [NPRP 6-1157-2-471]
- High Performance Computing Center of Texas AAMP
- M University at Qatar
An extensive study of the self-diffusion coefficients in the (H2O + CO2) mixture was carried out using atomistic molecular dynamics simulations. The conditions studied cover a wide range of temperatures (323.15 K <= T <= 1023.15 K) and pressures (200 MPa <= P <= 1000 MPa), of interest for geological and carbon sequestration applications. A combination of simple but accurate point charge force fields was employed, specifically the TIP4P/2005 for H2O and EPM2 for CO2. The simulations were found to be in good agreement with available experimental data at these high temperature and pressure conditions, but extend at conditions for which experiments have not been previously reported. The results were correlated with a generalized form of the Speedy-Angel (1976) relationship. The new phenomenological correlation is a function of pressure and temperature and is shown to reproduce all values to excellent accuracy. Thus, it can be used reliably for engineering calculations. (C) 2015 Elsevier Ltd. All rights reserved.
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