Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2 Academic Article

abstract

• 2015 2015 Taylor & Francis. Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO2 and of H2O in CO2 over a wide range of temperatures (298.15 K < T < 523.15 K) and pressures (5.0 MPa < P < 100.0 MPa), that are of interest to CO2 capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H2O (TIP4P/2005 and Exponential-6) and CO2 (elementary physical model 2 [EPM2], transferable potentials for phase equilibria [TraPPE], and Exponential-6) were tested. All force-field combinations qualitatively reproduce the trends of the experimental data for infinitely diluted H2O in CO2; however, TIP4P/2005-EPM2, TIP4P/2005-TraPPE and Exponential-6-Exponential-6 were found to be the most consistent. Additionally, for H2O compositions ranging from infinite dilution to, the Maxwell-Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.

authors

• Economou, Ioannis

published proceedings

• MOLECULAR PHYSICS

author list (cited authors)

• Moultos, O. A., Orozco, G. A., Tsimpanogiannis, I. N., Panagiotopoulos, A. Z., & Economou, I. G.

citation count

• 35

complete list of authors

• Moultos, Othonas A||Orozco, Gustavo A||Tsimpanogiannis, Ioannis N||Panagiotopoulos, Athanassios Z||Economou, Ioannis G

publication date

• September 2015

publisher

• Taylor & Francis  Publisher

published in

• Molecular Physics: An International Journal at the Interface Between Chemistry and Physics  Journal

keywords

• CO2
• Diffusion Coefficients
• Force-fields
• H2o
• Molecular Dynamics Simulation

Digital Object Identifier (DOI)

• 10.1080/00268976.2015.1023224

start page

• 2805

end page

• 2814

volume

• 113

issue

• 17-18

URL

• http://dx.doi.org/10.1080/00268976.2015.1023224