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


  • 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.

published proceedings


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