Atomistic molecular dynamics simulations of H<sub>2</sub>O diffusivity in liquid and supercritical CO<sub>2</sub> Othonas A. Moultos Gustavo A. Orozco Ioannis N. Tsimpanogiannis Athanassios Z. Panagiotopoulos Ioannis G. Economou 10.6084/m9.figshare.1378882.v2 https://tandf.figshare.com/articles/journal_contribution/Atomistic_molecular_dynamics_simulations_of_H_sub_2_sub_O_diffusivity_in_liquid_and_supercritical_CO_sub_2_sub_/1378882 <div><p>Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO<sub>2</sub> and of H<sub>2</sub>O in CO<sub>2</sub> over a wide range of temperatures (298.15 K < <i>T</i> < 523.15 K) and pressures (5.0 MPa < <i>P</i> < 100.0 MPa), that are of interest to CO<sub>2</sub> capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H<sub>2</sub>O (TIP4P/2005 and Exponential-6) and CO<sub>2</sub> (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 H<sub>2</sub>O in CO<sub>2</sub>; however, TIP4P/2005–EPM2, TIP4P/2005–TraPPE and Exponential-6–Exponential-6 were found to be the most consistent. Additionally, for H<sub>2</sub>O compositions ranging from infinite dilution to , the Maxwell–Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.</p></div> 2015-10-08 13:46:37 H 2O diffusivity H 2O compositions epm exponential CO 2 H 2O TIP 4P TIP 4P CO 2 Molecular dynamics simulations