• Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface 

      Trinh, Thuat; Vlugt, Thijs J.H.; Hagg, May-Britt; Kjelstrup, Signe; Bedeaux, Dick (Journal article; Peer reviewed, 2013)
      We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to ...