- document
-
Trinh, T.T. (author), Vlugt, T.J.H. (author), Hägg, M.B. (author), Bedeaux, D. (author), Kjelstrup, S. (author)Classical molecular dynamics simulations were performed to study the effect of pore width and surface charge in carbon mesoporous materials on adsorption and diffusion selectivities of CO2/H2 in a syngas-like mixture (mole fraction of CO2 = 0.30). The pore width of the graphite slit varied from 2.5 to 5.0 nm, while the temperature varied from...journal article 2014
- document
-
Trinh, T.T. (author), Vlugt, T.J.H. (author), Hägg, M.B. (author), Bedeaux, D. (author), Kjelstrup, S.H. (author)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 help enrich industrial off-gases in CO2, separating out H2. The temperature of the system in the simulation covered typical...journal article 2013