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document
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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
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