Metal-organic frameworks (MOFs) are a promising class of materials for carboncapture and sequestration. However, many MOFs are constrained by competitive
adsorption of other fluids, chiefly water. Molecular dynamics software offers a
complementary tool of analysis to experimental characterization of MOFs. MB-nrg
representations of carbon dioxide and water mixtures are coupled with force fields
to represent tetraamine-appended Mg(dobpdc), a MOF that effectively adsorbs
carbon in the presence of water.