I&EC 104 |
| Metal-organic framework-5 (MOF-5) consists of Zn4O centers with 1,4-benzenedicarboxylate linkers. MOF-5 has an extremely large surface area and therefore represents a promising medium for gas storage. We have included framework (and adsorbate) flexibility by combining a general force field for organic molecules with parameters that accurately model zincite (ZnO). Our molecular dynamics simulations of pure MOF-5 reproduce the experimental lattice parameter to within 0.2 Å. MOF-5 is stable with water contents as high as 2.3 % by mass, although the lattice parameter decreases with added water. Above 3.9 % water, the framework is not stable due to replacement of MOF O atoms by water O atoms in the ZnO4 tetrahedra. Results will also be presented for other Zn-based MOFs, demonstrating the potential of this method to serve as a screening tool to identify new MOFs that are less susceptible to decomposition in water. |
|
Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:50 AM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral
Division of Industrial & Engineering Chemistry |