Paper Citing NAMD - Abstract
Jolley, Craig C.; Lucon, Janice; Uchida, Masaki; Reichhardt, Courtney; Vaughn, Mary J.; Lafrance, Ben J.; Douglas, Trevor
Structure, dynamics, and solvation in a disordered metal-organic coordination polymer: a multiscale study
JOURNAL OF COORDINATION CHEMISTRY, 64:4301-4317, 2011
Metal-organic coordination polymers are a growing class of technologically-important materials in which transition metal ions are connected by multitopic organic chelators to form a 3-D network structure. While the structures of many highly-ordered metal-organic frameworks have been determined, far less structural information is available about the more common disordered materials. Our study combines pair distribution function analysis from total X-ray scattering, ab initio quantum mechanical calculations, and all-atom molecular dynamics to explore the structure and dynamics of a poorly-ordered branched coordination polymer. The polymer structure is highly flexible and dynamic, and is dramatically affected by its solvation state, a finding with far-reaching implications for the incorporation of coordination polymers into nanocomposite materials.
