TY - JOUR
T1 - Structure, dynamics, and solvation in a disordered metal-organic coordination polymer
T2 - A multiscale study
AU - Jolley, Craig C.
AU - Lucon, Janice
AU - Uchida, Masaki
AU - Reichhardt, Courtney
AU - Vaughn, Mary J.
AU - Lafrance, Ben J.
AU - Douglas, Trevor
N1 - Funding Information:
This research was supported by grants from the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering DE-FG02-07ER46477. X-ray scattering was obtained at beamline 11-ID-B at the Advanced Photon Source (APS), Argonne National Laboratories, with the assistance of Karena Chapman. The APS is supported by the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. J. Lucon was supported in part by a National Science Foundation graduate research fellowship. DFT calculations were performed on the Louisiana Optical Network Initiative (LONI) Queen Bee cluster, and MD simulations used the Texas Advanced Computing Center (TACC) Ranger cluster; both were accessed through the NSF TeraGrid infrastructure.
PY - 2011/12/20
Y1 - 2011/12/20
N2 - 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.
AB - 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.
KW - Coordination polymer
KW - Molecular dynamics
KW - Quantum chemistry
UR - https://www.scopus.com/pages/publications/84855793814
U2 - 10.1080/00958972.2011.637555
DO - 10.1080/00958972.2011.637555
M3 - Article
AN - SCOPUS:84855793814
SN - 0095-8972
VL - 64
SP - 4301
EP - 4317
JO - Journal of Coordination Chemistry
JF - Journal of Coordination Chemistry
IS - 24
ER -