Molecular Dynamics Characterization of Polymer Confinement in Nanocomposite Catalytic Membranes
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Molecular modeling is used to characterize the first stage of the synthesis of nano-composite polymeric catalytic membranes, where a polymer is confined inside a layered material such as clay. Specifically, we focus on understanding the effect of confinement on the structure and dynamics of the polymer, and the diffusion and interactions of the K + cations present in the inorganic matrix with the polymer atoms. Classical molecular dynamics simulations are employed to study the structure and dynamics of poly-ethylene oxide (PEO) polymers inside of mica sheets with a gallery separation of 12.8 , at various polymer densities. Selected ab initio calculations performed in a single PEO chain yield atomic charge distribution and vibrational spectrum; the latter is compared with vibrational spectra obtained from the time evolution of the confined system.
Journal of New Materials for Electrochemical Systems
author list (cited authors)
Gu, Z., Sand, G., & Balbuena, P. B.
complete list of authors
Gu, Z||Sandí, G||Balbuena, PB