Structural simulations of nanomaterials self-assembled from ionic macrocycles. | Zendy

Frank van Swol | Zendy; Craig J. Medforth | Zendy

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Structural simulations of nanomaterials self-assembled from ionic macrocycles.

Author(s) -

Frank van Swol,

Craig J. Medforth

Publication year - 2010

Language(s) - English

Resource type - Reports

DOI - 10.2172/1008138

Subject(s) - ionic bonding , nanomaterials , yukawa potential , ion , binary number , self assembly , chemical physics , nanotechnology , materials science , ionic liquid , monte carlo method , chemistry , physics , organic chemistry , arithmetic , mathematics , particle physics , catalysis , statistics

Recent research at Sandia has discovered a new class of organic binary ionic solids with tunable optical, electronic, and photochemical properties. These nanomaterials, consisting of a novel class of organic binary ionic solids, are currently being developed at Sandia for applications in batteries, supercapacitors, and solar energy technologies. They are composed of self-assembled oligomeric arrays of very large anions and large cations, but their crucial internal arrangement is thus far unknown. This report describes (a) the development of a relevant model of nonconvex particles decorated with ions interacting through short-ranged Yukawa potentials, and (b) the results of initial Monte Carlo simulations of the self-assembly binary ionic solids

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