Structural simulations of nanomaterials self-assembled from ionic macrocycles.

van Swol, Frank B. ; Medforth, Craig John (University of New Mexico, Albuquerque, NM)

Sandia National Laboratories

关键词: Solar Energy;    Cations;    14 Solar Energy;    Yukawa Potential;    Anions;   

DOI  :  10.2172/1008138
RP-ID  :  SAND2010-7014
RP-ID  :  AC04-94AL85000
RP-ID  :  1008138

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.