Diffraction Studies and Computer Simulations

Computer simulation studies of the structure of molten RTILs require suitable force fields of the constituent ions. Such a force field was supplied in the case of l-ethyl-3-methylimidazolium tetrachloroaluminate by Andrade et al. [32] and the molecular dynamics simulation was tested against the structure determined by 

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S. Destri, M. Pasini, W. Porzio, A. Gavezzotti and G. Filippini, X-ray diffraction studies and computer simulations of the crystal and molecular structure of 2,5-di-(9,9-dimethylfluoren-2-yl)-3,4-dihexyl-thiophene-l,1-dioxide, a photoluminescent material, Cryst. Growth Des., 3, 257 - 262 (2003). 

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