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CAGE: Software for a Critical Analysis of 2H Spin-Lattice Relaxation in Liquid Crystals

Lucia Calucci
Organization: CNR, Area della Ricerca di Pisa, Pisa, Italy
Marco Geppi
Organization: UniversitÓ degli Studi di Pisa, Pisa, Italy
Journal / Anthology

Journal of Chemical Information and Computer Sciences
Year: 201
Volume: 41
Page range: 1006-1014

A software package of Mathematica, aimed at the analysis of 2H NMR Zeeman (T_1Z) and qadrupolar (T_1Q) spin-lattice relaxation times in liquid crystals in terms of diffusional models, is presented. The models most commnly used to describe internal, overall, and collective motions in liquid-crystalline phases are considered, and dynamic parameters are obtained by means of either single point or global target approaches using simulation or fitting procedures. The sue of the software as a tool for highlighting the poroblems encountered in this kind of analysis as well as for dealing with such problems following suitable strategies is illustrated by means of applicatios to experimental 2H relaxation times of three different calamitic liquid crystals.

*Science > Physics > Crystallography