(382g) One-Dimensional Models As Reference States for Predicting Properties of Quasi-1D Inclusion Complexes | AIChE

(382g) One-Dimensional Models As Reference States for Predicting Properties of Quasi-1D Inclusion Complexes


Mansell, J. M. - Presenter, North Carolina State University
Santiso, E., NC State University
Gubbins, K. E., North Carolina State University
Nanotubes have received considerable interest over the past two decades for a wide range of technological applications, including optical displays, telecommunication, energy storage, composite structural materials, sensors,[1] and components of engineered tissue[2]. More recently, a new class of such materials has emerged in the form of complexes formed by the inclusion of nano-phases within small-diameter nanotubes.[3,4,5,6] In some cases, the included molecules are not stable outside of the nanotube at the observed temperature and pressure. The notion of employing such complexes in applications for which “empty” nanotubes have been considered constitutes an enormous expansion of the space within which to modulate the properties of a given nanotube, and thereby further optimize it for a desired application.

At present, data regarding the stability and properties of these complexes is very limited. Experimental isolation and characterization of single complexes is challenging, as is computational estimation of the properties of a large number of these complexes. Therefore, much of the available experimental data consists of spectroscopic measurements of inhomogeneous samples[3,5], while available computational data consists primarily of ground-state electronic properties of a small number of configurations[3,7]. The differing nature of these datasets complicates direct comparison.

Our group is working to develop methods of understanding generally applicable principles governing the properties of these complexes. Here, we will present methods we have developed whereby the thermodynamic properties of quasi-one-dimensional inclusion complexes can be predicted to first order from a small number of parameters, which in many cases may be readily found in the literature. We further propose methods whereby this first-order prediction may serve as a reference state for more accurate, perturbative solutions of those properties.


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