Chromonic phase behaviour based on planar discs functionalized with EO (ethylenoxy) groups

Lead Research Organisation: University of Manchester
Department Name: Chem Eng and Analytical Science

Abstract

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Description Chromonic molecules have a tendency to form stacks and these stacks, in turn, self-organise to form more complex phases. Commonly found dyes are chromonics as are a range of biological molecules, such as chromalin. Previous research has focussed on ionic chromonics, but this grant instead looked an the non-ionic variety. Our main results were that we were able to synthesis non-ionic chromonics at Hull and experimentally determine their phase behaviour (Hull and Manchester). We then modelled the association via molecular dynamics simulation, using both atomistic and coarse-grained simulation methods. We were able to look at the detailed organisation of the molecules and were able to extract the thermodynamics of association, both enthalpic and entropic contributions. Both effects had a roughly equal contribution, unlike the association of normal surfactants which is largely entropy driven.
Exploitation Route The molecular dynamics and coarse grained methodologies have already been used extended by other workers, and the synthetic routes are also of use to organic chemists.
Sectors Agriculture, Food and Drink,Chemicals,Healthcare
 
Description The isodesmic analysis developed in this project has now been applied to the liquid-liquid extraction of metals. In particular, we have a recent collaboration with the National Nuclear Laboratory where we apply these ideas to the extraction of long-lived actinides from the residue of a nuclear reactor cycle. Our plan is to introduce these methods into the flowsheet models. this application took place in 2022 so it is too early to report impacts.
First Year Of Impact 2022
 
Title Isodesmic aggregation models in structured liquids 
Description In the course of this research, we studied the aggregation of chromonic molecules. We applied, for the first time, Wertheim's association model to this process and thereby found that the aggregation was essentially isodesmic in nature and also obtained a number thermodynamic quantities related to this process. Since then, however, we have been studying aggregation for other systems, such as that of metal complexes extracted into organic phases, and we have found, using similar techniques, that the same model holds. In current flowsheet models of liquid-liquid extraction, such aggregation is taken into account by introducing new chemical compounds into the description. In our view it is both more elegant and more correct to regard these as a distributions of clusters and predict their properties by this isodesmic model. 
Type Of Material Improvements to research infrastructure 
Year Produced 2015 
Provided To Others? Yes  
Impact To date very little, but we have only very recently applied these ideas to the the liquid-liquid extraction of metals, particularly as related to such rpocessed used in the nuclear industry.