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The University of Southampton

Research project: Structure of aqueous metal salts in solution

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Describing the way molecular and ionic species interact in solution is notoriously difficult to probe using conventional analytical techniques. Total X-ray scattering and Empirical Potential Structure Refinement is a method that overcomes these difficulties and builds ensembles of molecules consistent with the experimental scattering data. These models can be interrogated to visualise and quantify the structural motifs present in the sample.

This is a general research theme involving a number of postgraduate and undergraduate projects. Total scattering allows us to probe the way disordered systems, such as aqueous solutions, behave as a function of concentration, temperature and time and has significant implications for explaining the way materials crystallise and rationalising their often-complex phase diagrams. 

This approach is effectively an underdetermined problem and relies on applying suitable model restraints and choosing simple systems to study. Recent examples include aqueous magnesium sulfate and nitrate solutions.

The measurement of total scattering data relies on the ability to reach high resolution, usually by employing a short wavelength X-ray source. In Southampton we have adapted a laboratory-based system to collect high quality data and often combine this with data from synchrotron and neutron sources.

Fig 1.

Spherical density plots derived from fitting the total scattering data from pure water (left) and magnesium sulfate (right). They highlight the differences the magnesium and sulfate ions induce in the structure surrounding a water molecule.

Related research groups

Characterisation and Analytics
Functional Inorganic, Materials and Supramolecular Chemistry
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