Among electrolytes, alkali hydroxides play an important role.<br/>Recently, Hellström et al.[1] have used machine learning-based molecular dynamics to study NaOH solutions up to 19 M (0.333 molar fraction) and describe the first solvation shell of the cation.<br/>Here, we present newly experimentally obtained neutron and X-ray PDFs and compare them with neutron and X-ray PDFs computed via Molecular Dynamics based on classical non-polarizable and polarizable potentials for aqueous alkali hydroxide solutions up to 0.262 molar fraction for NaOH. We use ChemNetworks[2] to investigate the corresponding intermolecular speciations, from coordination sphere to more extended networks, and use them to rationalize resulting neutron and X-ray PDFs.<br/><br/>

Highly concentrated alkali hydroxide aqueous solutions: Classical force fields, speciation and their effects on neutron PDFs

255th National Meeting (2018)

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