AI Article Synopsis
- The study uses quantum molecular dynamics simulations to analyze the structural and vibrational properties of aqueous solutions of LiOH, NaOH, and KOH at concentrations of 1 to 10M, focusing on how these properties change with solute concentration.
- Key computational methods employed include partial radial distribution functions, neutron/x-ray structure factors, and analysis of vibrational spectra and electrical conductivity through Fourier transforms of autocorrelation functions.
- Results indicate that larger ion sizes and higher concentrations disrupt water's hydrogen-bond network, leading to disordered hydration shells; findings validate previously published neutron data and can inform future experimental work.
Article Abstract
Structural and vibrational properties of aqueous solutions of alkali hydroxides (LiOH, NaOH, and KOH) are computed using quantum molecular dynamics simulations for solute concentrations ranging between 1 and 10M. Element-resolved partial radial distribution functions, neutron and x-ray structure factors, and angular distribution functions are computed for the three hydroxide solutions as a function of concentration. The vibrational spectra and frequency-dependent conductivity are computed from the Fourier transforms of velocity autocorrelation and current autocorrelation functions. Our results for the structure are validated with the available neutron data for 17M concentration of NaOH in water [Semrouni et al., Phys. Chem. Chem. Phys. 21, 6828 (2019)]. We found that the larger ionic radius [rLi+
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http://dx.doi.org/10.1063/5.0186058 DOI Listing Publication Analysis
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Article Synopsis
- The study uses quantum molecular dynamics simulations to analyze the structural and vibrational properties of aqueous solutions of LiOH, NaOH, and KOH at concentrations of 1 to 10M, focusing on how these properties change with solute concentration.
- Key computational methods employed include partial radial distribution functions, neutron/x-ray structure factors, and analysis of vibrational spectra and electrical conductivity through Fourier transforms of autocorrelation functions.
- Results indicate that larger ion sizes and higher concentrations disrupt water's hydrogen-bond network, leading to disordered hydration shells; findings validate previously published neutron data and can inform future experimental work.
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