# Data sets for "Structure of molten NaCl and the decay of the pair-correlations"

Data sets used to prepare Figure 1 -14 in the Journal of Chemical Physics article entitled "Structure of molten NaCl and the decay of the pair-correlations." The data sets refer to the measured and simulated structure and thermodynamic properties of molten NaCl.

Cite this dataset as:

Salmon, P.,
Zeidler, A.,
2022.
*Data sets for "Structure of molten NaCl and the decay of the pair-correlations".*
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01165.

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## Data

Fig1_conditioning.agr

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Figure 1 shows the k-dependence of the singular values sigma_l (l = 1, 2 or 3) and the condition numbers kappa_2 and kappa_2' for the Faber-Ziman (FZ) (left column) and Bhatia-Thortnon (BT) (right column) partial structure factors.

Fig2_n0+newpim_v3.agr

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Figure 2 shows the temperature dependence of the atomic number density of the melt from experiment and from molecular dynamics simulations.

Fig3_totals.agr

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Figure 3 shows neutron total structure factors ^{35}F(k) and ^{nat}F(k) and the difference function Delta F(k) measured for NaCl at 1093 K compared to the x-ray total structure factor S_X(k) measured for NaCl at 1091~K. Also shown is the S_X(k) function measured for NaCl at 1083~K in the work of Ohno and Furukawa.

Fig4_sk_pim … forpaper_v2.agr

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Figure 4 shows the Faber-Ziman partial structure factors from the present diffraction work at T = 1093 K, the neutron diffraction work of Biggin and Enderby at T = 1148 K and the polarizable ion model (PIM) simulation at T = 1100 K.

Fig5a_snn+expt+fit_v2.agr

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Figure 5a shows the BT partial structure factor S^{BT}_{NN}(k) from experiment at T = 1100 K and the PIM simulation at T = 1100 K. Also shown is the breakdown of the simulated function into its contributions from the weighted Faber-Ziman partial structure factors S^{FZ}_{ClCl}(k), S^{FZ}_{NaCl}(k) and S^{FZ}_{NaNa}(k). The inset highlights the measured and simulated BT functions at low-k, plotted as a function of k^2 in order to extract the low-order moments by fitting a straight line.

Fig5b_scc+expt … ected+fit_v2.agr

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Figure 5b shows the BT partial structure factor S^{BT}_{CC}(k) from experiment at T = 1100 K and the PIM simulation at T = 1100 K. Also shown is the breakdown of the simulated function into its contributions from the weighted Faber-Ziman partial structure factors S^{FZ}_{ClCl}(k), S^{FZ}_{NaCl}(k) and S^{FZ}_{NaNa}(k). The inset highlights the measured and simulated BT functions at low-k, plotted as a function of k^2 in order to extract the low-order moments by fitting a straight line.

Fig5c_snc+expt+fit_v2.agr

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Figure 5b shows the BT partial structure factor S^{BT}_{NC}(k) from experiment at T = 1100 K and the PIM simulation at T = 1100 K. Also shown is the breakdown of the simulated function into its contributions from the weighted Faber-Ziman partial structure factors S^{FZ}_{ClCl}(k), S^{FZ}_{NaCl}(k) and S^{FZ}_{NaNa}(k). The inset highlights the measured and simulated BT functions at low-k, plotted as a function of k^2 in order to extract the low-order moments by fitting a straight line.

Fig6_rdf_pim+expt_forpaper_v4.agr

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Figure 6 shows the partial pair-distribution functions from the present diffraction work at T = 1093 K, the neutron diffraction work of Biggin and Enderby at T = 1148 K and the PIM simulation at T = 1100 K.

Fig8_bt_moments_1100k.agr

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Figure 8 shows the running moments ^{run}M_{IJ}^(0)(r_{max}) from the PIM simulations at T = 1100 K for IJ= NN, CC and NC.

Fig9_compress+expt_v3.agr

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Figure 9 shows the temperature dependence of the isothermal compressibility.

Fig10_sal_2rim+pim_v3.agr

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Figure 10 shows the Faber-Ziman partial structure factors calculated for molten NaCl at T=1100 K using the PIM, rigid ion model 1 (RIM1) and rigid ion model 2 (RIM2).

Fig11a_snn+expt_rim+pim+inset_v2.agr

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Figure 11a shows the number-number Bhatia-Thornton partial structure factor calculated for molten NaCl at T = 1100 K using the PIM, RIM1 and RIM2. Also shown is the function measured in the present diffraction work. The inset zooms into the low-k region of the simulated and measured functions.

Fig11b_scc+expt_rim+pim_v2.agr

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Figure 11b shows the concentration-concentration Bhatia-Thornton partial structure factor calculated for molten NaCl at T = 1100 K using the PIM, RIM1 and RIM2. Also shown is the function measured in the present diffraction work. The inset zooms into the low-k region of the simulated and measured functions.

Fig11c_snc+expt_rim+pim_v2.agr

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Figure 11c shows the number-concentration Bhatia-Thornton partial structure factor calculated for molten NaCl at T = 1100 K using the PIM, RIM1 and RIM2. Also shown is the function measured in the present diffraction work.

Fig12_rh_rim2+fits_v2.agr

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Figure 12 shows the total pair correlation functions obtained from the RIM2 simulations at T = 1100 K.

Fig13a_rhnn_4t.agr

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Figure 13a shows the temperature dependence of the BT total pair-correlation function rh^{BT}_{NN}(r) from the PIM simulations fitted to Eq.~(42).

Fig13b_rhcc_4t.agr

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Figure 13b shows the temperature dependence of the BT total pair-correlation function rh^{BT}_{CC}(r) from the PIM simulations fitted to Eq.~(42).

Fig13c_rhnc_4t.agr

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Figure 13c shows the temperature dependence of the BT total pair-correlation function rh^{BT}_{NC}(r) from the PIM simulations fitted to Eq.~(42).

Fig14_ero_fits_v2.agr

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Figure 14 shows the temperature dependence of the decay length [a_0^{IJ}]^{-1} of Eq.~(42). The values from the PIM simulations at several different temperatures are compared to the values from the diffraction experiment at T = 1093 K.

Fig7a_gnn_v3.jpg

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Figure 7a shows the Bhatia-Thornton partial pair-distribution function g^{BT}_{NN}(r) from the present diffraction work and from the PIM simulation. Also shown is the breakdown of the simulated function into its contributions from the weighted g_{NaCl}(r), g_{ClCl}(r) and g_{NaNa}(r) functions.

Fig7b_gcc_v3.jpg

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Figure 7b shows the Bhatia-Thornton partial pair-distribution function g^{BT}_{CC}(r) from the present diffraction work and from the PIM simulation. Also shown is the breakdown of the simulated function into its contributions from the weighted g_{NaCl}(r), g_{ClCl}(r) and g_{NaNa}(r) functions.

Fig7c_gnc_v3.jpg

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Figure 7c shows the Bhatia-Thornton partial pair-distribution function g^{BT}_{NC}(r) from the present diffraction work and from the PIM simulation. Also shown is the breakdown of the simulated function into its contributions from the weighted g_{NaCl}(r), g_{ClCl}(r) and g_{NaNa}(r) functions.

## Coverage

Collection date(s):

From 7 May 2007 to 23 June 2022

## Documentation

Data collection method:

The data sets were collected using the methods described in the published paper.

Data processing and preparation activities:

The data sets were analysed using the methods described in the published paper.

Technical details and requirements:

The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.

Additional information:

The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.

Methodology link:

Zeidler, A., Salmon, P. S., Usuki, T., Kohara, S., Fischer, H. E., and Wilson, M.,
2022.
Structure of molten NaCl and the decay of the pair-correlations.
*The Journal of Chemical Physics*, 157(9), 094504.
Available from: https://doi.org/10.1063/5.0107620.

## Funders

Engineering and Physical Sciences Research Council

https://doi.org/10.13039/501100000266

Glassy and Liquid Networks: Deformability and Manipulation

EP/G008795/1

Japan Society for the Promotion of Science

https://doi.org/10.13039/501100001691

Grant

20H02430

Japan Society for the Promotion of Science

https://doi.org/10.13039/501100001691

Grant

16H03903

## Publication details

Publication date: 26 August 2022

by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01165

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1165

## Related papers and books

Zeidler, A., Salmon, P. S., Usuki, T., Kohara, S., Fischer, H. E., and Wilson, M.,
2022.
Structure of molten NaCl and the decay of the pair-correlations.
*The Journal of Chemical Physics*, 157(9), 094504.
Available from: https://doi.org/10.1063/5.0107620.

## Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Philip Salmon

Faculty of Science

Physics

Research Centres & Institutes

Centre for Nanoscience and Nanotechnology