Data sets for "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures"

Data sets used to prepare Figures 1-11, 13-16, 18-19, 21-23, 25-26, 28, 30-31, S1-S9 and S12 in the Journal of Chemical Physics article entitled "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures." The data sets refer to the structure and dynamics of a solution of 5 molal NaCl in heavy water (D2O).

Subjects:
Chemical reaction dynamics and mechanisms
Energy
Facility Development

Cite this dataset as:
Salmon, P., Zeidler, A., 2021. Data sets for "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01054.

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Data

Fig1_EOS_MD … vs_Potter_v2.agr
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Figure 1 shows the equation of state for a solution of 5 molal NaCl in D2O.

Fig2_Fofq_Ti-Zr_cell_v3.agr
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Figure 2 shows the total structure factors F(Q) for solutions of 5 molal (a) Na^{nat}Cl in D2O and (b) Na^{37}Cl in D2O.

Fig3_Fofq_PE_press_v4.agr
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Figure 3 shows the total structure factors F(Q) for solutions of 5 molal (a) Na^{35}Cl in D2O and (b) Na^{mix}Cl in D2O.

Fig4_Gofr_v4.agr
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Figure 4 shows the total pair-distribution functions G(r) for solutions of 5 molal (a) Na^{35}Cl in D2O and (b) Na^{nat}Cl in D2O.

Fig5_Delta_fofq_v6.agr
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Figure 5 shows the difference functions Delta F_{Cl}(Q) for solutions of 5 molal NaCl in D2O as measured using (a) the PE press or (b) the Ti-Zr cell.

Fig6_Delta … Ti-Zr_cell_v3.agr
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Figure 6 shows the difference functions Delta G_{Cl}(r) for solutions of 5 molal NaCl in D2O as measured using the Ti-Zr cell.

Fig7_Delta … PE_press_v4.agr
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Figure 7 shows the difference functions Delta G_{Cl}(r) for solutions of 5 molal NaCl in D2O as measured using the Paris-Edinburgh press.

Fig8_Delta_gofr_focus_v2.agr
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Figure 8 shows the dependence of the difference function Delta G_{Cl}(r)-Delta G_{Cl}(0) on (a) temperature at 0.1 kbar versus (b) pressure at 423 K for a solution of 5 molal NaCl in D2O as measured using the Ti-Zr cell.

Fig9_Cl-X_gofrs_v3.agr
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Figure 9 shows the dependence of the simulated partial pair-distribution functions g_{ClD}(r) and g_{ClO}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig11_solvation_BAD_v4.agr
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Figure 11 shows the dependence of the simulated Cl-D-D, Cl-O-D and Na-O-M bond-angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig13_Na-X_gofrs_v3.agr
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Figure 13 shows the dependence of the simulated partial pair-distribution functions g_{NaO}(r) and g_{NaD}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig14_Na-Cl_gofrs_v3.agr
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Figure 14 shows the dependence of the simulated partial pair-distribution functions g_{NaCl}(r), g_{NaNa}(r) and g_{ClCl}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig15_Na-Cl_speciation.agr
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Figure 15 shows the dependence of the fraction of Na^+ ions with zero, one, two or three nearest-neighbor Cl^- ions, as obtained from the simulations, on (a) temperature at 0 kbar versus (b) pressure at 423 K.

Fig16_NaNa_pairing_T.agr
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Figure 16 shows the temperature dependence of the fraction of sodium ion pairs that share the listed numbers of water molecules and/or chloride ions, as obtained from the simulations. The sodium ion separation is either (a) < 4.06 A or (b) < 4.9 A.

Fig21_Cl-D2O_sharing.agr
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Figure 21 shows the dependence of the fraction of chloride ion pairs obtained from the simulations that share the listed numbers of water molecules on (a) temperature at 0 kbar versus (b) pressure at 423 K.

Fig22_water_gofrs_v3.agr
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Figure 22 shows the dependence of the simulated partial pair-distribution functions g_{OD}(r), g_{DD}(r) and g_{OO}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig25_cage … elation_times_v6.agr
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Figure 25 shows the dependence of the residence time tau_{alpha}^{out} (alpha =Na or Cl) obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K.

Fig26_diffusion_coeffs_v2.agr
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Figure 26 shows the dependence of the self-diffusion coefficients D_{alpha} (alpha = Na, Cl or D2O) obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K.

Fig30_cageNaO-comp_v2.agr
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Figure 30 gives a comparison of the simulated cage-correlation functions C^{in-out}_{Na}(t), C^{out}_{Na}(t) and [C^{out}_{Na}(t)]^2 describing the exchange of water molecules at the Na^+ ion for several state points.

Fig31_alpha_vs_T_and_p_v3.agr
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Figure 31 shows the dependence of the ratio tau_{Na}^{out} / tau_{Na}^{in-out} obtained from the simulations for water exchange at the Na^+ ion on temperature at 0 kbar versus pressure at 423 K.

FigS1_Delta_gofr_MD_v2.agr
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Figure S1 shows the pressure dependence of the simulated difference function Delta G_{Cl}(r)-Delta G_{Cl}(0) for a solution of 5 molal NaCl in D2O at 423 K.

FigS4_Na-Cl_running_CN_v2.agr
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Figure S4 shows the dependence of the running coordination number n_{NaCl} = n_{ClNa} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K.

FigS5_cation_BAD.agr
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Figure S5 shows the dependence of the simulated Na-Cl-Na and Cl-Na-Cl bond angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

FigS6_Na-O-Na_BADs.agr
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Figure S6 shows the dependence of the simulated Na-O-Na bond angle distribution on (a) temperature at 0 kbar versus (b) pressure at 423 K.

FigS7_O-O_running_CN_v2.agr
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Figure S7 shows the dependence of the running coordination number n_{OO} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K.

FigS8a_cageoutNaO-temperature.agr
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Figure S8(a) shows the temperature dependence of the simulated cage correlation function C^{out}_{Na}(t) at 0 kbar.

FigS8b_cageoutClH-temperature.agr
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Figure S8(b) shows the temperature dependence of the simulated cage correlation function C^{out}_{Cl}(t) at 0 kbar.

FigS9a_cageoutNaO-pressure.agr
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Figure S9(a) shows the pressure dependence of the simulated cage correlation function C^{out}_{Na}(t) at 423 K.

FigS9b_cageoutClH-pressure.agr
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Figure S9(b) shows the pressure dependence of the simulated cage correlation function C^{out}_{Cl}(t) at 423 K.

FigS12_FT_of_Cl-O_Cl-D.agr
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Figure S12 shows the temperature and pressure dependence of the contributions to the Delta F_{Cl}(Q) functions from A[S_{ClD}(Q)-1] and B[S_{ClO}(Q)-1] where A = 11.16 mbarn and B = 4.86 mbarn.

Fig10_Na_and_Cl_CNs_v4.agr
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Figure 10 shows the dependence of the coordination numbers n_{NaO}, n_{ClD}, n_{NaCl} = n_{ClNa}, n_{Na} = n_{NaO} + n_{NaCl} and n_{Cl} = n_{ClD} + n_{ClNa} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K.

Fig18_NaNa_pairing_p.agr
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Figure 18 shows the pressure dependence obtained from the simulations of the fraction of Na^+ ion pairs that share the listed numbers of water molecules and/or chloride ions.

Fig19_anion_BAD_v3.agr
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Figure 19 shows the dependence of the simulated O-O-O, O-Cl-O and Cl-O-Cl bond-angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K.

Fig23_OOD_BAD_v2.agr
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Figure 23 shows the dependence of the simulated O-O-D bond-angle distribution on (a) temperature at 0 kbar versus (b) pressure at 423 K.

FigS2a_Cl-D_running_CN_v3.agr
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Figure S2a shows the dependence of the running coordination number n_{ClD} obtained from the simulations on (a) temperature at 0 kbar versus (c) pressure at 423 K.

FigS2b_Cl-O_running_CN_v3.agr
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Figure S2b shows the dependence of the running coordination number n_{ClO} obtained from the simulations on (b) temperature at 0 kbar versus (d) pressure at 423 K.

FigS3a_Na-O_running_CN_v3.agr
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Figure S3a shows the dependence of the running coordination number n_{NaO} obtained from the simulations on (a) temperature at 0 kbar versus (c) pressure at 423 K.

FigS3b_Na-D_running_CN_v4.agr
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Figure S3b shows the dependence of the running coordination number n_{NaD}/2 obtained from the simulations on (b) temperature at 0 kbar versus (d) pressure at 423 K.

Fig28a_H-bond_or_not_T_v3.agr
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Figure 28a shows the dependence of the coordination numbers n_{ClO} and n_{OO} for hydrogen-bonded versus non hydrogen-bonded configurations obtained from the simulations on temperature at 0 kbar.

Fig28b_H-bond_or_not_p_v3.agr
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Figure 28b shows the dependence of the coordination numbers n_{ClO} and n_{OO} for hydrogen-bonded versus non hydrogen-bonded configurations obtained from the simulations on pressure at 423 K.

Creators

Philip Salmon
University of Bath

Anita Zeidler
University of Bath

Contributors

Mathieu Salanne
Work Package Leader
Sorbonne Université

University of Bath
Rights Holder

Coverage

Collection date(s):

From 27 February 2013 to 24 July 2021

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.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Network Structures: from Fundamentals to Functionality
EP/J009741/1

Institut Laue-Langevin

Structure of Geological Fluids
Collaboration Agreement ILL-1353.1

Structure of Geological Fluids
Collaboration Agreement ILL-1353.1

Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152

Publication details

Publication date: 11 November 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01054

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1054

Related papers and books

http://10.1063/5.0067166

Contact information

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

Contact person: Philip Salmon

Departments:

Faculty of Science
Physics

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
Water Innovation and Research Centre (WIRC)