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

1165 82 16170 3 53909 document 16170 Fig1_conditioning.agr text/plain 3c3ecb8a84c050ca9b2ffd5c3b5b1df5 MD5 109287 2022-07-04 09:29:33 https://researchdata.bath.ac.uk/1165/1/Fig1_conditioning.agr 1165 1 1 text/plain other 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. en public cc_by

Fig1_conditioning.agr

data 16171 2 53911 document 16171 Fig2_n0+newpim_v3.agr text/plain c18a522c6f1e701c28e3443b371ad080 MD5 35023 2022-07-04 09:32:14 https://researchdata.bath.ac.uk/1165/2/Fig2_n0%2Bnewpim_v3.agr 1165 2 2 text/plain other Figure 2 shows the temperature dependence of the atomic number density of the melt from experiment and from molecular dynamics simulations. en public cc_by

Fig2_n0+newpim_v3.agr

data 16172 3 53913 document 16172 Fig3_totals.agr text/plain 2a217e4ec584017693096b73f8aa4721 MD5 50620 2022-07-04 09:33:11 https://researchdata.bath.ac.uk/1165/3/Fig3_totals.agr 1165 3 3 text/plain other 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. en public cc_by

Fig3_totals.agr

data 16173 2 53915 document 16173 Fig4_sk_pim_expt+newpim_forpaper_v2.agr text/plain 88f13e67e41c45ceb7166cd1b8d38323 MD5 171052 2022-07-04 09:34:36 https://researchdata.bath.ac.uk/1165/4/Fig4_sk_pim_expt%2Bnewpim_forpaper_v2.agr 1165 4 4 text/plain other 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. en public cc_by

Fig4_sk_pim_expt+newpim_forpaper_v2.agr

data 16174 3 53917 document 16174 Fig5a_snn+expt+fit_v2.agr text/plain 14cabc63887572b388435ce123423821 MD5 86230 2022-07-04 09:35:57 https://researchdata.bath.ac.uk/1165/5/Fig5a_snn%2Bexpt%2Bfit_v2.agr 1165 5 5 text/plain other 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. en public cc_by

Fig5a_snn+expt+fit_v2.agr

data 16175 3 53919 document 16175 Fig5b_scc+expt_corrected+fit_v2.agr text/plain bd3c013b63ee26fbb91867441381a3ef MD5 87968 2022-07-04 09:39:23 https://researchdata.bath.ac.uk/1165/6/Fig5b_scc%2Bexpt_corrected%2Bfit_v2.agr 1165 6 6 text/plain other 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. en public cc_by

Fig5b_scc+expt_corrected+fit_v2.agr

data 16176 3 53921 document 16176 Fig5c_snc+expt+fit_v2.agr text/plain ee8dcf9072b28bc965426f60ec5b4adc MD5 86051 2022-07-04 09:40:01 https://researchdata.bath.ac.uk/1165/7/Fig5c_snc%2Bexpt%2Bfit_v2.agr 1165 7 7 text/plain other 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. en public cc_by

Fig5c_snc+expt+fit_v2.agr

data 16177 2 53923 document 16177 Fig6_rdf_pim+expt_forpaper_v4.agr text/plain 73828c7abc463ffa827e245ad693b44a MD5 917945 2022-07-04 09:40:54 https://researchdata.bath.ac.uk/1165/8/Fig6_rdf_pim%2Bexpt_forpaper_v4.agr 1165 8 8 text/plain other 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. en public cc_by

Fig6_rdf_pim+expt_forpaper_v4.agr

data 16181 2 53931 document 16181 Fig8_bt_moments_1100k.agr text/plain e3c9a0272ec43265d2bc53fed37e0467 MD5 185554 2022-07-04 09:45:15 https://researchdata.bath.ac.uk/1165/12/Fig8_bt_moments_1100k.agr 1165 12 12 text/plain other 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. en public cc_by

Fig8_bt_moments_1100k.agr

data 16182 2 53933 document 16182 Fig9_compress+expt_v3.agr text/plain 39dbc7f1a852b519e471053a18fe1a56 MD5 40764 2022-07-04 09:46:37 https://researchdata.bath.ac.uk/1165/13/Fig9_compress%2Bexpt_v3.agr 1165 13 13 text/plain other Figure 9 shows the temperature dependence of the isothermal compressibility. en public cc_by

Fig9_compress+expt_v3.agr

data 16183 2 53935 document 16183 Fig10_sal_2rim+pim_v3.agr text/plain fbd39c349a7e05fb8a1f48d917c0c95f MD5 141981 2022-07-04 09:47:35 https://researchdata.bath.ac.uk/1165/14/Fig10_sal_2rim%2Bpim_v3.agr 1165 14 14 text/plain other 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). en public cc_by

Fig10_sal_2rim+pim_v3.agr

data 16184 3 53937 document 16184 Fig11a_snn+expt_rim+pim+inset_v2.agr text/plain 2e0c855dce45b17d606abb740c1e80ce MD5 140882 2022-07-04 09:49:02 https://researchdata.bath.ac.uk/1165/15/Fig11a_snn%2Bexpt_rim%2Bpim%2Binset_v2.agr 1165 15 15 text/plain other 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. en public cc_by

Fig11a_snn+expt_rim+pim+inset_v2.agr

data 16185 3 53939 document 16185 Fig11b_scc+expt_rim+pim_v2.agr text/plain d271cd3b6cf98e6202e09c5fe58a174e MD5 140099 2022-07-04 09:54:31 https://researchdata.bath.ac.uk/1165/16/Fig11b_scc%2Bexpt_rim%2Bpim_v2.agr 1165 16 16 text/plain other 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. en public cc_by

Fig11b_scc+expt_rim+pim_v2.agr

data 16186 3 53941 document 16186 Fig11c_snc+expt_rim+pim_v2.agr text/plain cc7b28f6a6c67d2e0d9b40020c99229f MD5 107392 2022-07-04 09:55:38 https://researchdata.bath.ac.uk/1165/17/Fig11c_snc%2Bexpt_rim%2Bpim_v2.agr 1165 17 17 text/plain other 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. en public cc_by

Fig11c_snc+expt_rim+pim_v2.agr

data 16187 2 53943 document 16187 Fig12_rh_rim2+fits_v2.agr text/plain d836b1f081019a79b1edce44ea91ed6e MD5 459550 2022-07-04 09:56:37 https://researchdata.bath.ac.uk/1165/18/Fig12_rh_rim2%2Bfits_v2.agr 1165 18 18 text/plain other Figure 12 shows the total pair correlation functions obtained from the RIM2 simulations at T = 1100 K. en public cc_by

Fig12_rh_rim2+fits_v2.agr

data 16188 2 53945 document 16188 Fig13a_rhnn_4t.agr text/plain c8c5e6d5097e790dc511b3dcbe5642d6 MD5 351132 2022-07-04 09:58:07 https://researchdata.bath.ac.uk/1165/19/Fig13a_rhnn_4t.agr 1165 19 19 text/plain other 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). en public cc_by

Fig13a_rhnn_4t.agr

data 16189 2 53947 document 16189 Fig13b_rhcc_4t.agr text/plain 99c599791b3164e0ac54878ca8672517 MD5 332948 2022-07-04 09:59:34 https://researchdata.bath.ac.uk/1165/20/Fig13b_rhcc_4t.agr 1165 20 20 text/plain other 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). en public cc_by

Fig13b_rhcc_4t.agr

data 16190 2 53949 document 16190 Fig13c_rhnc_4t.agr text/plain 16c5eb035bf15de148d3c5e4c20c54a2 MD5 341521 2022-07-04 10:00:05 https://researchdata.bath.ac.uk/1165/21/Fig13c_rhnc_4t.agr 1165 21 21 text/plain other 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). en public cc_by

Fig13c_rhnc_4t.agr

data 16191 2 53951 document 16191 Fig14_ero_fits_v2.agr text/plain 32bafe1ccc288679340e9e358abba13f MD5 18675 2022-07-04 10:00:32 https://researchdata.bath.ac.uk/1165/22/Fig14_ero_fits_v2.agr 1165 22 22 text/plain other 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. en public cc_by

Fig14_ero_fits_v2.agr

data 16243 2 54312 document 16243 Fig7a_gnn_v3.jpg image/jpeg f48f32a8e7d7d930f7858dac42d16029 MD5 281361 2022-07-27 10:35:05 https://researchdata.bath.ac.uk/1165/23/Fig7a_gnn_v3.jpg 1165 23 23 image/jpeg other 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. en public cc_by

Fig7a_gnn_v3.jpg

data 16244 2 54314 document 16244 Fig7b_gcc_v3.jpg image/jpeg 4dd4b68a74639e2aefe786c1ca6224c2 MD5 298168 2022-07-27 10:35:28 https://researchdata.bath.ac.uk/1165/24/Fig7b_gcc_v3.jpg 1165 24 24 image/jpeg other 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. en public cc_by

Fig7b_gcc_v3.jpg

data 16245 2 54316 document 16245 Fig7c_gnc_v3.jpg image/jpeg 4683b63cd70808c9b426f40357019c35 MD5 324309 2022-07-27 10:35:48 https://researchdata.bath.ac.uk/1165/25/Fig7c_gnc_v3.jpg 1165 25 25 image/jpeg other 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. en public cc_by

Fig7c_gnc_v3.jpg

data 16246 2 54322 document 16246 lightbox.jpg image/png 989a2097b6f20dea6aef4bc23dc71377 MD5 64316 2022-07-27 10:45:24 https://researchdata.bath.ac.uk/1165/26/lightbox.jpg 1165 26 26 image/png other Thumbnails conversion from other to thumbnail_lightbox en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16244 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16244 http://eprints.org/relation/issmallThumbnailVersionOf https://researchdata.bath.ac.uk/id/document/16244 archive 479 disk0/00/00/11/65 2022-08-26 10:47:44 2025-03-01 05:52:07 2022-08-26 10:47:44 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath TRUE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE WorkPackageLeader Wilson Mark mark.wilson@chem.ox.ac.uk 0000-0003-4599-7943 University of Oxford Data sets for "Structure of molten NaCl and the decay of the pair-correlations" BS0010 BS0050 CM0040 EM0050 GE0030 dept_physics Molten NaCl, neutron diffraction, x-ray diffraction, molecular dynamics, pair-correlation functions, thermodynamics The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots. 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. 2022-08-26 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/G008795/1 Glassy and Liquid Networks: Deformability and Manipulation Japan Society for the Promotion of Science https://doi.org/10.13039/501100001691 20H02430 Japan Society for the Promotion of Science https://doi.org/10.13039/501100001691 16H03903 cent_nan The data sets were collected using the methods described in the published paper. The data sets were analysed using the methods described in the published paper. 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. https://doi.org/10.1063/5.0107620 2007-05-07 2022-06-23 en 1 10.15125/BATH-01165 https://doi.org/10.1063/5.0107620 pub open Dataset