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Journal Articles Journal of Physical and Chemical Reference Data Year : 2022

Reference Density Database for 20 Aqueous Alkali Halide Solutions

Abstract

A reference density database of aqueous alkali halide solutions is presented. The solutes are the 20 alkali halides consisting of the cations Li+, Na+, K+, Rb+, Cs+, and anions F−, Cl−, Br−, I−. Experimental density data of these aqueous electrolyte solutions are extensively collected and critically evaluated. A data evaluation procedure is proposed, utilizing support vector regression (SVR) to compare the experimental datasets against each other. Data evaluation is based on agreement with data from other sources rather than accuracy claimed in the literature. Datasets with large deviation from others are identified and removed. The proposed reference database consists of 11 081 data points of 586 datasets from 309 references. Maximum deviations between the selected datasets do not exceed 1%, and are smaller than 0.5% for most of the aqueous alkali halide solutions. SVR models are also trained based on the reference database. Data distribution is visualized using a Gaussian mixture model. Applicability domains of the SVR models are analyzed using Williams plots. An executable program is provided for calculations based on the SVR models.
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Dates and versions

hal-03971217 , version 1 (03-02-2023)

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Fufang Yang, Jingang Qu, Georgios Kontogeorgis, Jean-Charles de Hemptinne. Reference Density Database for 20 Aqueous Alkali Halide Solutions. Journal of Physical and Chemical Reference Data, 2022, 51 (4), pp.043104. ⟨10.1063/5.0124173⟩. ⟨hal-03971217⟩
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