Structural Inhomogeneity in Electrolyte Solutions: The Calcium Perchlorate–Water System

Olga N. Pestova; Andrey Yu Efimov; Lyubov A. Myund; Andrei G. Kudrev; Vasiliy D. Khripun; Anna G. Davidian; Valeria E. Baranauskaite

doi:10.1007/s10953-017-0662-3

Structural Inhomogeneity in Electrolyte Solutions: The Calcium Perchlorate–Water System

Olga N. Pestova, Andrey Yu Efimov, Lyubov A. Myund, Andrei G. Kudrev, Vasiliy D. Khripun, Anna G. Davidian, Valeria E. Baranauskaite

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

A new approach has been proposed to study the structure of aqueous electrolyte solutions. NIR, Raman and attenuated total reflectance, Fourier transform infra-red (ATR FTIR) spectra have been measured for aqueous calcium perchlorate solutions in the 0.22–4.3 mol·L⁻¹ (0.22–7.46 mol·kg⁻¹) concentration range at 25 °C. By the methods of principal component analysis (PCA) and multivariate curve resolution—alternating least squares (MCR-ALS) the number, spectra and concentration profiles have been determined for spectroscopically distinguishable forms of water and ClO₄ ⁻ ion in solutions. The results have been analyzed using a phenomenological model, establishing thereby: concentration ranges for structural rearrangements of the solution, the nature of structural microirregularities and different states of the ClO₄ ⁻ ion in the areas of domination of the natural water structure, and of cybotactic groups of calcium perchlorate hexa and tetra hydrates.

Original language	English
Pages (from-to)	1854-1870
Number of pages	17
Journal	Journal of Solution Chemistry
Volume	46
Issue number	9-10
DOIs	https://doi.org/10.1007/s10953-017-0662-3
State	Published - 1 Oct 2017
Externally published	Yes

Keywords

Aqueous solutions
Calcium perchlorate
Multivariate curve resolution–alternating least squares
NIR and ATR FTIR spectra
Principal component analysis
Raman spectra

ASJC Scopus subject areas

Biophysics
Biochemistry
Molecular Biology
Physical and Theoretical Chemistry

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title = "Structural Inhomogeneity in Electrolyte Solutions: The Calcium Perchlorate–Water System",

abstract = "A new approach has been proposed to study the structure of aqueous electrolyte solutions. NIR, Raman and attenuated total reflectance, Fourier transform infra-red (ATR FTIR) spectra have been measured for aqueous calcium perchlorate solutions in the 0.22–4.3 mol·L−1 (0.22–7.46 mol·kg−1) concentration range at 25 °C. By the methods of principal component analysis (PCA) and multivariate curve resolution—alternating least squares (MCR-ALS) the number, spectra and concentration profiles have been determined for spectroscopically distinguishable forms of water and ClO4 − ion in solutions. The results have been analyzed using a phenomenological model, establishing thereby: concentration ranges for structural rearrangements of the solution, the nature of structural microirregularities and different states of the ClO4 − ion in the areas of domination of the natural water structure, and of cybotactic groups of calcium perchlorate hexa and tetra hydrates.",

keywords = "Aqueous solutions, Calcium perchlorate, Multivariate curve resolution–alternating least squares, NIR and ATR FTIR spectra, Principal component analysis, Raman spectra",

author = "Pestova, {Olga N.} and Efimov, {Andrey Yu} and Myund, {Lyubov A.} and Kudrev, {Andrei G.} and Khripun, {Vasiliy D.} and Davidian, {Anna G.} and Baranauskaite, {Valeria E.}",

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year = "2017",

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doi = "10.1007/s10953-017-0662-3",

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T2 - The Calcium Perchlorate–Water System

AU - Pestova, Olga N.

AU - Efimov, Andrey Yu

AU - Myund, Lyubov A.

AU - Kudrev, Andrei G.

AU - Khripun, Vasiliy D.

AU - Davidian, Anna G.

AU - Baranauskaite, Valeria E.

PY - 2017/10/1

Y1 - 2017/10/1

N2 - A new approach has been proposed to study the structure of aqueous electrolyte solutions. NIR, Raman and attenuated total reflectance, Fourier transform infra-red (ATR FTIR) spectra have been measured for aqueous calcium perchlorate solutions in the 0.22–4.3 mol·L−1 (0.22–7.46 mol·kg−1) concentration range at 25 °C. By the methods of principal component analysis (PCA) and multivariate curve resolution—alternating least squares (MCR-ALS) the number, spectra and concentration profiles have been determined for spectroscopically distinguishable forms of water and ClO4 − ion in solutions. The results have been analyzed using a phenomenological model, establishing thereby: concentration ranges for structural rearrangements of the solution, the nature of structural microirregularities and different states of the ClO4 − ion in the areas of domination of the natural water structure, and of cybotactic groups of calcium perchlorate hexa and tetra hydrates.

AB - A new approach has been proposed to study the structure of aqueous electrolyte solutions. NIR, Raman and attenuated total reflectance, Fourier transform infra-red (ATR FTIR) spectra have been measured for aqueous calcium perchlorate solutions in the 0.22–4.3 mol·L−1 (0.22–7.46 mol·kg−1) concentration range at 25 °C. By the methods of principal component analysis (PCA) and multivariate curve resolution—alternating least squares (MCR-ALS) the number, spectra and concentration profiles have been determined for spectroscopically distinguishable forms of water and ClO4 − ion in solutions. The results have been analyzed using a phenomenological model, establishing thereby: concentration ranges for structural rearrangements of the solution, the nature of structural microirregularities and different states of the ClO4 − ion in the areas of domination of the natural water structure, and of cybotactic groups of calcium perchlorate hexa and tetra hydrates.

KW - Aqueous solutions

KW - Calcium perchlorate

KW - Multivariate curve resolution–alternating least squares

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KW - Principal component analysis

KW - Raman spectra

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ER -

Structural Inhomogeneity in Electrolyte Solutions: The Calcium Perchlorate–Water System

Abstract

Keywords

ASJC Scopus subject areas

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