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

Pestova, O. N.; Efimov, A. Yu.; Myund, L. A.; Kudrev, A. G.; Khripun, Vasiliy D.; Davidian, Anna G.; Baranauskaite, Valeriia

doi:10.1007/s10953-017-0662-3

Cited by 4 publications

(2 citation statements)

References 18 publications

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“…With further growth of concentration in the region of eutectic concentration, the slow deceleration of the endothermic effect trend is observed. It is known [33][34][35][36][37] that, at this point, the change of the structural dominant occurs. The water molecules can no longer be regarded as a solvent, but as a solute or as an inclusion into new dominant structure.…”

Section: Dilution Calorimetrymentioning

confidence: 99%

Thermodynamic Description of Dilution and Dissolution Processes in the MgCl2−CsCl−H2O Ternary System

et al. 2021

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Thermodynamic data on the properties of the water-based electrolyte systems are very valuable for fundamental physical chemistry and for industrial applications. The missing data both on the dilution and dissolution enthalpies for the ternary CsCl−MgCl2−H2O mixed electrolyte system were investigated by means of the calorimetry method. The dilution calorimetry was performed at 298 K for the set of solutions from diluted to concentrated at constant ratio Cs+/Mg2+=1.8. The relative partial molar enthalpies, ideal, total, and excess ones were calculated. By means of the dissolution calorimetry, the standard enthalpies of formation, the enthalpies, and entropies for the double salt formation from simple salts were evaluated. The results obtained indicate that entropy as the major factor affecting the formation of the joint compound, both in the liquid and solid phases. These data can be implemented in thermodynamic databases and allow for accurate thermodynamic calculations for the salts extraction from natural water sources and for its possible application as thermochemical energy storage.

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Section: Dilution Calorimetrymentioning

confidence: 99%

Thermodynamic Description of Dilution and Dissolution Processes in the MgCl2−CsCl−H2O Ternary System

et al. 2021

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“…19 Pestova et al also used FTIR, Raman, principal component analysis (PCA), and MCR-ALS to study calcium perchlorate aqueous solutions and determined three states of water/ perchlorate ion mixtures that directly relate to the calcium perchlorate phase diagram. 20 Finally, Ellis et al measured LiPF 6 concentrations in an EC/DMC electrolyte using FTIR and least squares in pouch cells after 200 cycles. Their model-predicted depletion matched results from inductively coupled plasma optical emission spectroscopy and gas chromatography/mass spectrometry results.…”

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Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Meyer,

Kinder,

Porter

2023

J. Electrochem. Soc.

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In this research, artificial intelligence, deep learning, and chemometric tools were cou-pled with operando spectroscopy of battery electrolytes to measure species concentra-tions and elucidate molecular interactions. FTIR spectra from an electrolyte composedof LiPF6 in ethylene carbonate (EC) and ethyl methyl carbonate (EMC) were ana-lyzed with principal component analysis (PCA) and a convolutional neural network(CNN) to discern solvation behavior and quantify component concentrations duringcell operation. PCA pinpointed band locations of solvation shifting behavior inthe IR spectra and improved understanding of the relationship between spectral peakchanges, lithium concentrations, and solvation behavior. The CNN was trained withspectral datasets of electrolytes with known lithium and solvent concentrations andmade predictions with high accuracy. Additionally, the CNN interpretedFTIR spectral datasets from a graphite half-cell with EC/EMC/LiPF6 electrolyte anddetermined the lithium concentration in the electrolyte. The CNN alsoobserved lithium depletion events in the graphite anode during battery cycling. Thesedepletion events were previously investigated with traditional spectroscopic techniquesbut with errors in absolute concentration. This research breaks ground onusing computational tools for in situ and operando spectroscopic analysisof battery electrolytes to investigate complex molecular-level phenomena importantfor improving electrolyte transport and stability.

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Variation in the Liquid Structure of Water Upon Dissolution of Aprotic Polar Organic Compounds as Studied by Near-Infrared Spectroscopy

2018

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

Cited by 4 publications

References 18 publications

Thermodynamic Description of Dilution and Dissolution Processes in the MgCl2−CsCl−H2O Ternary System

Thermodynamic Description of Dilution and Dissolution Processes in the MgCl2−CsCl−H2O Ternary System

Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Variation in the Liquid Structure of Water Upon Dissolution of Aprotic Polar Organic Compounds as Studied by Near-Infrared Spectroscopy

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