Time-correlation functions from band-shape fits without Fourier transform

Kirillov, S. А.

doi:10.1016/s0009-2614(99)00146-3

Cited by 57 publications

(50 citation statements)

References 14 publications

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“…[36], a novel method has been proposed enabling one to model real line profiles intermediate between Lorentzian and Gaussian by an analytical function, which has an analytical counterpart in the time domain. This means that one can find TCFs by fits in the frequency domain, without Fourier transforms, and fit overlapping lines, obtaining dynamic parameters at the same time.…”

Section: Time Correlation Functions and Line Profilesmentioning

confidence: 99%

“…[36] I noticed that this TCF was introduced by Egelstaff and Schofield in 1962 [37] and used in two works [38,39] for curve fittings in the time domain. However, preparing the manuscript of this paper and checking references I found that, to my surprise, Eqs (21) and (22) were first presented by Schofield at the Scottish Uni-versities' Summer School 1961 [40], together with the Kubo theory of line shapes and relaxation [22], and published in the same volume.…”

Section: Time Correlation Functions and Line Profilesmentioning

confidence: 99%

See 1 more Smart Citation

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Kirillov¹

2004

Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations

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Abstract:This chapter deals with the theories of vibrational line profiles and anomalous (negative) frequency non-coincidence effects in condensed media. First, a novel approach to the line profile analysis is described. It is based on a new, flexible time-correlation function (TCF), which has an analytical counterpart in the frequency domain. Using this function one can fit vibrational line profiles obtaining dynamical information at the same time. Numerous applications of this TCF are considered, including analyses of both line profiles and dynamics. Second, direct methods of estimation of repulsion contributions to frequency shifts and non-coincidence effects are described, and model calculations enabling one to separate the contributions of repulsion and attraction forces resulting in frequency non-coincidences are presented

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Section: Time Correlation Functions and Line Profilesmentioning

confidence: 99%

Section: Time Correlation Functions and Line Profilesmentioning

confidence: 99%

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Kirillov¹

2004

Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations

View full text Add to dashboard Cite

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“…[2], a novel method has been proposed enabling one to model real line profiles intermediate between Lorentzian and Gaussian by an analytical function which has an analytical counterpart in the time domain. This means that one can find time-correlation functions by fits in the frequency domain, without Fourier transforms, and fit overlapping lines, obtaining dynamic parameters at the same time.…”

Section: Novel Approach To Line Profile Analysismentioning

confidence: 99%

“…[2] has been carefully tested with single vibrational lines in liquids [12], glasses [13], polymers [14], and ionic melts [15]. As far as overlap lines are concerned, it has been successfully employed in order to obtain vibrational relaxation parameters of isotopic species in liquid carbon tetrachloride from the isotopic structure of the ν 1 line in the isotropic Raman spectrum [16] (see Fig.…”

Section: Novel Approach To Line Profile Analysismentioning

confidence: 99%

“…[17], the Raman spectra of molten alkali halides have been investigated using the method described in ref. [2]. Parameters of vibrational dephasing have been analyzed, and a dynamic criterion for short-lived complexes has been proposed that can significantly diminish the ambiguity of conclusions regarding the nature of species observable by the methods of vibrational spectroscopy.…”

Section: Dynamics Of Molten Alkali and Alkaline Earth Halidesmentioning

confidence: 99%

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Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches

Kirillov

2004

Pure and Applied Chemistry

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The paper deals with several novel approaches to the studies of interactions and dynamics in liquids. A new, flexible time-correlation function is introduced. It has an analytical counterpart in the frequency domain and enables one to fit even badly overlapped vibrational line profiles obtaining dynamical information at the same time. As examples, quantitative description of the interaction potential in molten salts containing halide complexes of zinc and manganese is presented, the dynamic criterion of complex entities in a melt is introduced, and the spectroscopic features of molten alkali and alkaline earth halides are explained in terms of short-lived collision complexes. Finally, the model treatment of "anomalous" noncoincidence effects in liquids is discussed, and the contribution of repulsion and attraction forces resulting in frequency non-coincidences is separated.

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Electrochemically Driven Transformation of Olivine LiFePO₄ to Olivine NaFePO₄ in Cells with Sodium Anode and Carbonate Electrolyte

Shmatok,

Globa,

Sirosh

et al. 2024

ChemNanoMat

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The direct electrochemical transformation of commercial LiFePO4 to NaxFePO4 olivine in a Na||LiFePO4 electrochemical cell with sodium electrolyte has been studied. Electrolytes containing 1 M of NaClO4 in ethylene carbonate (EC), dimethyl carbonate (DEC) and fluoroethylene carbonate (FEC) have been probed, and in the solvents with the ratio of EC:DMC:FEC = 0.4:0.5:0.1 by volume, maximal values of the specific capacity (113 mAh g‐1) with good cycling stability and maximal discharge currents are achieved upon sodiation. To determine the composition of the cathode material and utilization factor of LiFePO4, the dependence of open circuit voltage on specific capacity has been investigated. The general formula of the sodiation product can be written as Na0.88FePO4. Its theoretic specific capacity may be estimated as 135 mAh g‐1. The composition of the products obtained is supported by XRD analysis, which suggests that in discharged cathodes, Coulombic influence of LiFePO4 crystallites on neighboring NaxFePO4 crystallites may enlarge the unit cell of the former and reduce its size of the latter. Probably, shrinkage in the presence of LiFePO4 stabilizes the olivine structure of NaxFePO4 and prevents its transformation from electrochemically active olivine to inactive maricite.

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Time-correlation functions from band-shape fits without Fourier transform

Cited by 57 publications

References 14 publications

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches

Electrochemically Driven Transformation of Olivine LiFePO₄ to Olivine NaFePO₄ in Cells with Sodium Anode and Carbonate Electrolyte

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Time-correlation functions from band-shape fits without Fourier transform

Cited by 57 publications

References 14 publications

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches

Electrochemically Driven Transformation of Olivine LiFePO4 to Olivine NaFePO4 in Cells with Sodium Anode and Carbonate Electrolyte

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Product

Resources

About

Electrochemically Driven Transformation of Olivine LiFePO₄ to Olivine NaFePO₄ in Cells with Sodium Anode and Carbonate Electrolyte