The Experts below are selected from a list of 252 Experts worldwide ranked by ideXlab platform
Masayoshi Watanabe - One of the best experts on this subject based on the ideXlab platform.
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Ionicity in Ionic liquids correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:Ionic liquids (ILs) are ambient temperature molten salts that have attracted considerable attention because of their negligible volatility, thermal stability, nonflammability, and high Ionic conductivity. These remarkable properties result essentially from their Ionic nature. Thus, the concept of Ionicity of ILs (i.e. how Ionic they are) is of great significance for characterising their properties. Here, we show the methodologies used to assess the Ionic nature in ILs. On the basis of quantitative estimation of the Ionicity, their dependence on Ionic Structure, polarity scales, and physicochemical properties is reviewed. The Ionicity of certain ILs is also predicted from their physicochemical properties. The effects of different classes of ILs (e.g., protic ILs and lithium ILs) and binary systems consisting of ILs and other components on the Ionicity are also discussed.
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Ionicity in Ionic liquids: Correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:The number of investigations of room temperature Ionic liquids (RTILs) has been developing rapidly in recent years, e.g., due to their potential use as ‘‘green solvents’’ in many industrial applications. A large body of data has been accumulated on physico-chemical properties including ultrafast dynamics of these liquids. This review deals both with the generation and the subsequent relaxation dynamics of selected transient species following photolysis or pulse radiolysis of RTILs with special emphasis on the exceptional character of imidazolium based systems. Although considerable progress has been made, the understanding of the photochemistry of Ionic liquids is just at its embryonic stage. Nevertheless, a brief comparison with high temperature Ionic liquids (HTILs) such as alkali metal doped alkali halide mixtures already reveals important differences
Kazuhide Ueno - One of the best experts on this subject based on the ideXlab platform.
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Ionicity in Ionic liquids correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:Ionic liquids (ILs) are ambient temperature molten salts that have attracted considerable attention because of their negligible volatility, thermal stability, nonflammability, and high Ionic conductivity. These remarkable properties result essentially from their Ionic nature. Thus, the concept of Ionicity of ILs (i.e. how Ionic they are) is of great significance for characterising their properties. Here, we show the methodologies used to assess the Ionic nature in ILs. On the basis of quantitative estimation of the Ionicity, their dependence on Ionic Structure, polarity scales, and physicochemical properties is reviewed. The Ionicity of certain ILs is also predicted from their physicochemical properties. The effects of different classes of ILs (e.g., protic ILs and lithium ILs) and binary systems consisting of ILs and other components on the Ionicity are also discussed.
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Ionicity in Ionic liquids: Correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:The number of investigations of room temperature Ionic liquids (RTILs) has been developing rapidly in recent years, e.g., due to their potential use as ‘‘green solvents’’ in many industrial applications. A large body of data has been accumulated on physico-chemical properties including ultrafast dynamics of these liquids. This review deals both with the generation and the subsequent relaxation dynamics of selected transient species following photolysis or pulse radiolysis of RTILs with special emphasis on the exceptional character of imidazolium based systems. Although considerable progress has been made, the understanding of the photochemistry of Ionic liquids is just at its embryonic stage. Nevertheless, a brief comparison with high temperature Ionic liquids (HTILs) such as alkali metal doped alkali halide mixtures already reveals important differences
Hiroyuki Tokuda - One of the best experts on this subject based on the ideXlab platform.
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Ionicity in Ionic liquids correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:Ionic liquids (ILs) are ambient temperature molten salts that have attracted considerable attention because of their negligible volatility, thermal stability, nonflammability, and high Ionic conductivity. These remarkable properties result essentially from their Ionic nature. Thus, the concept of Ionicity of ILs (i.e. how Ionic they are) is of great significance for characterising their properties. Here, we show the methodologies used to assess the Ionic nature in ILs. On the basis of quantitative estimation of the Ionicity, their dependence on Ionic Structure, polarity scales, and physicochemical properties is reviewed. The Ionicity of certain ILs is also predicted from their physicochemical properties. The effects of different classes of ILs (e.g., protic ILs and lithium ILs) and binary systems consisting of ILs and other components on the Ionicity are also discussed.
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Ionicity in Ionic liquids: Correlation with Ionic Structure and physicochemical properties
Physical Chemistry Chemical Physics, 2010Co-Authors: Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi WatanabeAbstract:The number of investigations of room temperature Ionic liquids (RTILs) has been developing rapidly in recent years, e.g., due to their potential use as ‘‘green solvents’’ in many industrial applications. A large body of data has been accumulated on physico-chemical properties including ultrafast dynamics of these liquids. This review deals both with the generation and the subsequent relaxation dynamics of selected transient species following photolysis or pulse radiolysis of RTILs with special emphasis on the exceptional character of imidazolium based systems. Although considerable progress has been made, the understanding of the photochemistry of Ionic liquids is just at its embryonic stage. Nevertheless, a brief comparison with high temperature Ionic liquids (HTILs) such as alkali metal doped alkali halide mixtures already reveals important differences
Fabrizio Bisetti - One of the best experts on this subject based on the ideXlab platform.
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analysis of the current voltage curves and saturation currents in burner stabilised premixed flames with detailed ion chemistry and transport models
Combustion Theory and Modelling, 2018Co-Authors: Memdouh Belhi, Tiernan Casey, Jyhyuan Chen, Hong G Im, Mani S Sarathy, Fabrizio BisettiAbstract:Current-voltage, or i–V, curves are used in combustion to characterise the Ionic Structure of flames. The objective of this paper is to develop a detailed modelling framework for the quantitative p...
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Analysis of the current–voltage curves and saturation currents in burner-stabilised premixed flames with detailed ion chemistry and transport models
Combustion Theory and Modelling, 2018Co-Authors: Memdouh Belhi, Tiernan Casey, Jyhyuan Chen, Hong G Im, S. Mani Sarathy, Fabrizio BisettiAbstract:Current-voltage, or i–V, curves are used in combustion to characterise the Ionic Structure of flames. The objective of this paper is to develop a detailed modelling framework for the quantitative p...
Charles Starrett - One of the best experts on this subject based on the ideXlab platform.
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Mean-force scattering potential for calculating optical properties of dense plasmas
High Energy Density Physics, 2019Co-Authors: N.m. Gill, Charles StarrettAbstract:Abstract We assess the relative importance of Ionic Structure on the opacity of dense plasmas by using the potential of mean force as a scattering potential within the Kubo-Greenwood formalism. We compare results from the potential of mean force, which includes realistic Ionic Structure, to results using an average atom potential, which includes only a crude treatment of Ionic Structure. Comparisons with less approximate but more expensive DFT-MD simulations for aluminum plasma reveal that the mean force generally improves agreement for DC conductivity. We also see improvement when applying the mean force to free-free transitions, whereas for bound-bound and bound-free transitions the mean force leads to poorer agreement on transition energies. Further, we assess the impact of accounting for correlations within the plasma at the temperature and density conditions relevant to iron opacity measurements at Sandia’s Z machine facility [Bailey et al., Nature 517:56-59, 2015] and find that these correlations do not account for the discrepancy between the measurements and leading opacity calculations.
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Integral equation model for warm and hot dense mixtures
Physical Review E, 2014Co-Authors: Charles Starrett, D. Saumon, Jérôme Daligault, Sebastien HamelAbstract:In a previous work [C. E. Starrett and D. Saumon, Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and Ionic Structures of warm and hot dense matter was described and validated. In that model the electronic Structure of one atom in a plasma is determined using a density-functional-theory-based average-atom (AA) model and the Ionic Structure is determined by coupling the AA model to integral equations governing the fluid Structure. That model was for plasmas with one nuclear species only. Here we extend it to treat plasmas with many nuclear species, i.e., mixtures, and apply it to a carbon-hydrogen mixture relevant to inertial confinement fusion experiments. Comparison of the predicted electronic and Ionic Structures with orbital-free and Kohn-Sham molecular dynamics simulations reveals excellent agreement wherever chemical bonding is not significant.
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A simple method for determining the Ionic Structure of warm dense matter
High Energy Density Physics, 2014Co-Authors: Charles Starrett, D. SaumonAbstract:Abstract A model for dense homo-nuclear plasmas that couples an average atom model for the calculation of the electronic Structure to the quantum Ornstein–Zernike equations describing the Ionic Structure is summarized and described pedagogically. The model is applied to the calculation of ion–ion pair distribution functions gII(r) for tungsten in the warm and hot dense matter regimes. These results are compared to orbital-free molecular dynamics simulations and excellent agreement is found. Calculations of gII(r) with a simple version of the model (which we call the ion-sphere model) are in remarkable agreement with those of the full model. This ion-sphere model provides a simple and efficient method of calculating accurate gII(r) for warm and hot dense matter for many applications involving low- to high-Z elements with a modest investment of effort.
