The Experts below are selected from a list of 9015 Experts worldwide ranked by ideXlab platform

Zi-kui Liu - One of the best experts on this subject based on the ideXlab platform.

  • Thermodynamics Modeling of the Mg–Sr and Ca–Mg–Sr systems
    Journal of Alloys and Compounds, 2006
    Co-Authors: Yu Zhong, Jorge O. Sofo, Alan A. Luo, Zi-kui Liu
    Abstract:

    Abstract Thermodynamic Modeling of the Mg–Sr binary system and the prediction of the Ca–Mg–Sr ternary system were carried out using the CALPHAD technique and a computerized optimization procedure. The thermodynamic descriptions of pure Mg, Ca, and Sr elements were taken from the literature. The first-principles calculations were performed using the computer code VASP based on the pseudo-potentials and a plane wave basis set for the ground state total energies of fcc-Ca, hcp-Mg, fcc-Sr, and all intermetallic compounds in Ca–Mg–Sr ternary system including the nine end-members of the laves C14 phase. Based on the experimental phase diagram and thermodynamic information, a set of parameters describing the Gibbs energies of the individual phases in this ternary system was obtained. The complete thermodynamic descriptions of the Mg–Sr binary system and the Ca–Mg–Sr ternary system were evaluated by this combined computational Thermodynamics/first-principles calculations approach and shown good agreement with experimental data in the literature.

Pellegrino Musto - One of the best experts on this subject based on the ideXlab platform.

  • Sorption Thermodynamics of CO₂, H₂O, and CH₃OH in a Glassy Polyetherimide: A Molecular Perspective.
    Membranes, 2019
    Co-Authors: Giuseppe Mensitieri, Giuseppe Scherillo, Pietro La Manna, Pellegrino Musto
    Abstract:

    In this paper, the sorption Thermodynamics of low-molecular-weight penetrants in a glassy polyetherimide, endowed with specific interactions, is addressed by combining an experimental approach based on vibrational spectroscopy with Thermodynamics Modeling. This Modeling approach is based on the extension of equilibrium theories to the out-of-equilibrium glassy state. Specific interactions are accounted for in the framework of a compressible lattice fluid theory. In particular, the sorption of carbon dioxide, water, and methanol is illustrated, exploiting the wealth of information gathered at a molecular level from Fourier-transform infrared (FTIR) spectroscopy to tailor Thermodynamics Modeling. The investigated penetrants display a different interacting characteristic with respect to the polymer substrate, which reflects itself in the sorption Thermodynamics. For the specific case of water, the outcomes from molecular dynamics simulations are compared with the results of the present analysis.

  • Sorption Thermodynamics of CO2, H2O, and CH3OH in a Glassy Polyetherimide: A Molecular Perspective
    MDPI AG, 2019
    Co-Authors: Giuseppe Mensitieri, Giuseppe Scherillo, Pietro La Manna, Pellegrino Musto
    Abstract:

    In this paper, the sorption Thermodynamics of low-molecular-weight penetrants in a glassy polyetherimide, endowed with specific interactions, is addressed by combining an experimental approach based on vibrational spectroscopy with Thermodynamics Modeling. This Modeling approach is based on the extension of equilibrium theories to the out-of-equilibrium glassy state. Specific interactions are accounted for in the framework of a compressible lattice fluid theory. In particular, the sorption of carbon dioxide, water, and methanol is illustrated, exploiting the wealth of information gathered at a molecular level from Fourier-transform infrared (FTIR) spectroscopy to tailor Thermodynamics Modeling. The investigated penetrants display a different interacting characteristic with respect to the polymer substrate, which reflects itself in the sorption Thermodynamics. For the specific case of water, the outcomes from molecular dynamics simulations are compared with the results of the present analysis

Yu Zhong - One of the best experts on this subject based on the ideXlab platform.

  • Thermodynamics Modeling of the Mg–Sr and Ca–Mg–Sr systems
    Journal of Alloys and Compounds, 2006
    Co-Authors: Yu Zhong, Jorge O. Sofo, Alan A. Luo, Zi-kui Liu
    Abstract:

    Abstract Thermodynamic Modeling of the Mg–Sr binary system and the prediction of the Ca–Mg–Sr ternary system were carried out using the CALPHAD technique and a computerized optimization procedure. The thermodynamic descriptions of pure Mg, Ca, and Sr elements were taken from the literature. The first-principles calculations were performed using the computer code VASP based on the pseudo-potentials and a plane wave basis set for the ground state total energies of fcc-Ca, hcp-Mg, fcc-Sr, and all intermetallic compounds in Ca–Mg–Sr ternary system including the nine end-members of the laves C14 phase. Based on the experimental phase diagram and thermodynamic information, a set of parameters describing the Gibbs energies of the individual phases in this ternary system was obtained. The complete thermodynamic descriptions of the Mg–Sr binary system and the Ca–Mg–Sr ternary system were evaluated by this combined computational Thermodynamics/first-principles calculations approach and shown good agreement with experimental data in the literature.

Giuseppe Mensitieri - One of the best experts on this subject based on the ideXlab platform.

  • Sorption Thermodynamics of CO₂, H₂O, and CH₃OH in a Glassy Polyetherimide: A Molecular Perspective.
    Membranes, 2019
    Co-Authors: Giuseppe Mensitieri, Giuseppe Scherillo, Pietro La Manna, Pellegrino Musto
    Abstract:

    In this paper, the sorption Thermodynamics of low-molecular-weight penetrants in a glassy polyetherimide, endowed with specific interactions, is addressed by combining an experimental approach based on vibrational spectroscopy with Thermodynamics Modeling. This Modeling approach is based on the extension of equilibrium theories to the out-of-equilibrium glassy state. Specific interactions are accounted for in the framework of a compressible lattice fluid theory. In particular, the sorption of carbon dioxide, water, and methanol is illustrated, exploiting the wealth of information gathered at a molecular level from Fourier-transform infrared (FTIR) spectroscopy to tailor Thermodynamics Modeling. The investigated penetrants display a different interacting characteristic with respect to the polymer substrate, which reflects itself in the sorption Thermodynamics. For the specific case of water, the outcomes from molecular dynamics simulations are compared with the results of the present analysis.

  • Sorption Thermodynamics of CO2, H2O, and CH3OH in a Glassy Polyetherimide: A Molecular Perspective
    MDPI AG, 2019
    Co-Authors: Giuseppe Mensitieri, Giuseppe Scherillo, Pietro La Manna, Pellegrino Musto
    Abstract:

    In this paper, the sorption Thermodynamics of low-molecular-weight penetrants in a glassy polyetherimide, endowed with specific interactions, is addressed by combining an experimental approach based on vibrational spectroscopy with Thermodynamics Modeling. This Modeling approach is based on the extension of equilibrium theories to the out-of-equilibrium glassy state. Specific interactions are accounted for in the framework of a compressible lattice fluid theory. In particular, the sorption of carbon dioxide, water, and methanol is illustrated, exploiting the wealth of information gathered at a molecular level from Fourier-transform infrared (FTIR) spectroscopy to tailor Thermodynamics Modeling. The investigated penetrants display a different interacting characteristic with respect to the polymer substrate, which reflects itself in the sorption Thermodynamics. For the specific case of water, the outcomes from molecular dynamics simulations are compared with the results of the present analysis

Alan A. Luo - One of the best experts on this subject based on the ideXlab platform.

  • Thermodynamics Modeling of the Mg–Sr and Ca–Mg–Sr systems
    Journal of Alloys and Compounds, 2006
    Co-Authors: Yu Zhong, Jorge O. Sofo, Alan A. Luo, Zi-kui Liu
    Abstract:

    Abstract Thermodynamic Modeling of the Mg–Sr binary system and the prediction of the Ca–Mg–Sr ternary system were carried out using the CALPHAD technique and a computerized optimization procedure. The thermodynamic descriptions of pure Mg, Ca, and Sr elements were taken from the literature. The first-principles calculations were performed using the computer code VASP based on the pseudo-potentials and a plane wave basis set for the ground state total energies of fcc-Ca, hcp-Mg, fcc-Sr, and all intermetallic compounds in Ca–Mg–Sr ternary system including the nine end-members of the laves C14 phase. Based on the experimental phase diagram and thermodynamic information, a set of parameters describing the Gibbs energies of the individual phases in this ternary system was obtained. The complete thermodynamic descriptions of the Mg–Sr binary system and the Ca–Mg–Sr ternary system were evaluated by this combined computational Thermodynamics/first-principles calculations approach and shown good agreement with experimental data in the literature.