The Experts below are selected from a list of 122415 Experts worldwide ranked by ideXlab platform

Tiejun Zhang - One of the best experts on this subject based on the ideXlab platform.

  • quantum mechanical prediction of wettability of multiphase fluids solid systems at elevated temperature
    Journal of Physical Chemistry C, 2019
    Co-Authors: Aikifa Raza, Tiejun Zhang
    Abstract:

    Physiochemical insights into solid–liquid interfaces are essential for characterizing Surface wettability and multiphase fluid behaviors in diverse applications. We propose a first-principles approach to predict the polar and thermal effects on wetting properties of crystalline Surfaces for a variety of polar or nonpolar liquids. By directly applying the approach to multiphase systems, we simultaneously predict the macroscopic contact angles, the work of adhesion at the solid–liquid interface, and the interfacial tension at the liquid–liquid interfaces. A unique feature of our approach lies in its capability of quantifying the electrostatic interaction at the interfaces of polar liquids and solid Surface. Our results reveal a linear relation between the adsorption energy and the electrostatic interaction at the solid–polar liquid interface, which provides a more effective prediction than Classical Surface free energy calculations. By using quantum molecular dynamics simulation, we predict the variation of...

  • quantum mechanical prediction of wettability of multiphase fluids solid systems at elevated temperature
    The Journal of Physical Chemistry, 2019
    Co-Authors: Aikifa Raza, Tiejun Zhang
    Abstract:

    Physiochemical insights into solid–liquid interfaces are essential for characterizing Surface wettability and multiphase fluid behaviors in diverse applications. We propose a first-principles approach to predict the polar and thermal effects on wetting properties of crystalline Surfaces for a variety of polar or nonpolar liquids. By directly applying the approach to multiphase systems, we simultaneously predict the macroscopic contact angles, the work of adhesion at the solid–liquid interface, and the interfacial tension at the liquid–liquid interfaces. A unique feature of our approach lies in its capability of quantifying the electrostatic interaction at the interfaces of polar liquids and solid Surface. Our results reveal a linear relation between the adsorption energy and the electrostatic interaction at the solid–polar liquid interface, which provides a more effective prediction than Classical Surface free energy calculations. By using quantum molecular dynamics simulation, we predict the variation of Surface wettability in multiphase systems at elevated temperature and validate them with experiments. This approach opens a new avenue to probe the mechanism of sophisticated wetting phenomena in multiphase systems with direct quantum mechanical simulation.

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

  • Surface interface effects on the formation of misfit dislocation in a core shell nanowire
    Philosophical Magazine, 2014
    Co-Authors: C Enzevaee, Yu M Gutkin, H M Shodja
    Abstract:

    The misfit strain within the core of a two-phase free-standing core–shell nanowire resulting in the generation of an edge misfit dislocation or an edge misfit dislocation dipole at the core–shell interface is considered theoretically within both the Classical and Surface/interface elasticity approaches. The critical conditions for the misfit dislocation generation are studied and discussed in detail with special attention to the non-Classical Surface/interface effect. It is shown that this effect is significant for fine cores of radius smaller than roughly 20 interatomic distances. The positive and negative Surface/interface Lame constants mostly make the generation of the misfit dislocation easier and harder, respectively. Moreover, the positive (negative) residual Surface/interface tensions mostly make the generation of the misfit dislocation harder (easier). The formation of individual misfit dislocation is energetically more preferential in finer two-phase nanowires, while the formation of misfit disl...

  • Surface interface effects on elastic behavior of a screw dislocation in an eccentric core shell nanowire
    International Journal of Solids and Structures, 2012
    Co-Authors: H Ahmadzadehbakhshayesh, Yu M Gutkin, H M Shodja
    Abstract:

    Abstract The elastic behavior of a screw dislocation which is positioned inside the shell domain of an eccentric core–shell nanowire is addressed with taking into account the Surface/interface stress effect. The complex potential function method in combination with the conformal mapping function is applied to solve the governing non-Classical equations. The dislocation stress field and the image force acting on the dislocation are studied in detail and compared with those obtained within the Classical theory of elasticity. It is shown that near the free outer Surface and the inner core–shell interface, the non-Classical solution for the stress field considerably differs from the Classical one, while this difference practically vanishes in the bulk regions of the nanowire. It is also demonstrated that the Surface with positive (negative) shear modulus applies an extra non-Classical repelling (attracting) image force to the dislocation, which can change the nature of the equilibrium positions depending on the system parameters. At the same time, the non-Classical solution fails when the dislocation approaches very close to the Surface/interface with negative shear modulus. The effects of the core–shell eccentricity and nanowire diameter on dislocation behavior are discussed. It is shown that the non-Classical Surface/interface effect has a short-range character and becomes more pronounced when the nanowire diameter is smaller than 20 nm.

Vladimir I Falko - One of the best experts on this subject based on the ideXlab platform.

  • quantum and Classical Surface acoustic wave induced magnetoresistance oscillations in a two dimensional electron gas
    Physical Review B, 2005
    Co-Authors: Malcolm P Kennett, John P Robinson, N R Cooper, Vladimir I Falko
    Abstract:

    We study theoretically the geometrical and temporal commensurability oscillations induced in the resistivity of two-dimensional electrons in a perpendicular magnetic field by Surface acoustic waves (SAWs). We show that there is a positive anisotropic dynamical Classical contribution and an isotropic nonequilibrium quantum contribution to the resistivity. We describe how the commensurability oscillations modulate the resonances in the SAW-induced resistivity at multiples of the cyclotron frequency. We study the effects of both short-range and long-range disorder on the resistivity corrections for both the Classical and quantum nonequilibrium cases. We predict that the quantum correction will give rise to zero-resistance states with associated geometrical commensurability oscillations at large SAW amplitude for sufficiently large inelastic scattering times. These zero resistance states are qualitatively similar to those observed under microwave illumination, and their nature depends crucially on whether the disorder is short or long range. Finally, we discuss the implications of our results for current and future experiments on two-dimensional electron gases.

Aikifa Raza - One of the best experts on this subject based on the ideXlab platform.

  • quantum mechanical prediction of wettability of multiphase fluids solid systems at elevated temperature
    Journal of Physical Chemistry C, 2019
    Co-Authors: Aikifa Raza, Tiejun Zhang
    Abstract:

    Physiochemical insights into solid–liquid interfaces are essential for characterizing Surface wettability and multiphase fluid behaviors in diverse applications. We propose a first-principles approach to predict the polar and thermal effects on wetting properties of crystalline Surfaces for a variety of polar or nonpolar liquids. By directly applying the approach to multiphase systems, we simultaneously predict the macroscopic contact angles, the work of adhesion at the solid–liquid interface, and the interfacial tension at the liquid–liquid interfaces. A unique feature of our approach lies in its capability of quantifying the electrostatic interaction at the interfaces of polar liquids and solid Surface. Our results reveal a linear relation between the adsorption energy and the electrostatic interaction at the solid–polar liquid interface, which provides a more effective prediction than Classical Surface free energy calculations. By using quantum molecular dynamics simulation, we predict the variation of...

  • quantum mechanical prediction of wettability of multiphase fluids solid systems at elevated temperature
    The Journal of Physical Chemistry, 2019
    Co-Authors: Aikifa Raza, Tiejun Zhang
    Abstract:

    Physiochemical insights into solid–liquid interfaces are essential for characterizing Surface wettability and multiphase fluid behaviors in diverse applications. We propose a first-principles approach to predict the polar and thermal effects on wetting properties of crystalline Surfaces for a variety of polar or nonpolar liquids. By directly applying the approach to multiphase systems, we simultaneously predict the macroscopic contact angles, the work of adhesion at the solid–liquid interface, and the interfacial tension at the liquid–liquid interfaces. A unique feature of our approach lies in its capability of quantifying the electrostatic interaction at the interfaces of polar liquids and solid Surface. Our results reveal a linear relation between the adsorption energy and the electrostatic interaction at the solid–polar liquid interface, which provides a more effective prediction than Classical Surface free energy calculations. By using quantum molecular dynamics simulation, we predict the variation of Surface wettability in multiphase systems at elevated temperature and validate them with experiments. This approach opens a new avenue to probe the mechanism of sophisticated wetting phenomena in multiphase systems with direct quantum mechanical simulation.

H M Shodja - One of the best experts on this subject based on the ideXlab platform.

  • Surface interface effects on the formation of misfit dislocation in a core shell nanowire
    Philosophical Magazine, 2014
    Co-Authors: C Enzevaee, Yu M Gutkin, H M Shodja
    Abstract:

    The misfit strain within the core of a two-phase free-standing core–shell nanowire resulting in the generation of an edge misfit dislocation or an edge misfit dislocation dipole at the core–shell interface is considered theoretically within both the Classical and Surface/interface elasticity approaches. The critical conditions for the misfit dislocation generation are studied and discussed in detail with special attention to the non-Classical Surface/interface effect. It is shown that this effect is significant for fine cores of radius smaller than roughly 20 interatomic distances. The positive and negative Surface/interface Lame constants mostly make the generation of the misfit dislocation easier and harder, respectively. Moreover, the positive (negative) residual Surface/interface tensions mostly make the generation of the misfit dislocation harder (easier). The formation of individual misfit dislocation is energetically more preferential in finer two-phase nanowires, while the formation of misfit disl...

  • Surface interface effects on elastic behavior of a screw dislocation in an eccentric core shell nanowire
    International Journal of Solids and Structures, 2012
    Co-Authors: H Ahmadzadehbakhshayesh, Yu M Gutkin, H M Shodja
    Abstract:

    Abstract The elastic behavior of a screw dislocation which is positioned inside the shell domain of an eccentric core–shell nanowire is addressed with taking into account the Surface/interface stress effect. The complex potential function method in combination with the conformal mapping function is applied to solve the governing non-Classical equations. The dislocation stress field and the image force acting on the dislocation are studied in detail and compared with those obtained within the Classical theory of elasticity. It is shown that near the free outer Surface and the inner core–shell interface, the non-Classical solution for the stress field considerably differs from the Classical one, while this difference practically vanishes in the bulk regions of the nanowire. It is also demonstrated that the Surface with positive (negative) shear modulus applies an extra non-Classical repelling (attracting) image force to the dislocation, which can change the nature of the equilibrium positions depending on the system parameters. At the same time, the non-Classical solution fails when the dislocation approaches very close to the Surface/interface with negative shear modulus. The effects of the core–shell eccentricity and nanowire diameter on dislocation behavior are discussed. It is shown that the non-Classical Surface/interface effect has a short-range character and becomes more pronounced when the nanowire diameter is smaller than 20 nm.