The Experts below are selected from a list of 243 Experts worldwide ranked by ideXlab platform

Francisco Cuadros - One of the best experts on this subject based on the ideXlab platform.

  • Application of Hard-Sphere and Hard-Disk Equations of State to the Weeks–Chandler–Andersen Reference System
    Theory and Simulation of Hard-Sphere Fluids and Related Systems, 2020
    Co-Authors: Angel Mulero, C. Galán, I. Cachadiña, Francisco Cuadros
    Abstract:

    Perturbation theories in statistical mechanics are based on the separation of the contributions of repulsive and attractive interMolecular forces. The former can be modeled by an appropriate modification of the hard-sphere or hard-disk properties through a scaling procedure, for which a temperaturedependent Molecular Diameter is needed. In this chapter, we analyze such a scaling procedure when applied to the well-known Weeks–Chandler–Andersen perturbation theory. Calculations are performed not only for the whole range of temperatures and densities, but attention is also focused on certain zones of the phase diagram of special interest. The best choices for the combination of equations of state and Molecular Diameters are given, following accuracy and/or simplicity criteria.

  • Application of hard sphere equations of state to the Weeks-Chandler-Andersen reference system
    Journal of Chemical Physics, 1999
    Co-Authors: Angel Mulero, C. Galán, Francisco Cuadros
    Abstract:

    Six analytical expressions (four of which have been published recently) for the equation of state of a hard sphere system, together with two different expressions for the Molecular Diameter, have been tested in order to reproduce Molecular dynamics results for pressure and potential energy of the Weeks–Chandler–Andersen reference system for the Lennard-Jones potential. The best choices for the combination of equations of state and Molecular Diameters in the calculation of those properties are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

  • Test of equations of state for the Weeks–Chandler–Andersen reference system of two-dimensional Lennard-Jones fluids
    Journal of Chemical Physics, 1997
    Co-Authors: Angel Mulero, Francisco Cuadros, C. Galán
    Abstract:

    Molecular dynamics results of pressure and potential energy for the reference system of the Weeks–Chandler–Andersen theory applied to two-dimensional fluids have been obtained in a wide range of temperatures and densities. These results are used to test the validity of six different analytical equations of state for hard-disk fluids proposed in the literature (some of which have been published recently), together with two different analytical expressions for the Molecular Diameter, to describe the properties of the above-mentioned fluids. The best choices for the combination of equations of state and Molecular Diameters in the calculation of the pressure and potential energy are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

Angel Mulero - One of the best experts on this subject based on the ideXlab platform.

  • Application of Hard-Sphere and Hard-Disk Equations of State to the Weeks–Chandler–Andersen Reference System
    Theory and Simulation of Hard-Sphere Fluids and Related Systems, 2020
    Co-Authors: Angel Mulero, C. Galán, I. Cachadiña, Francisco Cuadros
    Abstract:

    Perturbation theories in statistical mechanics are based on the separation of the contributions of repulsive and attractive interMolecular forces. The former can be modeled by an appropriate modification of the hard-sphere or hard-disk properties through a scaling procedure, for which a temperaturedependent Molecular Diameter is needed. In this chapter, we analyze such a scaling procedure when applied to the well-known Weeks–Chandler–Andersen perturbation theory. Calculations are performed not only for the whole range of temperatures and densities, but attention is also focused on certain zones of the phase diagram of special interest. The best choices for the combination of equations of state and Molecular Diameters are given, following accuracy and/or simplicity criteria.

  • Application of hard sphere equations of state to the Weeks-Chandler-Andersen reference system
    Journal of Chemical Physics, 1999
    Co-Authors: Angel Mulero, C. Galán, Francisco Cuadros
    Abstract:

    Six analytical expressions (four of which have been published recently) for the equation of state of a hard sphere system, together with two different expressions for the Molecular Diameter, have been tested in order to reproduce Molecular dynamics results for pressure and potential energy of the Weeks–Chandler–Andersen reference system for the Lennard-Jones potential. The best choices for the combination of equations of state and Molecular Diameters in the calculation of those properties are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

  • Test of equations of state for the Weeks–Chandler–Andersen reference system of two-dimensional Lennard-Jones fluids
    Journal of Chemical Physics, 1997
    Co-Authors: Angel Mulero, Francisco Cuadros, C. Galán
    Abstract:

    Molecular dynamics results of pressure and potential energy for the reference system of the Weeks–Chandler–Andersen theory applied to two-dimensional fluids have been obtained in a wide range of temperatures and densities. These results are used to test the validity of six different analytical equations of state for hard-disk fluids proposed in the literature (some of which have been published recently), together with two different analytical expressions for the Molecular Diameter, to describe the properties of the above-mentioned fluids. The best choices for the combination of equations of state and Molecular Diameters in the calculation of the pressure and potential energy are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

C. Galán - One of the best experts on this subject based on the ideXlab platform.

  • Application of Hard-Sphere and Hard-Disk Equations of State to the Weeks–Chandler–Andersen Reference System
    Theory and Simulation of Hard-Sphere Fluids and Related Systems, 2020
    Co-Authors: Angel Mulero, C. Galán, I. Cachadiña, Francisco Cuadros
    Abstract:

    Perturbation theories in statistical mechanics are based on the separation of the contributions of repulsive and attractive interMolecular forces. The former can be modeled by an appropriate modification of the hard-sphere or hard-disk properties through a scaling procedure, for which a temperaturedependent Molecular Diameter is needed. In this chapter, we analyze such a scaling procedure when applied to the well-known Weeks–Chandler–Andersen perturbation theory. Calculations are performed not only for the whole range of temperatures and densities, but attention is also focused on certain zones of the phase diagram of special interest. The best choices for the combination of equations of state and Molecular Diameters are given, following accuracy and/or simplicity criteria.

  • Application of hard sphere equations of state to the Weeks-Chandler-Andersen reference system
    Journal of Chemical Physics, 1999
    Co-Authors: Angel Mulero, C. Galán, Francisco Cuadros
    Abstract:

    Six analytical expressions (four of which have been published recently) for the equation of state of a hard sphere system, together with two different expressions for the Molecular Diameter, have been tested in order to reproduce Molecular dynamics results for pressure and potential energy of the Weeks–Chandler–Andersen reference system for the Lennard-Jones potential. The best choices for the combination of equations of state and Molecular Diameters in the calculation of those properties are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

  • Test of equations of state for the Weeks–Chandler–Andersen reference system of two-dimensional Lennard-Jones fluids
    Journal of Chemical Physics, 1997
    Co-Authors: Angel Mulero, Francisco Cuadros, C. Galán
    Abstract:

    Molecular dynamics results of pressure and potential energy for the reference system of the Weeks–Chandler–Andersen theory applied to two-dimensional fluids have been obtained in a wide range of temperatures and densities. These results are used to test the validity of six different analytical equations of state for hard-disk fluids proposed in the literature (some of which have been published recently), together with two different analytical expressions for the Molecular Diameter, to describe the properties of the above-mentioned fluids. The best choices for the combination of equations of state and Molecular Diameters in the calculation of the pressure and potential energy are given. It is shown how that choice may differ for different ranges of temperatures and densities, and how there is not a direct relation between the simplicity or complexity of the analytical expressions and their accuracy.

David Chandler - One of the best experts on this subject based on the ideXlab platform.

  • the hydrophobic effect and the influence of solute solvent attractions
    Journal of Physical Chemistry B, 2002
    Co-Authors: David M Huang, David Chandler
    Abstract:

    We have studied the effect of weak solute−solvent attractions on the solvation of nonpolar molecules in water at ambient conditions using an extension and improved parameterization of the theory of solvation due to Lum, Chandler, and Weeks [J. Phys. Chem. B 1999, 103, 4570]. With a reasonable strength of alkane−water interactions, an accurate prediction of the alkane−water interfacial tension is obtained. As previously established for solutes with no attractive interactions with water, the free energy of solvation scales with volume for small solutes and with surface area for large solutes. The crossover to the latter regime occurs on a Molecular length scale. It is associated with the formation of a liquid−vaporlike interface, a drying interface, between the large hydrophobic solute and liquid water. In the absence of attractions, this interface typically lies more than one solvent Molecular Diameter away from the hard sphere surface. With the addition of attractive interactions between water and the har...

Y S Djikaev - One of the best experts on this subject based on the ideXlab platform.

  • effect of hydrogen bonding between water molecules on their density distribution near a hydrophobic surface
    Journal of Physical Chemistry Letters, 2011
    Co-Authors: Eli Ruckenstein, Y S Djikaev
    Abstract:

    The number and energy of hydrogen bonds that a water molecule forms in the vicinity of a hydrophobic surface differ from their bulk values. Such an alteration gives rise to a hydrogen bond contribution to the external potential field whereto a water molecule is subjected in the vicinity of a hydrophobic surface. This contribution is repulsive and can be determined by using a recently developed probabilistic approach to water–water hydrogen bonding. Combining the probabilistic approach with the density functional theory, we have found that the hydrogen bond contribution to the external potential plays a crucial role in the formation of a thin depletion layer (of thickness of a Molecular Diameter and of very low density) between liquid water and hydrophobic surface.