Class IonParametersMM.IonData

java.lang.Object
neqsim.thermo.util.constants.IonParametersMM.IonData
Enclosing class:
IonParametersMM
public static class IonParametersMM.IonData extends Object
Data class to hold ion parameters (for water as default solvent).
Version:
$Id: $Id
Author:
Even Solbraa

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    final int
    charge
    Ionic charge.
    final double
    sigma
    Lennard-Jones diameter [Å].
    final double
    u0_iw
    Ion-solvent interaction at reference temperature [K].
    final double
    uT_iw
    Temperature coefficient of ion-solvent interaction [K/K].

  • Constructor Summary

    Constructors
    Constructor
    Description
    IonData(double sigma, double u0_iw, double uT_iw, int charge)
    Constructor for IonData.

  • Method Summary

    Modifier and Type
    Method
    Description
    double
    getBornRadius()
    Calculate Born radius using Maribo-Mogensen correlation.
    double
    getInteractionEnergy(double temperature)
    Calculate ion-solvent interaction energy at given temperature.

    Methods inherited from class Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Field Details

    • sigma

      public final double sigma
      Lennard-Jones diameter [Å].

    • u0_iw

      public final double u0_iw
      Ion-solvent interaction at reference temperature [K].

    • uT_iw

      public final double uT_iw
      Temperature coefficient of ion-solvent interaction [K/K].

    • charge

      public final int charge
      Ionic charge.

  • Constructor Details

    • IonData

      public IonData(double sigma, double u0_iw, double uT_iw, int charge)
      Constructor for IonData.
      Parameters:
      sigma - Lennard-Jones diameter in Ångströms
      u0_iw - ion-solvent interaction at 298.15 K in Kelvin
      uT_iw - temperature coefficient of interaction in K/K
      charge - ionic charge

  • Method Details

    • getInteractionEnergy

      public double getInteractionEnergy(double temperature)
      Calculate ion-solvent interaction energy at given temperature.
      Parameters:
      temperature - temperature in Kelvin
      Returns:
      interaction energy in Kelvin

    • getBornRadius

      public double getBornRadius()
      Calculate Born radius using Maribo-Mogensen correlation.
      Returns:
      Born radius in Ångströms