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NUCLEATION_KINETICS

Defines nucleation reaction type and associated parameters to be coupled to mineral precipitation-dissolution reactions.

Required Cards:

NUCLEATION_KINETICS

Opens the block.

[CLASSICAL,SIMPLIFIED] <string>

Specifies type [CLASSICIAL,SIMPLIFIED] and name of nucleation reaction.

CLASSICAL

Eq. 3 from Pham et al., 2011

\(\hspace{1cm}\text{rate} = k_N \exp\left(-\beta N_A f(\theta)\left(\frac{\nu \sigma^{3/2}}{\left(RT\right)^{3/2}\ln\Omega}\right)^2\right)\hspace{1cm}\)

where \(\Omega\) is \(K_m Q_m\) from (1)

RATE_CONSTANT <float>

Rate constant \(k_N\) [mol/sec]

GEOMETRIC_SHAPE_FACTOR <float>

Geometric shape factor \(\beta\) [-]

HETEROGENEOUS_CORRECTION_FACTOR <float>

Correction factor for heterogeneous nucleation \(f\left(\theta\right)\) [-]

SURFACE_TENSION <float>

Surface tension \(\sigma\) [N/m]

SIMPLIFIED

from Eq. 4 from Pham et al., 2011

\(\hspace{1cm}\text{rate} = k_N \exp\left(-\Gamma \left(\frac{1}{\left(T\right)^{3/2}\ln\Omega}\right)^2\right)\hspace{1cm}\)

where \(\Omega\) is \(K_m Q_m\) from (1)

RATE_CONSTANT <float>

Rate constant \(k_N\) [mol/sec]

GAMMA <float>

Lumped \(\Gamma\) parameter [-]

Examples

CHEMISTRY
  ...
  MINERAL_KINETICS
    Quartz
      RATE_CONSTANT 2.d-11 mol/m^2-sec
      NUCLEATION_KINETICS classical_eq
      SURFACE_AREA_FUNCTION MINERAL_MASS
      SPECIFIC_SURFACE_AREA 0.041 m^2/g
    /
  /
  NUCLEATION_KINETICS
    SIMPLIFIED simplified_eq
      RATE_CONSTANT 1.d-5
      GAMMA 1.d10
    /
  /
  NUCLEATION_KINETICS
    CLASSICAL classical_eq
      RATE_CONSTANT 1.d-5
      GEOMETRIC_SHAPE_FACTOR 0.65
      HETEROGENEOUS_CORRECTION_FACTOR 0.15
      SURFACE_TENSION 0.685
    /
  /
END