MaterialProperties Struct Reference

#include <ERF_MaterialProperties.H>

Collaboration diagram for MaterialProperties:

Public Member Functions
AMREX_GPU_HOST_DEVICE	MaterialProperties (const Species::Name &a_name)
	Constructor. More...
AMREX_GPU_HOST_DEVICE	MaterialProperties (const MaterialProperties &a_matprop)
	Copy constructor. More...
AMREX_GPU_HOST_DEVICE	~MaterialProperties ()=default
	Default destructor. More...
AMREX_GPU_HOST void	print () const
	Print parameters. More...
AMREX_GPU_HOST_DEVICE void	setProperties_H2O ()
	Set this material to H20. More...
AMREX_GPU_HOST_DEVICE void	setProperties_water ()
	Set this material to water. More...
AMREX_GPU_HOST_DEVICE void	setProperties_agua ()
	Set this material to agua. More...
AMREX_GPU_HOST_DEVICE void	setProperties_NaCl ()
	Set this material to NaCl. More...
AMREX_GPU_HOST_DEVICE void	setProperties_NH42SO4 ()
	Set this material to ammonium sulfate. More...
AMREX_GPU_HOST_DEVICE void	setProperties_NH4HSO4 ()
	Set this material to ammonium bisulfate. More...
AMREX_GPU_HOST_DEVICE void	setProperties_soil ()
	Set this material to soil. More...
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real	molarHeatCapacity (const amrex::Real a_T) const
	Return the molar heat capacity. More...
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real	surfaceTension (const amrex::Real a_T) const
	Compute the surface tension coeff given temperature. More...
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real	coeffCurv (const amrex::Real a_T) const
	Return the coeff of curvature given the temperature. More...
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real	coeffVPSolute () const
	Return the vapour pressure coefficient. More...
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real	coeffMolecularDiffusion (const amrex::Real a_T, const amrex::Real a_P) const
	Return the molecular diffusion coefficient given temperature and pressure. More...
AMREX_GPU_HOST AMREX_FORCE_INLINE void	computeSaturationPressure (amrex::MultiFab &a_e, const amrex::MultiFab &a_T) const
	Compute saturation pressure. More...
AMREX_GPU_HOST AMREX_FORCE_INLINE void	computeSaturationVapFrac (amrex::MultiFab &a_S, const amrex::MultiFab &a_T, const amrex::MultiFab &a_p) const
	Compute saturation vapour fraction. More...

Public Attributes
Species::Name	m_name = Species::Name::none
amrex::Real	m_density = DBL_MAX
amrex::Real	m_ionization = DBL_MAX
amrex::Real	m_mol_weight = DBL_MAX
amrex::Real	m_lat_vap = DBL_MAX
amrex::Real	m_Rv = DBL_MAX
amrex::Real	m_Tc = DBL_MAX
amrex::Real	m_Tb = DBL_MAX
amrex::Real	m_Nav_by_molweight = DBL_MAX
amrex::Real	m_mol_Cp_coeffs [7]
bool	m_is_soluble = false
bool	m_is_water = false
decltype(saturation_funcs::compute_saturation_pressure_null) *	m_saturation_pressure_func = nullptr
decltype(saturation_funcs::compute_saturation_vapfrac_null) *	m_saturation_vapfrac_func = nullptr

Static Public Attributes
static constexpr amrex::Real	s_N_av = 6.02214076e23
static constexpr amrex::Real	s_kb = 1.380649e-23
static constexpr amrex::Real	s_mol_weight_air = 0.0289647
static constexpr amrex::Real	s_sigma_air = 3.62e-10
static constexpr amrex::Real	s_eps_air_k = 97

Detailed Description

Class for material properties

Constructor & Destructor Documentation

MaterialProperties() [1/2]

AMREX_GPU_HOST_DEVICE MaterialProperties::MaterialProperties

(

const Species::Name &

a_name

)

Constructor.

{
    m_name = a_name;
 
    if (a_name == Species::Name::H2O) {
        setProperties_H2O();
    } else if (a_name == Species::Name::water) {
        setProperties_water();
    } else if (a_name == Species::Name::agua) {
        setProperties_agua();
    } else if (a_name == Species::Name::NaCl) {
        setProperties_NaCl();
    } else if (a_name == Species::Name::NH42SO4) {
        setProperties_NH42SO4();
    } else if (a_name == Species::Name::NH4HSO4) {
        setProperties_NH4HSO4();
    } else if (a_name == Species::Name::soil) {
        setProperties_soil();
    } else {
        amrex::Abort("ERROR: undefined material in MaterialProperties()");
    }
    m_is_soluble = (m_ionization > 0);
}

MaterialProperties() [2/2]

AMREX_GPU_HOST_DEVICE MaterialProperties::MaterialProperties

(

const MaterialProperties &

a_matprop

)

Copy constructor.

{
    m_name = a_matprop.m_name;
    m_density = a_matprop.m_density;
    m_ionization = a_matprop.m_ionization;
    m_mol_weight = a_matprop.m_mol_weight;
    m_lat_vap = a_matprop.m_lat_vap;
    m_Rv = a_matprop.m_Rv;
    m_Tc = a_matprop.m_Tc;
    m_Tb = a_matprop.m_Tb;
    m_Nav_by_molweight = a_matprop.m_Nav_by_molweight;
    for (auto i = 0; i < 7; i++) { m_mol_Cp_coeffs[i] = a_matprop.m_mol_Cp_coeffs[i]; }
    m_is_soluble = a_matprop.m_is_soluble;
    m_is_water = a_matprop.m_is_water;
    AMREX_IF_ON_HOST((
        m_saturation_pressure_func = a_matprop.m_saturation_pressure_func;
        m_saturation_vapfrac_func = a_matprop.m_saturation_vapfrac_func;
    ))
}

~MaterialProperties()

AMREX_GPU_HOST_DEVICE MaterialProperties::~MaterialProperties ( )

default

Default destructor.

Member Function Documentation

coeffCurv()

AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real MaterialProperties::coeffCurv ( const amrex::Real  a_T ) const

inline

Return the coeff of curvature given the temperature.

    {
        auto surf_tens = surfaceTension(a_T);
        auto retval = 2 * surf_tens / (m_Rv * m_density);
        return retval;
    }

Here is the call graph for this function:

coeffMolecularDiffusion()

AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real MaterialProperties::coeffMolecularDiffusion ( const amrex::Real  a_T, const amrex::Real  a_P  ) const

inline

Return the molecular diffusion coefficient given temperature and pressure.

    {
        if (m_is_water) {
 
            return diffelq; // from ERF_Constants.H (2.21e-05 [m^2 s^{-1}])
 
        } else {
 
            auto mol_weight_v = s_N_av/m_Nav_by_molweight;
            auto sigma = 1.18e-8 * std::cbrt(mol_weight_v/m_density);
            auto sigma_v_air = 0.5 * (sigma + s_sigma_air);
 
            auto eps_v = 1.15 * m_Tb * s_kb;
            auto eps_v_air = std::sqrt( eps_v * s_eps_air_k * s_kb);
            auto T_star = a_T / (eps_v_air/s_kb);
 
            auto omegaD =    1.06036 / std::pow(T_star, 0.1561)
                          +  0.193   / std::exp(0.47635*T_star)
                          +  1.03587 / std::exp(1.52996*T_star)
                          +  1.76474 / std::exp(3.89411*T_star);
 
            auto term1 = 3 * std::sqrt( s_kb*a_T * s_kb*a_T * s_kb*a_T);
            auto term2 = 8.0 * std::sqrt(2*PI) * a_P * sigma_v_air*sigma_v_air * omegaD;
            auto term3 = std::sqrt( m_Nav_by_molweight + s_N_av/s_mol_weight_air );
 
            auto retval = term1*term3/term2;
            return retval;
        }
    }

coeffVPSolute()

AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real MaterialProperties::coeffVPSolute ( ) const

inline

Return the vapour pressure coefficient.

    {
        auto retval = (0.75/PI)*(m_mol_weight/m_density);
        if (m_is_water) {
            retval = 4.3e-06;
        }
        return retval;
    }

computeSaturationPressure()

AMREX_GPU_HOST AMREX_FORCE_INLINE void MaterialProperties::computeSaturationPressure ( amrex::MultiFab &  a_e, const amrex::MultiFab &  a_T  ) const

inline

Compute saturation pressure.

    {
        m_saturation_pressure_func(a_e, a_T);
    }

computeSaturationVapFrac()

AMREX_GPU_HOST AMREX_FORCE_INLINE void MaterialProperties::computeSaturationVapFrac ( amrex::MultiFab &  a_S, const amrex::MultiFab &  a_T, const amrex::MultiFab &  a_p  ) const

inline

Compute saturation vapour fraction.

    {
        m_saturation_vapfrac_func(a_S, a_T, a_p);
    }

molarHeatCapacity()

AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real MaterialProperties::molarHeatCapacity ( const amrex::Real  a_T ) const

inline

Return the molar heat capacity.

    {
        auto retval = 0.0;
        auto term = 1.0;
        for (auto i = 0; i < 7; i++) {
            retval += (m_mol_Cp_coeffs[i] * term);
            term *= a_T;
        }
        return retval;
    }

Referenced by surfaceTension().

Here is the caller graph for this function:

print()

AMREX_GPU_HOST void MaterialProperties::print ( ) const

inline

Print parameters.

                       {
        amrex::Print() << "Material properties of " << amrex::getEnumNameString(m_name) << ":\n";
        amrex::Print() << "    density: " << m_density << "\n";
        amrex::Print() << "    ionization: " << m_ionization << "\n";
        amrex::Print() << "    mol. weight: " << m_mol_weight << "\n";
        amrex::Print() << "    latent heat (vap.): " << m_lat_vap << "\n";
        amrex::Print() << "    Rv: " << m_Rv << "\n";
        amrex::Print() << "    Tc: " << m_Tc << "\n";
        amrex::Print() << "    Tb: " << m_Tb << "\n";
        amrex::Print() << "    N_av/mol.weight: " << m_Nav_by_molweight << "\n";
        amrex::Print() << "    mol. Cp coeffs: ";
        for (int i = 0; i < 7; i++) { amrex::Print() << m_mol_Cp_coeffs[i] << ", "; }
        amrex::Print() << "\n";
    }

setProperties_agua()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_agua

(

)

Set this material to agua.

{
    setProperties_H2O();
}

setProperties_H2O()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_H2O

(

)

Set this material to H20.

{
    m_density = rhor; // ERF_Constants.H
 
    m_ionization = 0;
    m_mol_weight = 1.802e-02; // kg mol^-1
    m_lat_vap = L_v; // ERF_Constants.H
    m_Rv = R_v; // ERF_Constants.H
    m_Tb = 373.15; // K
    m_Nav_by_molweight = s_N_av / m_mol_weight;
    m_is_water = true;
 
    AMREX_IF_ON_HOST((
        m_saturation_pressure_func = saturation_funcs::compute_saturation_pressure_H2O;
        m_saturation_vapfrac_func = saturation_funcs::compute_saturation_vapfrac_H2O;
    ))
 
}

Here is the call graph for this function:

setProperties_NaCl()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_NaCl

(

)

Set this material to NaCl.

{
    m_density = 2170.0;
 
    m_ionization = 2;
    m_mol_weight = 5.844e-02; //kg mol^-1
 
    m_saturation_pressure_func = nullptr;
    m_saturation_vapfrac_func = nullptr;
}

setProperties_NH42SO4()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_NH42SO4

(

)

Set this material to ammonium sulfate.

{
    m_density = 1770.0;
 
    m_ionization = 3; // 2xNH4 + 1xSO4
    m_mol_weight = 1.3214e-01; //kg mol^-1
 
    m_saturation_pressure_func = nullptr;
    m_saturation_vapfrac_func = nullptr;
}

setProperties_NH4HSO4()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_NH4HSO4

(

)

Set this material to ammonium bisulfate.

{
    m_density = 1780.0;
 
    m_ionization = 2; // NH4+ and HSO4-
    m_mol_weight = 1.1511e-01; //kg mol^-1
 
    m_saturation_pressure_func = nullptr;
    m_saturation_vapfrac_func = nullptr;
}

setProperties_soil()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_soil

(

)

Set this material to soil.

{
    m_density = 1220.0; // loose dry dirt
 
    m_ionization = 0;
 
    m_saturation_pressure_func = nullptr;
    m_saturation_vapfrac_func = nullptr;
}

setProperties_water()

AMREX_GPU_HOST_DEVICE void MaterialProperties::setProperties_water

(

)

Set this material to water.

{
    setProperties_H2O();
}

surfaceTension()

AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real MaterialProperties::surfaceTension ( const amrex::Real  a_T ) const

inline

Compute the surface tension coeff given temperature.

    {
        if (m_is_water) {
            return amrex::Real(0.076148325); // N m^{-1}
        } else {
            auto term1 = 6.0 * std::cbrt(s_N_av);
            auto term2 = std::cbrt((m_density/m_mol_weight)*(m_density/m_mol_weight));
            auto retval = molarHeatCapacity(a_T)*(term2/term1)*(m_Tc - a_T);
            return retval;
        }
    }

Referenced by coeffCurv().

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

m_density

amrex::Real MaterialProperties::m_density = DBL_MAX

density

Referenced by coeffCurv(), coeffMolecularDiffusion(), coeffVPSolute(), MaterialProperties(), print(), and surfaceTension().

m_ionization

amrex::Real MaterialProperties::m_ionization = DBL_MAX

ionization

Referenced by MaterialProperties(), and print().

m_is_soluble

bool MaterialProperties::m_is_soluble = false

is soluble in water?

Referenced by MaterialProperties().

m_is_water

bool MaterialProperties::m_is_water = false

is this water?

Referenced by coeffMolecularDiffusion(), coeffVPSolute(), MaterialProperties(), and surfaceTension().

m_lat_vap

amrex::Real MaterialProperties::m_lat_vap = DBL_MAX

latent heat of vaporization

Referenced by MaterialProperties(), and print().

m_mol_Cp_coeffs

amrex::Real MaterialProperties::m_mol_Cp_coeffs[7]

Initial value:

= {  amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX),
                                        amrex::Real(DBL_MAX) }

vector of molar heat capacity polynomial coeffs

Referenced by MaterialProperties(), molarHeatCapacity(), and print().

m_mol_weight

amrex::Real MaterialProperties::m_mol_weight = DBL_MAX

molecular weight (condensate)

Referenced by coeffVPSolute(), MaterialProperties(), print(), and surfaceTension().

m_name

Species::Name MaterialProperties::m_name = Species::Name::none

name

Referenced by MaterialProperties(), and print().

m_Nav_by_molweight

amrex::Real MaterialProperties::m_Nav_by_molweight = DBL_MAX

Avogadro number by vapour mol. weight

Referenced by coeffMolecularDiffusion(), MaterialProperties(), and print().

m_Rv

amrex::Real MaterialProperties::m_Rv = DBL_MAX

gas constant for vapour of this material

Referenced by coeffCurv(), MaterialProperties(), and print().

m_saturation_pressure_func

decltype(saturation_funcs::compute_saturation_pressure_null) * MaterialProperties::m_saturation_pressure_func = nullptr

pointer to function to compute saturation pressure

Referenced by computeSaturationPressure(), and MaterialProperties().

m_saturation_vapfrac_func

decltype(saturation_funcs::compute_saturation_vapfrac_null) * MaterialProperties::m_saturation_vapfrac_func = nullptr

pointer to function to compute vapour fraction

Referenced by computeSaturationVapFrac(), and MaterialProperties().

m_Tb

amrex::Real MaterialProperties::m_Tb = DBL_MAX

boiling temperature

Referenced by coeffMolecularDiffusion(), MaterialProperties(), and print().

m_Tc

amrex::Real MaterialProperties::m_Tc = DBL_MAX

critical temperature for surface tension

Referenced by MaterialProperties(), print(), and surfaceTension().

s_eps_air_k

constexpr amrex::Real MaterialProperties::s_eps_air_k = 97

staticconstexpr

Temperature parameter for air [K]

Referenced by coeffMolecularDiffusion().

s_kb

constexpr amrex::Real MaterialProperties::s_kb = 1.380649e-23

staticconstexpr

Boltzmann constant [J K^{-1}]

Referenced by coeffMolecularDiffusion().

s_mol_weight_air

constexpr amrex::Real MaterialProperties::s_mol_weight_air = 0.0289647

staticconstexpr

Molecular weight of air [kg mol^{-1}]

Referenced by coeffMolecularDiffusion().

s_N_av

constexpr amrex::Real MaterialProperties::s_N_av = 6.02214076e23

staticconstexpr

Avogadro's number

Referenced by coeffMolecularDiffusion(), and surfaceTension().

s_sigma_air

constexpr amrex::Real MaterialProperties::s_sigma_air = 3.62e-10

staticconstexpr

Molecular length scale of air [m]

Referenced by coeffMolecularDiffusion().

---

The documentation for this struct was generated from the following files:

• Source/MaterialProperties/ERF_MaterialProperties.H
• Source/MaterialProperties/ERF_MaterialProperties.cpp