GRINS-0.8.0
List of all members | Public Member Functions | Protected Member Functions | Protected Attributes
GRINS::AbsorptionCoeff< Chemistry > Class Template Reference

Evaluates the Beer-Lambert Law at a given point in space. More...

#include <absorption_coeff.h>

Inheritance diagram for GRINS::AbsorptionCoeff< Chemistry >:
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Collaboration diagram for GRINS::AbsorptionCoeff< Chemistry >:
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Public Member Functions

 AbsorptionCoeff (SharedPtr< Chemistry > &chem, SharedPtr< HITRAN > &hitran, libMesh::Real nu_min, libMesh::Real nu_max, libMesh::Real desired_nu, const std::string &species, libMesh::Real thermo_pressure)
 
virtual libMesh::Real operator() (const libMesh::FEMContext &context, const libMesh::Point &qp_xyz, const libMesh::Real t)
 Calculate the absorption coefficient at a quadratue point. More...
 
virtual void operator() (const libMesh::FEMContext &context, const libMesh::Point &p, const libMesh::Real time, libMesh::DenseVector< libMesh::Real > &output)
 Not used. More...
 
virtual void derivatives (libMesh::FEMContext &context, const libMesh::Point &qp_xyz, const libMesh::Real &JxW, const unsigned int qoi_index, const libMesh::Real time)
 Calculate the derivative of the absorption coefficient at a QP with respect to all state variables. More...
 
virtual libMesh::UniquePtr< libMesh::FEMFunctionBase< libMesh::Real > > clone () const
 Not used. More...
 

Protected Member Functions

libMesh::Real kv (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Absorption coefficient [cm^-1]. More...
 
libMesh::Real d_kv_dT (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Absorption coefficient temperature derivative. More...
 
libMesh::Real d_kv_dP (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Absorption coefficient pressure derivative. More...
 
libMesh::Real d_kv_dY (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Absorption coefficient mass fraction derivative. More...
 
libMesh::Real Sw (libMesh::Real T, libMesh::Real P, unsigned int i)
 Linestrength [cm^-2 atm^-1]. More...
 
libMesh::Real dS_dT (libMesh::Real T, libMesh::Real P, unsigned int i)
 Linestrength temperature derivative. More...
 
libMesh::Real dS_dP (libMesh::Real T, libMesh::Real P, unsigned int i)
 Linestrength pressure derivative. More...
 
libMesh::Real nu_D (libMesh::Real T, libMesh::Real P, unsigned int i)
 Doppler broadening [cm^-1]. More...
 
libMesh::Real d_nuD_dT (libMesh::Real T, libMesh::Real P, unsigned int i)
 Doppler broadening temperature derivative. More...
 
libMesh::Real d_nuD_dP (libMesh::Real T, unsigned int i)
 Doppler broadening pressure derivative. More...
 
libMesh::Real nu_C (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Collisional broadening [cm^-1]. More...
 
libMesh::Real d_nuC_dT (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Collisional broadening temperature derivative. More...
 
libMesh::Real d_nuC_dP (libMesh::Real T, std::vector< libMesh::Real > Y, unsigned int i)
 Collisional broadening pressure derivative. More...
 
libMesh::Real d_nuC_dY (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Collisional broadening mass fraction derivative. More...
 
libMesh::Real voigt (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Calculate the Voigt profile [cm^-1]. More...
 
libMesh::Real d_voigt_dT (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt profile temperature derivative. More...
 
libMesh::Real d_voigt_dP (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt profile pressure derivative. More...
 
libMesh::Real d_voigt_dY (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt profile mass fraction derivative. More...
 
void init_voigt ()
 Initialize the coeff matrix for calculating the Voigt profile. More...
 
libMesh::Real voigt_a (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt a parameter. More...
 
libMesh::Real d_voigt_a_dT (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt a parameter temperature derivative. More...
 
libMesh::Real d_voigt_a_dP (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt a parameter pressure derivative. More...
 
libMesh::Real d_voigt_a_dY (libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
 Voigt a parameter mass fraction derivative. More...
 
libMesh::Real voigt_w (libMesh::Real T, libMesh::Real P, unsigned int i)
 Voigt w parameter. More...
 
libMesh::Real d_voigt_w_dT (libMesh::Real T, libMesh::Real P, unsigned int i)
 Voigt w parameter temperature derivative. More...
 
libMesh::Real d_voigt_w_dP (libMesh::Real T, libMesh::Real P, unsigned int i)
 Voigt w parameter pressure derivative. More...
 
libMesh::Real get_nu (libMesh::Real P, unsigned int i)
 Pressure shift of linecenter wavenumber. More...
 
libMesh::Real d_nu_dP (unsigned int i)
 Derivative of pressure-shifted linecenter wavenumber. More...
 
libMesh::Real dX_dY (std::vector< libMesh::Real > Y)
 Mole fraction derivative with respect to mass fraction. More...
 
libMesh::Real dQ_dT (libMesh::Real T, unsigned int iso)
 Partition Function derivative (finite difference) More...
 
 AbsorptionCoeff ()
 User should not call empty constructor. More...
 

Protected Attributes

SharedPtr< Chemistry > _chemistry
 Antioch/Cantera object. More...
 
SharedPtr< HITRAN > _hitran
 HITRAN. More...
 
libMesh::Real _nu
 Desired wavenumber [cm^-1]. More...
 
PrimitiveTempFEVariables & _T_var
 
PressureFEVariable & _P_var
 
SpeciesMassFractionsVariable & _Y_var
 
libMesh::Real _T0
 Reference temperature [K]. More...
 
libMesh::Real _Pref
 Reference pressure [atm]. More...
 
libMesh::Real _rad_coeff
 Second radiation coefficient [cm K]. More...
 
unsigned int _min_index
 Index of minimum wavenumber. More...
 
unsigned int _max_index
 Index of maximum wavenumber. More...
 
libMesh::Real _thermo_pressure
 Thermodynamic Pressure [atm]. More...
 
bool _calc_thermo_pressure
 Flag for whether Thermodynamic Pressure is calculated or constant. More...
 
unsigned int _species_idx
 Index for the species of interest. More...
 
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
 2D coefficient matrix for approximating the Voigt profile More...
 

Detailed Description

template<typename Chemistry>
class GRINS::AbsorptionCoeff< Chemistry >

Evaluates the Beer-Lambert Law at a given point in space.

It is intended to be used with the IntegratedFunction class for QoI evaluation.

We use the differential form for calculating the absorbance $ \alpha_{\nu} $

$ \alpha_{\nu} = -\frac{dI_{\nu}}{I_{\nu}} = k_{\nu} dx $

This class calculates the spectral absorption coefficient, denoted above as $ k_{\nu} $, which is passed back to IntegratedFunction::element_qoi() to evaluate the integral Beer-Lambert law

$ \frac{I_{\nu}}{I_{\nu}^0} = \exp\left\{- \int_0^L k_{\nu} dx\right\} $

This class operates internally in [cm], [K], and [atm] since those are the base units used in the HITRAN data. In addition, the coefficients used in calculating the Voigt profile require these units to be used.

However, values given to the physics class(es) must be in standard SI units [m] and [Pa].

A chemistry library (Antioch or Cantera) is also required.

Definition at line 63 of file absorption_coeff.h.

Constructor & Destructor Documentation

template<typename Chemistry >
GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff ( SharedPtr< Chemistry > &  chem,
SharedPtr< HITRAN > &  hitran,
libMesh::Real  nu_min,
libMesh::Real  nu_max,
libMesh::Real  desired_nu,
const std::string &  species,
libMesh::Real  thermo_pressure 
)
Parameters
chemAntiochChemistry or CanteraMixture object
hitranA HITRAN object
nu_minThe minimum wavenumber to use in calculating $ k_{\nu} $, inclusive
nu_maxThe maximum wavenumber to use in calculating $ k_{\nu} $, inclusive
desired_nuWavenumber at which to calculate the absorption, [ $ cm^{-1} $]
speciesThe string representing the species of interest (much match species given in input file)
termo_pressureThe thermodynamic pressure (in [Pa]), or -1.0 if non-constant

Definition at line 50 of file absorption_coeff.C.

References GRINS::AbsorptionCoeff< Chemistry >::_calc_thermo_pressure, GRINS::AbsorptionCoeff< Chemistry >::_chemistry, GRINS::AbsorptionCoeff< Chemistry >::_hitran, GRINS::AbsorptionCoeff< Chemistry >::_max_index, GRINS::AbsorptionCoeff< Chemistry >::_min_index, GRINS::AbsorptionCoeff< Chemistry >::_species_idx, GRINS::AbsorptionCoeff< Chemistry >::_thermo_pressure, and GRINS::AbsorptionCoeff< Chemistry >::init_voigt().

54  : _chemistry(chem),
55  _hitran(hitran),
56  _nu(desired_nu),
57  _T_var(GRINSPrivate::VariableWarehouse::get_variable_subclass<PrimitiveTempFEVariables>("Temperature")),
58  _P_var(GRINSPrivate::VariableWarehouse::get_variable_subclass<PressureFEVariable>("Pressure")),
59  _Y_var(GRINSPrivate::VariableWarehouse::get_variable_subclass<SpeciesMassFractionsVariable>("SpeciesMassFractions")),
60  _T0(296), // [K]
61  _Pref(1), // [atm]
62  _rad_coeff(Constants::second_rad_const * 100) // [cm K]
63  {
64  // sanity checks
65  if ( (nu_min>nu_max) || (desired_nu>nu_max) || (desired_nu<nu_min) )
66  {
67  std::stringstream ss;
68  ss <<"Invalid specification of wavenumber range:" <<std::endl
69  <<"nu_min: " <<nu_min <<std::endl
70  <<"nu_max: " <<nu_max <<std::endl
71  <<"desired_nu: " <<desired_nu <<std::endl;
72  libmesh_error_msg(ss.str());
73  }
74 
75  _species_idx = _chemistry->species_index(species);
76  unsigned int data_size = _hitran->get_data_size();
77 
78  bool min_flag = false;
79 
80  for (unsigned int i=0; i<data_size; i++)
81  {
82  if (_hitran->nu0(i) > nu_min)
83  {
84  _min_index = i;
85  min_flag = true;
86  break;
87  }
88  }
89 
90  if (!min_flag)
91  {
92  std::stringstream ss;
93  ss <<"Minimum wavenumber " <<nu_min <<" is greater than the maximum wavenumber in provided HITRAN data";
94  libmesh_error_msg(ss.str());
95  }
96 
97  bool max_flag = false;
98 
99  for (unsigned int i=data_size-1; i>=0; i--)
100  {
101  if (_hitran->nu0(i) < nu_max)
102  {
103  _max_index = i;
104  max_flag = true;
105  break;
106  }
107  }
108 
109  if (!max_flag)
110  _max_index = data_size-1;
111 
112  if (thermo_pressure == -1.0) {
113  _calc_thermo_pressure = true;
114  _thermo_pressure = -1.0; // not needed in this case
115  } else {
116  _calc_thermo_pressure = false;
117  _thermo_pressure = thermo_pressure;
118  }
119 
120  this->init_voigt();
121  }
GRINS::AbsorptionCoeff::_P_var
PressureFEVariable & _P_var
Definition: absorption_coeff.h:111
GRINS::AbsorptionCoeff::_Y_var
SpeciesMassFractionsVariable & _Y_var
Definition: absorption_coeff.h:112
GRINS::AbsorptionCoeff::_nu
libMesh::Real _nu
Desired wavenumber [cm^-1].
Definition: absorption_coeff.h:108
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::Constants::second_rad_const
const libMesh::Real second_rad_const
Second Radiation Constant hc/k, [m K].
Definition: physical_constants.h:67
GRINS::AbsorptionCoeff::_T_var
PrimitiveTempFEVariables & _T_var
Definition: absorption_coeff.h:110
GRINS::AbsorptionCoeff::_thermo_pressure
libMesh::Real _thermo_pressure
Thermodynamic Pressure [atm].
Definition: absorption_coeff.h:130
GRINS::AbsorptionCoeff::_max_index
unsigned int _max_index
Index of maximum wavenumber.
Definition: absorption_coeff.h:127
GRINS::AbsorptionCoeff::_calc_thermo_pressure
bool _calc_thermo_pressure
Flag for whether Thermodynamic Pressure is calculated or constant.
Definition: absorption_coeff.h:133
GRINS::AbsorptionCoeff::_rad_coeff
libMesh::Real _rad_coeff
Second radiation coefficient [cm K].
Definition: absorption_coeff.h:121
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::AbsorptionCoeff::_Pref
libMesh::Real _Pref
Reference pressure [atm].
Definition: absorption_coeff.h:118
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
GRINS::AbsorptionCoeff::init_voigt
void init_voigt()
Initialize the coeff matrix for calculating the Voigt profile.
Definition: absorption_coeff.C:621
GRINS::AbsorptionCoeff::_min_index
unsigned int _min_index
Index of minimum wavenumber.
Definition: absorption_coeff.h:124
template<typename Chemistry>
GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff ( )
protected

User should not call empty constructor.

Member Function Documentation

template<typename Chemistry >
libMesh::UniquePtr< libMesh::FEMFunctionBase< libMesh::Real > > GRINS::AbsorptionCoeff< Chemistry >::clone ( ) const
virtual

Not used.

Definition at line 237 of file absorption_coeff.C.

238  {
239  libmesh_not_implemented();
240  }
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_kv_dP ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Absorption coefficient pressure derivative.

Definition at line 274 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

275  {
276  libMesh::Real dS = dS_dP(T,P,i);
277  libMesh::Real dV = d_voigt_dP(T,P,Y,i);
278 
279  libMesh::Real S = this->Sw(T,P,i);
280  libMesh::Real V = this->voigt(T,P,Y,i);
281  libMesh::Real M_mix = _chemistry->M_mix(Y);
282  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
283 
284  return X * ( S*(P/Constants::atmosphere_Pa)*dV + S*(1.0/Constants::atmosphere_Pa)*V + dS*P*V );
285  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::Sw
libMesh::Real Sw(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength [cm^-2 atm^-1].
Definition: absorption_coeff.C:303
GRINS::AbsorptionCoeff::voigt
libMesh::Real voigt(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Calculate the Voigt profile [cm^-1].
Definition: absorption_coeff.C:477
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::AbsorptionCoeff::d_voigt_dP
libMesh::Real d_voigt_dP(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt profile pressure derivative.
Definition: absorption_coeff.C:548
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::dS_dP
libMesh::Real dS_dP(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength pressure derivative.
Definition: absorption_coeff.C:366
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_kv_dT ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Absorption coefficient temperature derivative.

Definition at line 260 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

261  {
262  libMesh::Real dS = dS_dT(T,P,i);
263  libMesh::Real dV = d_voigt_dT(T,P,Y,i);
264 
265  libMesh::Real S = this->Sw(T,P,i);
266  libMesh::Real V = this->voigt(T,P,Y,i);
267  libMesh::Real M_mix = _chemistry->M_mix(Y);
268  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
269 
270  return X*(P/Constants::atmosphere_Pa) * ( S*dV + dS*V );
271  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::Sw
libMesh::Real Sw(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength [cm^-2 atm^-1].
Definition: absorption_coeff.C:303
GRINS::AbsorptionCoeff::voigt
libMesh::Real voigt(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Calculate the Voigt profile [cm^-1].
Definition: absorption_coeff.C:477
GRINS::AbsorptionCoeff::dS_dT
libMesh::Real dS_dT(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength temperature derivative.
Definition: absorption_coeff.C:339
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::AbsorptionCoeff::d_voigt_dT
libMesh::Real d_voigt_dT(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt profile temperature derivative.
Definition: absorption_coeff.C:508
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_kv_dY ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Absorption coefficient mass fraction derivative.

Definition at line 288 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

289  {
290  libMesh::Real dX = dX_dY(Y);
291  libMesh::Real dV = d_voigt_dY(T,P,Y,i);
292 
293  libMesh::Real S = this->Sw(T,P,i);
294  libMesh::Real V = this->voigt(T,P,Y,i);
295  libMesh::Real M_mix = _chemistry->M_mix(Y);
296  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
297 
298  return S*(P/Constants::atmosphere_Pa) * ( X*dV + dX*V );
299  }
GRINS::AbsorptionCoeff::d_voigt_dY
libMesh::Real d_voigt_dY(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt profile mass fraction derivative.
Definition: absorption_coeff.C:588
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::Sw
libMesh::Real Sw(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength [cm^-2 atm^-1].
Definition: absorption_coeff.C:303
GRINS::AbsorptionCoeff::voigt
libMesh::Real voigt(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Calculate the Voigt profile [cm^-1].
Definition: absorption_coeff.C:477
GRINS::AbsorptionCoeff::dX_dY
libMesh::Real dX_dY(std::vector< libMesh::Real > Y)
Mole fraction derivative with respect to mass fraction.
Definition: absorption_coeff.C:732
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nu_dP ( unsigned int  i)
protected

Derivative of pressure-shifted linecenter wavenumber.

Definition at line 724 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

725  {
726  libMesh::Real d_air = _hitran->delta_air(i);
727 
728  return d_air/_Pref * 1.0/Constants::atmosphere_Pa;
729  }
GRINS::AbsorptionCoeff::_Pref
libMesh::Real _Pref
Reference pressure [atm].
Definition: absorption_coeff.h:118
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nuC_dP ( libMesh::Real  T,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Collisional broadening pressure derivative.

Definition at line 452 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

453  {
454  libMesh::Real g_self = _hitran->gamma_self(i);
455  libMesh::Real g_air = _hitran->gamma_air(i);
456  libMesh::Real n = _hitran->n_air(i);
457 
458  libMesh::Real M_mix = _chemistry->M_mix(Y);
459  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
460 
461  return 2.0*(1.0/Constants::atmosphere_Pa)*std::pow(_T0/T,n)*( X*g_self + (1.0-X)*g_air );
462  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nuC_dT ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Collisional broadening temperature derivative.

Definition at line 439 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

440  {
441  libMesh::Real g_self = _hitran->gamma_self(i);
442  libMesh::Real g_air = _hitran->gamma_air(i);
443  libMesh::Real n = _hitran->n_air(i);
444 
445  libMesh::Real M_mix = _chemistry->M_mix(Y);
446  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
447 
448  return 2.0*(P/Constants::atmosphere_Pa) * n*std::pow(_T0/T,n-1.0)*(-_T0/(T*T)) * ( X*g_self + (1.0-X)*g_air );
449  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nuC_dY ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Collisional broadening mass fraction derivative.

Definition at line 465 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

466  {
467  libMesh::Real g_self = _hitran->gamma_self(i);
468  libMesh::Real g_air = _hitran->gamma_air(i);
469  libMesh::Real n = _hitran->n_air(i);
470  libMesh::Real dX = dX_dY(Y);
471 
472  return 2.0*(P/Constants::atmosphere_Pa)*std::pow(_T0/T,n)*( dX*g_self - dX*g_air );
473  }
GRINS::AbsorptionCoeff::dX_dY
libMesh::Real dX_dY(std::vector< libMesh::Real > Y)
Mole fraction derivative with respect to mass fraction.
Definition: absorption_coeff.C:732
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nuD_dP ( libMesh::Real  T,
unsigned int  i 
)
protected

Doppler broadening pressure derivative.

Definition at line 413 of file absorption_coeff.C.

References GRINS::Constants::Avogadro, GRINS::Constants::Boltzmann, and GRINS::Constants::c_vacuum.

414  {
415  libMesh::Real k = Constants::Boltzmann;
416  libMesh::Real c = Constants::c_vacuum;
417  libMesh::Real NA = Constants::Avogadro;
418  libMesh::Real M = _chemistry->M(_species_idx);
419  libMesh::Real dnu = this->d_nu_dP(i);
420 
421  return (1.0/c)*std::sqrt( ( 8.0*k*T*std::log(2.0) )/( M/NA ) ) * dnu;
422  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::d_nu_dP
libMesh::Real d_nu_dP(unsigned int i)
Derivative of pressure-shifted linecenter wavenumber.
Definition: absorption_coeff.C:724
GRINS::Constants::Avogadro
const libMesh::Real Avogadro
Avogadro's number, [particles/mol].
Definition: physical_constants.h:43
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::c_vacuum
const libMesh::Real c_vacuum
Speed of light in a vacuum, [m/s].
Definition: physical_constants.h:53
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_nuD_dT ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Doppler broadening temperature derivative.

Definition at line 401 of file absorption_coeff.C.

References GRINS::Constants::Avogadro, GRINS::Constants::Boltzmann, and GRINS::Constants::c_vacuum.

402  {
403  libMesh::Real k = Constants::Boltzmann;
404  libMesh::Real c = Constants::c_vacuum;
405  libMesh::Real NA = Constants::Avogadro;
406  libMesh::Real M = _chemistry->M(_species_idx);
407  libMesh::Real nu = this->get_nu(P,i);
408 
409  return (nu/c) * std::sqrt( (8.0*k*std::log(2.0))/(M/NA) ) * 0.5 * 1.0/(std::sqrt(T));
410  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::Constants::Avogadro
const libMesh::Real Avogadro
Avogadro's number, [particles/mol].
Definition: physical_constants.h:43
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::c_vacuum
const libMesh::Real c_vacuum
Speed of light in a vacuum, [m/s].
Definition: physical_constants.h:53
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_a_dP ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt a parameter pressure derivative.

Definition at line 665 of file absorption_coeff.C.

666  {
667  libMesh::Real nu_c = this->nu_C(T,P,Y,i);
668  libMesh::Real nu_D = this->nu_D(T,P,i);
669  libMesh::Real dnu_c = d_nuC_dP(T,Y,i);
670  libMesh::Real dnu_D = d_nuD_dP(T,i);
671 
672  return std::sqrt(std::log(2.0)) * (nu_D*dnu_c - nu_c*dnu_D)/(nu_D*nu_D);
673  }
GRINS::AbsorptionCoeff::d_nuC_dP
libMesh::Real d_nuC_dP(libMesh::Real T, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening pressure derivative.
Definition: absorption_coeff.C:452
GRINS::AbsorptionCoeff::d_nuD_dP
libMesh::Real d_nuD_dP(libMesh::Real T, unsigned int i)
Doppler broadening pressure derivative.
Definition: absorption_coeff.C:413
GRINS::AbsorptionCoeff::nu_C
libMesh::Real nu_C(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening [cm^-1].
Definition: absorption_coeff.C:426
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_a_dT ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt a parameter temperature derivative.

Definition at line 654 of file absorption_coeff.C.

655  {
656  libMesh::Real nu_c = this->nu_C(T,P,Y,i);
657  libMesh::Real nu_D = this->nu_D(T,P,i);
658  libMesh::Real dnu_c = d_nuC_dT(T,P,Y,i);
659  libMesh::Real dnu_D = d_nuD_dT(T,P,i);
660 
661  return std::sqrt(std::log(2.0)) * (nu_D*dnu_c - nu_c*dnu_D)/(nu_D*nu_D);
662  }
GRINS::AbsorptionCoeff::d_nuD_dT
libMesh::Real d_nuD_dT(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening temperature derivative.
Definition: absorption_coeff.C:401
GRINS::AbsorptionCoeff::d_nuC_dT
libMesh::Real d_nuC_dT(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening temperature derivative.
Definition: absorption_coeff.C:439
GRINS::AbsorptionCoeff::nu_C
libMesh::Real nu_C(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening [cm^-1].
Definition: absorption_coeff.C:426
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_a_dY ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt a parameter mass fraction derivative.

Definition at line 676 of file absorption_coeff.C.

677  {
678  libMesh::Real nu_D = this->nu_D(T,P,i);
679  libMesh::Real dnu_c = d_nuC_dY(T,P,Y,i);
680 
681  return std::sqrt(std::log(2.0))/nu_D * dnu_c;
682  }
GRINS::AbsorptionCoeff::d_nuC_dY
libMesh::Real d_nuC_dY(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening mass fraction derivative.
Definition: absorption_coeff.C:465
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_dP ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt profile pressure derivative.

Definition at line 548 of file absorption_coeff.C.

References GRINS::Constants::pi.

549  {
550  libMesh::Real nu_D = this->nu_D(T,P,i);
551  libMesh::Real dnu_D = d_nuD_dP(T,i);
552 
553  libMesh::Real a = this->voigt_a(T,P,Y,i);
554  libMesh::Real da = this->d_voigt_a_dP(T,P,Y,i);
555 
556  libMesh::Real w = this->voigt_w(T,P,i);
557  libMesh::Real dw = this->d_voigt_w_dP(T,P,i);
558 
559  // Voigt coefficient
560  libMesh::Real V = 0.0;
561  libMesh::Real dV = 0.0;
562 
563  for(int i=0; i<4; i++)
564  {
565  libMesh::Real Ai = _voigt_coeffs[0][i];
566  libMesh::Real Bi = _voigt_coeffs[1][i];
567  libMesh::Real Ci = _voigt_coeffs[2][i];
568  libMesh::Real Di = _voigt_coeffs[3][i];
569 
570  libMesh::Real aAi = a-Ai;
571  libMesh::Real wBi = w-Bi;
572  libMesh::Real aAi2 = std::pow(a-Ai,2.0);
573  libMesh::Real wBi2 = std::pow(w-Bi,2.0);
574 
575  V += ( Ci*aAi + Di*wBi )/( aAi2 + wBi2 );
576 
577  dV += ( (aAi2+wBi2)*(Ci*da + Di*dw) - (Ci*aAi + Di*wBi)*(2.0*aAi*da + 2.0*wBi*dw) )/( std::pow(aAi2+wBi2,2.0) );
578  }
579 
580  libMesh::Real constants = 2.0*std::sqrt(std::log(2.0))/std::sqrt(Constants::pi);
581  libMesh::Real C = 1.0/nu_D;
582  libMesh::Real dC = -1.0/(nu_D*nu_D) * dnu_D;
583 
584  return constants * ( C*dV + dC*V );
585  }
GRINS::AbsorptionCoeff::d_voigt_a_dP
libMesh::Real d_voigt_a_dP(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter pressure derivative.
Definition: absorption_coeff.C:665
GRINS::Constants::pi
const libMesh::Real pi
Definition: math_constants.h:36
GRINS::AbsorptionCoeff::_voigt_coeffs
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
2D coefficient matrix for approximating the Voigt profile
Definition: absorption_coeff.h:139
GRINS::AbsorptionCoeff::d_voigt_w_dP
libMesh::Real d_voigt_w_dP(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter pressure derivative.
Definition: absorption_coeff.C:704
GRINS::AbsorptionCoeff::voigt_a
libMesh::Real voigt_a(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter.
Definition: absorption_coeff.C:645
GRINS::AbsorptionCoeff::d_nuD_dP
libMesh::Real d_nuD_dP(libMesh::Real T, unsigned int i)
Doppler broadening pressure derivative.
Definition: absorption_coeff.C:413
GRINS::AbsorptionCoeff::voigt_w
libMesh::Real voigt_w(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter.
Definition: absorption_coeff.C:685
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_dT ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt profile temperature derivative.

Definition at line 508 of file absorption_coeff.C.

References GRINS::Constants::pi.

509  {
510  libMesh::Real nu_D = this->nu_D(T,P,i);
511  libMesh::Real dnu_D = d_nuD_dT(T,P,i);
512 
513  libMesh::Real a = this->voigt_a(T,P,Y,i);
514  libMesh::Real da = this->d_voigt_a_dT(T,P,Y,i);
515 
516  libMesh::Real w = this->voigt_w(T,P,i);
517  libMesh::Real dw = this->d_voigt_w_dT(T,P,i);
518 
519  // Voigt coefficient
520  libMesh::Real V = 0.0;
521  libMesh::Real dV = 0.0;
522 
523  for(int i=0; i<4; i++)
524  {
525  libMesh::Real Ai = _voigt_coeffs[0][i];
526  libMesh::Real Bi = _voigt_coeffs[1][i];
527  libMesh::Real Ci = _voigt_coeffs[2][i];
528  libMesh::Real Di = _voigt_coeffs[3][i];
529 
530  libMesh::Real aAi = a-Ai;
531  libMesh::Real wBi = w-Bi;
532  libMesh::Real aAi2 = std::pow(a-Ai,2.0);
533  libMesh::Real wBi2 = std::pow(w-Bi,2.0);
534 
535  V += ( Ci*aAi + Di*wBi )/( aAi2 + wBi2 );
536 
537  dV += ( (aAi2+wBi2)*(Ci*da + Di*dw) - (Ci*aAi + Di*wBi)*(2.0*aAi*da + 2.0*wBi*dw) )/( std::pow(aAi2+wBi2,2.0) );
538  }
539 
540  libMesh::Real constants = 2.0*std::sqrt(std::log(2.0))/std::sqrt(Constants::pi);
541  libMesh::Real C = 1.0/nu_D;
542  libMesh::Real dC = -1.0/(nu_D*nu_D) * dnu_D;
543 
544  return constants * ( C*dV + dC*V );
545  }
GRINS::Constants::pi
const libMesh::Real pi
Definition: math_constants.h:36
GRINS::AbsorptionCoeff::d_nuD_dT
libMesh::Real d_nuD_dT(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening temperature derivative.
Definition: absorption_coeff.C:401
GRINS::AbsorptionCoeff::_voigt_coeffs
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
2D coefficient matrix for approximating the Voigt profile
Definition: absorption_coeff.h:139
GRINS::AbsorptionCoeff::voigt_a
libMesh::Real voigt_a(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter.
Definition: absorption_coeff.C:645
GRINS::AbsorptionCoeff::d_voigt_w_dT
libMesh::Real d_voigt_w_dT(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter temperature derivative.
Definition: absorption_coeff.C:694
GRINS::AbsorptionCoeff::voigt_w
libMesh::Real voigt_w(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter.
Definition: absorption_coeff.C:685
GRINS::AbsorptionCoeff::d_voigt_a_dT
libMesh::Real d_voigt_a_dT(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter temperature derivative.
Definition: absorption_coeff.C:654
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_dY ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt profile mass fraction derivative.

Definition at line 588 of file absorption_coeff.C.

References GRINS::Constants::pi.

589  {
590  libMesh::Real nu_D = this->nu_D(T,P,i);
591 
592  libMesh::Real a = this->voigt_a(T,P,Y,i);
593  libMesh::Real da = this->d_voigt_a_dY(T,P,Y,i);
594 
595  libMesh::Real w = this->voigt_w(T,P,i);
596 
597  // Voigt coefficient
598  libMesh::Real dV = 0.0;
599 
600  for(int i=0; i<4; i++)
601  {
602  libMesh::Real Ai = _voigt_coeffs[0][i];
603  libMesh::Real Bi = _voigt_coeffs[1][i];
604  libMesh::Real Ci = _voigt_coeffs[2][i];
605  libMesh::Real Di = _voigt_coeffs[3][i];
606 
607  libMesh::Real aAi = a-Ai;
608  libMesh::Real wBi = w-Bi;
609  libMesh::Real aAi2 = std::pow(a-Ai,2.0);
610  libMesh::Real wBi2 = std::pow(w-Bi,2.0);
611 
612  dV += ( (aAi2+wBi2)*(Ci*da) - (Ci*aAi + Di*wBi)*(2.0*aAi*da) )/( std::pow(aAi2+wBi2,2.0) );
613  }
614 
615  libMesh::Real constants = 2.0*std::sqrt(std::log(2.0))/(std::sqrt(Constants::pi)*nu_D);
616 
617  return constants * dV;
618  }
GRINS::Constants::pi
const libMesh::Real pi
Definition: math_constants.h:36
GRINS::AbsorptionCoeff::_voigt_coeffs
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
2D coefficient matrix for approximating the Voigt profile
Definition: absorption_coeff.h:139
GRINS::AbsorptionCoeff::voigt_a
libMesh::Real voigt_a(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter.
Definition: absorption_coeff.C:645
GRINS::AbsorptionCoeff::voigt_w
libMesh::Real voigt_w(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter.
Definition: absorption_coeff.C:685
GRINS::AbsorptionCoeff::d_voigt_a_dY
libMesh::Real d_voigt_a_dY(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter mass fraction derivative.
Definition: absorption_coeff.C:676
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_w_dP ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Voigt w parameter pressure derivative.

Definition at line 704 of file absorption_coeff.C.

705  {
706  libMesh::Real nu = this->get_nu(P,i);
707  libMesh::Real dnu = d_nu_dP(i);
708  libMesh::Real nu_D = this->nu_D(T,P,i);
709  libMesh::Real dnu_D = d_nuD_dP(T,i);
710 
711  return 2.0*std::sqrt(std::log(2.0)) * ( (nu_D)*(-dnu) - (_nu-nu)*(dnu_D) )/(nu_D*nu_D);
712  }
GRINS::AbsorptionCoeff::_nu
libMesh::Real _nu
Desired wavenumber [cm^-1].
Definition: absorption_coeff.h:108
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::d_nuD_dP
libMesh::Real d_nuD_dP(libMesh::Real T, unsigned int i)
Doppler broadening pressure derivative.
Definition: absorption_coeff.C:413
GRINS::AbsorptionCoeff::d_nu_dP
libMesh::Real d_nu_dP(unsigned int i)
Derivative of pressure-shifted linecenter wavenumber.
Definition: absorption_coeff.C:724
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::d_voigt_w_dT ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Voigt w parameter temperature derivative.

Definition at line 694 of file absorption_coeff.C.

695  {
696  libMesh::Real nu = this->get_nu(P,i);
697  libMesh::Real nu_D = this->nu_D(T,P,i);
698  libMesh::Real dnu_D = d_nuD_dT(T,P,i);
699 
700  return 2.0*std::sqrt(std::log(2.0))*(_nu-nu)/(nu_D*nu_D) * -dnu_D;
701  }
GRINS::AbsorptionCoeff::_nu
libMesh::Real _nu
Desired wavenumber [cm^-1].
Definition: absorption_coeff.h:108
GRINS::AbsorptionCoeff::d_nuD_dT
libMesh::Real d_nuD_dT(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening temperature derivative.
Definition: absorption_coeff.C:401
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
void GRINS::AbsorptionCoeff< Chemistry >::derivatives ( libMesh::FEMContext &  context,
const libMesh::Point &  qp_xyz,
const libMesh::Real &  JxW,
const unsigned int  qoi_index,
const libMesh::Real  time 
)
virtual

Calculate the derivative of the absorption coefficient at a QP with respect to all state variables.

Implements GRINS::FEMFunctionAndDerivativeBase< libMesh::Real >.

Definition at line 165 of file absorption_coeff.C.

170  {
171  START_LOG("derivatives()","AbsorptionCoeff");
172 
173  libMesh::DenseSubVector<libMesh::Number> & dQdT = context.get_qoi_derivatives(qoi_index, _T_var.T());
174  libMesh::DenseSubVector<libMesh::Number> & dQdP = context.get_qoi_derivatives(qoi_index, _P_var.p());
175  libMesh::DenseSubVector<libMesh::Number> & dQdYs = context.get_qoi_derivatives(qoi_index, _Y_var.species(_species_idx));
176 
177  // need to map the physical coordinates of QP to reference coordinates
178  libMesh::Elem & main_elem = context.get_elem();
179  libMesh::Point qp_ref = libMesh::FEInterface::inverse_map(main_elem.dim(),main_elem.type(),&main_elem,qp_xyz);
180 
181  std::vector<libMesh::Point> qp(1);
182  qp[0] = qp_ref;
183 
184  libMesh::UniquePtr< libMesh::FEBase > T_fe = libMesh::FEGenericBase<libMesh::Real>::build(context.get_elem().dim(), context.get_element_fe(_T_var.T())->get_fe_type() );
185  const std::vector<std::vector<libMesh::Real> > & T_phi =T_fe->get_phi();
186  T_fe->reinit(&(context.get_elem()),&qp);
187 
188  libMesh::UniquePtr< libMesh::FEBase > P_fe = libMesh::FEGenericBase<libMesh::Real>::build(context.get_elem().dim(), context.get_element_fe(_P_var.p())->get_fe_type() );
189  const std::vector<std::vector<libMesh::Real> > & P_phi = P_fe->get_phi();
190  P_fe->reinit(&(context.get_elem()),&qp);
191 
192  libMesh::UniquePtr< libMesh::FEBase > Ys_fe = libMesh::FEGenericBase<libMesh::Real>::build(context.get_elem().dim(), context.get_element_fe(_Y_var.species(_species_idx))->get_fe_type() );
193  const std::vector<std::vector<libMesh::Real> > & Ys_phi = Ys_fe->get_phi();
194  Ys_fe->reinit(&(context.get_elem()),&qp);
195 
196  libMesh::Real T,p,thermo_p; // temperature, hydrostatic pressure, thermodynamic pressure
197  std::vector<libMesh::Real> Y(_chemistry->n_species()); // mass fractions
198 
199  context.point_value(_T_var.T(), qp_xyz, T); // [K]
200 
201  if (_calc_thermo_pressure) {
202  libmesh_not_implemented();
203  } else {
204  thermo_p = _thermo_pressure;
205  }
206 
207  context.point_value(_P_var.p(), qp_xyz, p); // [Pa]
208 
209  libMesh::Real P = p + thermo_p; // total pressure [Pa]
210  libmesh_assert_greater(P,0.0);
211 
212  // all mass fractions needed to get M_mix
213  for (unsigned int s=0; s<_chemistry->n_species(); s++)
214  context.point_value(_Y_var.species(s), qp_xyz, Y[s]);
215 
216  for (unsigned int i=_min_index; i<=_max_index; i++)
217  {
218  // no velocity dependence
219 
220  // temperature deriv
221  for (unsigned int j=0; j<dQdT.size(); j++)
222  dQdT(j) += d_kv_dT(T,P,Y,i)*JxW * T_phi[j][0];
223 
224  // pressure deriv
225  for (unsigned int j=0; j<dQdP.size(); j++)
226  dQdP(j) += d_kv_dP(T,P,Y,i)*JxW * P_phi[j][0];
227 
228  // mass fraction deriv
229  for (unsigned int j=0; j<dQdYs.size(); j++)
230  dQdYs(j) += d_kv_dY(T,P,Y,i)*JxW * Ys_phi[j][0];
231  }
232 
233  STOP_LOG("derivatives()","AbsorptionCoeff");
234  }
GRINS::AbsorptionCoeff::_P_var
PressureFEVariable & _P_var
Definition: absorption_coeff.h:111
GRINS::AbsorptionCoeff::_Y_var
SpeciesMassFractionsVariable & _Y_var
Definition: absorption_coeff.h:112
GRINS::SpeciesMassFractionsVariable::species
VariableIndex species(unsigned int species) const
Definition: multicomponent_variable.h:79
GRINS::PrimitiveTempFEVariables::T
VariableIndex T() const
Definition: single_variable.h:75
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::_T_var
PrimitiveTempFEVariables & _T_var
Definition: absorption_coeff.h:110
GRINS::AbsorptionCoeff::_thermo_pressure
libMesh::Real _thermo_pressure
Thermodynamic Pressure [atm].
Definition: absorption_coeff.h:130
GRINS::AbsorptionCoeff::d_kv_dP
libMesh::Real d_kv_dP(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Absorption coefficient pressure derivative.
Definition: absorption_coeff.C:274
GRINS::AbsorptionCoeff::d_kv_dY
libMesh::Real d_kv_dY(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Absorption coefficient mass fraction derivative.
Definition: absorption_coeff.C:288
GRINS::PressureFEVariable::p
VariableIndex p() const
Definition: single_variable.h:113
GRINS::AbsorptionCoeff::_max_index
unsigned int _max_index
Index of maximum wavenumber.
Definition: absorption_coeff.h:127
GRINS::AbsorptionCoeff::_calc_thermo_pressure
bool _calc_thermo_pressure
Flag for whether Thermodynamic Pressure is calculated or constant.
Definition: absorption_coeff.h:133
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::AbsorptionCoeff::d_kv_dT
libMesh::Real d_kv_dT(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Absorption coefficient temperature derivative.
Definition: absorption_coeff.C:260
GRINS::AbsorptionCoeff::_min_index
unsigned int _min_index
Index of minimum wavenumber.
Definition: absorption_coeff.h:124
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::dQ_dT ( libMesh::Real  T,
unsigned int  iso 
)
protected

Partition Function derivative (finite difference)

Definition at line 744 of file absorption_coeff.C.

745  {
746  libMesh::Real deriv = _hitran->partition_function_derivative(T,iso);
747  return deriv;
748  }
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::dS_dP ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Linestrength pressure derivative.

Definition at line 366 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa, and GRINS::Constants::Boltzmann.

367  {
368  libMesh::Real iso = _hitran->isotopologue(i);
369  libMesh::Real sw = _hitran->sw(i);
370  libMesh::Real E = _hitran->elower(i);
371  libMesh::Real QT0 = _hitran->partition_function(_T0,iso);
372  libMesh::Real QT = _hitran->partition_function(T,iso);
373  libMesh::Real nu = this->get_nu(P,i);
374  libMesh::Real dnu = this->d_nu_dP(i);
375 
376  libMesh::Real constants = sw * QT0/QT * std::exp(-_rad_coeff*E*(1.0/T - 1.0/_T0)) * Constants::atmosphere_Pa/(Constants::Boltzmann*1.0e6 * T);
377 
378  libMesh::Real A = 1.0 - std::exp(-_rad_coeff*nu/T);
379  libMesh::Real dA = -std::exp(-_rad_coeff*nu/T) * (-_rad_coeff/T) * dnu;
380 
381  libMesh::Real B = std::pow( (1.0-std::exp(-_rad_coeff*nu/T)), -1.0);
382  libMesh::Real dB = -std::pow( (1.0-std::exp(-_rad_coeff*nu/T)), -2.0) * -std::exp(-_rad_coeff*nu/_T0) * (-_rad_coeff/_T0) * dnu;
383 
384  return constants * ( A*dB + dA*B );
385  }
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::d_nu_dP
libMesh::Real d_nu_dP(unsigned int i)
Derivative of pressure-shifted linecenter wavenumber.
Definition: absorption_coeff.C:724
GRINS::AbsorptionCoeff::_rad_coeff
libMesh::Real _rad_coeff
Second radiation coefficient [cm K].
Definition: absorption_coeff.h:121
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::dS_dT ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Linestrength temperature derivative.

Definition at line 339 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa, and GRINS::Constants::Boltzmann.

340  {
341  libMesh::Real iso = _hitran->isotopologue(i);
342  libMesh::Real sw = _hitran->sw(i);
343  libMesh::Real E = _hitran->elower(i);
344  libMesh::Real QT0 = _hitran->partition_function(_T0,iso);
345  libMesh::Real QT = _hitran->partition_function(T,iso);
346  libMesh::Real dQT = this->dQ_dT(T,iso);
347  libMesh::Real nu = this->get_nu(P,i);
348 
349  libMesh::Real constants = sw * QT0 * std::pow( (1.0-std::exp(-_rad_coeff*nu/_T0)), -1.0) * Constants::atmosphere_Pa/(Constants::Boltzmann*1.0e6);
350  libMesh::Real A = 1.0/T;
351  libMesh::Real dA = -1.0/(T*T);
352 
353  libMesh::Real B = 1.0/QT;
354  libMesh::Real dB = -1.0/(QT*QT) * dQT;
355 
356  libMesh::Real C = std::exp(-_rad_coeff*E* (1.0/T - 1.0/_T0) );
357  libMesh::Real dC = std::exp(-_rad_coeff*E* (1.0/T - 1.0/_T0) ) * (_rad_coeff*E/(T*T));
358 
359  libMesh::Real D = 1.0 - std::exp(-_rad_coeff*nu/T);
360  libMesh::Real dD = -std::exp(-_rad_coeff*nu/T) * (_rad_coeff*nu/(T*T));
361 
362  return constants * ( A*B*C*dD + A*B*dC*D + A*dB*C*D + dA*B*C*D );
363  }
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::_rad_coeff
libMesh::Real _rad_coeff
Second radiation coefficient [cm K].
Definition: absorption_coeff.h:121
GRINS::AbsorptionCoeff::dQ_dT
libMesh::Real dQ_dT(libMesh::Real T, unsigned int iso)
Partition Function derivative (finite difference)
Definition: absorption_coeff.C:744
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::dX_dY ( std::vector< libMesh::Real >  Y)
protected

Mole fraction derivative with respect to mass fraction.

Definition at line 732 of file absorption_coeff.C.

733  {
734  libMesh::Real MW = _chemistry->M(_species_idx);
735  libMesh::Real MW_mix = _chemistry->M_mix(Y);
736 
737  libMesh::Real Ys = Y[_species_idx];
738 
739  return 1.0/MW * ( MW_mix - Ys*(MW_mix*MW_mix)/MW );
740  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::get_nu ( libMesh::Real  P,
unsigned int  i 
)
protected

Pressure shift of linecenter wavenumber.

Definition at line 715 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

716  {
717  libMesh::Real nu = _hitran->nu0(i);
718  libMesh::Real d_air = _hitran->delta_air(i);
719 
720  return nu + d_air*((P/Constants::atmosphere_Pa)/_Pref);
721  }
GRINS::AbsorptionCoeff::_Pref
libMesh::Real _Pref
Reference pressure [atm].
Definition: absorption_coeff.h:118
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
void GRINS::AbsorptionCoeff< Chemistry >::init_voigt ( )
protected

Initialize the coeff matrix for calculating the Voigt profile.

Definition at line 621 of file absorption_coeff.C.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

621  {
622  _voigt_coeffs.resize(4);
623  for (int i=0; i<4; i++)
624  _voigt_coeffs[i].resize(4);
625 
626  _voigt_coeffs[0][0] = -1.2150;
627  _voigt_coeffs[0][1] = -1.3509;
628  _voigt_coeffs[0][2] = -1.2150;
629  _voigt_coeffs[0][3] = -1.3509;
630  _voigt_coeffs[1][0] = 1.2359;
631  _voigt_coeffs[1][1] = 0.3786;
632  _voigt_coeffs[1][2] = -1.2359;
633  _voigt_coeffs[1][3] = -0.3786;
634  _voigt_coeffs[2][0] = -0.3085;
635  _voigt_coeffs[2][1] = 0.5906;
636  _voigt_coeffs[2][2] = -0.3085;
637  _voigt_coeffs[2][3] = 0.5906;
638  _voigt_coeffs[3][0] = 0.0210;
639  _voigt_coeffs[3][1] = -1.1858;
640  _voigt_coeffs[3][2] = -0.0210;
641  _voigt_coeffs[3][3] = 1.1858;
642  }
GRINS::AbsorptionCoeff::_voigt_coeffs
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
2D coefficient matrix for approximating the Voigt profile
Definition: absorption_coeff.h:139
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::kv ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Absorption coefficient [cm^-1].

Definition at line 244 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

245  {
246  // linestrength
247  libMesh::Real S = this->Sw(T,P,i);
248 
249  // Voigt profile [cm^-1]
250  libMesh::Real phi_V = this->voigt(T,P,Y,i);
251 
252  libMesh::Real M_mix = _chemistry->M_mix(Y);
253  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
254 
255  // absorption coefficient [cm^-1]
256  return S*(P/Constants::atmosphere_Pa)*X*phi_V;
257  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::Sw
libMesh::Real Sw(libMesh::Real T, libMesh::Real P, unsigned int i)
Linestrength [cm^-2 atm^-1].
Definition: absorption_coeff.C:303
GRINS::AbsorptionCoeff::voigt
libMesh::Real voigt(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Calculate the Voigt profile [cm^-1].
Definition: absorption_coeff.C:477
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::nu_C ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Collisional broadening [cm^-1].

Definition at line 426 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa.

427  {
428  libMesh::Real g_self = _hitran->gamma_self(i);
429  libMesh::Real g_air = _hitran->gamma_air(i);
430  libMesh::Real n = _hitran->n_air(i);
431 
432  libMesh::Real M_mix = _chemistry->M_mix(Y);
433  libMesh::Real X = _chemistry->X(_species_idx,M_mix,Y[_species_idx]);
434 
435  return 2.0*(P/Constants::atmosphere_Pa)*std::pow(_T0/T,n)*( X*g_self + (1.0-X)*g_air );
436  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::nu_D ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Doppler broadening [cm^-1].

Definition at line 389 of file absorption_coeff.C.

References GRINS::Constants::Avogadro, GRINS::Constants::Boltzmann, and GRINS::Constants::c_vacuum.

390  {
391  libMesh::Real k = Constants::Boltzmann;
392  libMesh::Real c = Constants::c_vacuum;
393  libMesh::Real NA = Constants::Avogadro;
394  libMesh::Real M = _chemistry->M(_species_idx);
395  libMesh::Real nu = this->get_nu(P,i);
396 
397  return (nu/c)*std::sqrt( ( 8.0*k*T*std::log(2.0) )/( M/NA ) );
398  }
GRINS::AbsorptionCoeff::_species_idx
unsigned int _species_idx
Index for the species of interest.
Definition: absorption_coeff.h:136
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::Constants::Avogadro
const libMesh::Real Avogadro
Avogadro's number, [particles/mol].
Definition: physical_constants.h:43
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::Constants::c_vacuum
const libMesh::Real c_vacuum
Speed of light in a vacuum, [m/s].
Definition: physical_constants.h:53
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::operator() ( const libMesh::FEMContext &  context,
const libMesh::Point &  qp_xyz,
const libMesh::Real  t 
)
virtual

Calculate the absorption coefficient at a quadratue point.

Definition at line 124 of file absorption_coeff.C.

125  {
126  START_LOG("operator()","AbsorptionCoeff");
127  libMesh::Real T,p,thermo_p; // temperature, hydrostatic pressure, thermodynamic pressure
128  std::vector<libMesh::Real> Y(_chemistry->n_species()); // mass fractions
129 
130  for (unsigned int s=0; s<_chemistry->n_species(); s++)
131  context.point_value(_Y_var.species(s), qp_xyz, Y[s]);
132 
133  context.point_value(_T_var.T(), qp_xyz, T); // [K]
134 
135  if (_calc_thermo_pressure) {
136  libmesh_not_implemented();
137  } else {
138  thermo_p = _thermo_pressure;
139  }
140 
141  context.point_value(_P_var.p(), qp_xyz, p); // [Pa]
142 
143  libMesh::Real P = p + thermo_p; // total pressure [Pa]
144  libmesh_assert_greater(P,0.0);
145 
146  libMesh::Real kv = 0.0;
147 
148  for (unsigned int i=_min_index; i<=_max_index; i++)
149  kv += this->kv(T,P,Y,i);
150 
151  STOP_LOG("operator()","AbsorptionCoeff");
152  return kv;
153  }
GRINS::AbsorptionCoeff::_P_var
PressureFEVariable & _P_var
Definition: absorption_coeff.h:111
GRINS::AbsorptionCoeff::_Y_var
SpeciesMassFractionsVariable & _Y_var
Definition: absorption_coeff.h:112
GRINS::SpeciesMassFractionsVariable::species
VariableIndex species(unsigned int species) const
Definition: multicomponent_variable.h:79
GRINS::PrimitiveTempFEVariables::T
VariableIndex T() const
Definition: single_variable.h:75
GRINS::AbsorptionCoeff::_T_var
PrimitiveTempFEVariables & _T_var
Definition: absorption_coeff.h:110
GRINS::AbsorptionCoeff::_thermo_pressure
libMesh::Real _thermo_pressure
Thermodynamic Pressure [atm].
Definition: absorption_coeff.h:130
GRINS::AbsorptionCoeff::kv
libMesh::Real kv(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Absorption coefficient [cm^-1].
Definition: absorption_coeff.C:244
GRINS::PressureFEVariable::p
VariableIndex p() const
Definition: single_variable.h:113
GRINS::AbsorptionCoeff::_max_index
unsigned int _max_index
Index of maximum wavenumber.
Definition: absorption_coeff.h:127
GRINS::AbsorptionCoeff::_calc_thermo_pressure
bool _calc_thermo_pressure
Flag for whether Thermodynamic Pressure is calculated or constant.
Definition: absorption_coeff.h:133
GRINS::AbsorptionCoeff::_chemistry
SharedPtr< Chemistry > _chemistry
Antioch/Cantera object.
Definition: absorption_coeff.h:102
GRINS::AbsorptionCoeff::_min_index
unsigned int _min_index
Index of minimum wavenumber.
Definition: absorption_coeff.h:124
template<typename Chemistry >
void GRINS::AbsorptionCoeff< Chemistry >::operator() ( const libMesh::FEMContext &  context,
const libMesh::Point &  p,
const libMesh::Real  time,
libMesh::DenseVector< libMesh::Real > &  output 
)
virtual

Not used.

Definition at line 156 of file absorption_coeff.C.

160  {
161  libmesh_not_implemented();
162  }
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::Sw ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Linestrength [cm^-2 atm^-1].

Definition at line 303 of file absorption_coeff.C.

References GRINS::Constants::atmosphere_Pa, and GRINS::Constants::Boltzmann.

304  {
305  // isotopologue
306  unsigned int iso = _hitran->isotopologue(i);
307 
308  // linecenter wavenumber
309  libMesh::Real nu = this->get_nu(P,i);
310 
311  // linestrength
312  libMesh::Real sw0 = _hitran->sw(i);
313 
314  // lower state energy of transition
315  libMesh::Real E = _hitran->elower(i);
316 
317  // partition function at reference temp
318  libMesh::Real QT0 = _hitran->partition_function(_T0,iso);
319 
320  // partition function at current temp
321  libMesh::Real QT = _hitran->partition_function(T,iso);
322 
323  libMesh::Real a = sw0;
324  libMesh::Real b = (QT0/QT);
325  libMesh::Real c = std::exp(-E*_rad_coeff*( (1.0/T) - (1.0/_T0) ));
326  libMesh::Real d = ( 1.0-std::exp(-_rad_coeff*nu/T) );
327  libMesh::Real e = std::pow(1.0-std::exp(-_rad_coeff*nu/_T0),-1.0);
328 
329  libMesh::Real S = a*b*c*d*e;
330 
331  // convert linestrength units to [cm^-2 atm^-1]
332  libMesh::Real loschmidt = (Constants::atmosphere_Pa)/(T*Constants::Boltzmann*1.0e6);
333  S = S*loschmidt;
334 
335  return S;
336  }
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::_rad_coeff
libMesh::Real _rad_coeff
Second radiation coefficient [cm K].
Definition: absorption_coeff.h:121
GRINS::Constants::atmosphere_Pa
const libMesh::Real atmosphere_Pa
1 atmosphere in Pascals, [Pa/atm]
Definition: physical_constants.h:58
GRINS::AbsorptionCoeff::_T0
libMesh::Real _T0
Reference temperature [K].
Definition: absorption_coeff.h:115
GRINS::AbsorptionCoeff::_hitran
SharedPtr< HITRAN > _hitran
HITRAN.
Definition: absorption_coeff.h:105
GRINS::Constants::Boltzmann
const libMesh::Real Boltzmann
Boltzmann Constant, [J/K].
Definition: physical_constants.h:48
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::voigt ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Calculate the Voigt profile [cm^-1].

See reference:

Implementation of an efficient analytical approximation to the Voigt function for photoemission lineshape analysis
McLean A, Mitchell C, Swanston D
Journal of Electron Spectroscopy and Related Phenomena 1994 vol: 69 (2) pp: 125-132

Definition at line 477 of file absorption_coeff.C.

References GRINS::Constants::pi.

478  {
479  libMesh::Real nu_D = this->nu_D(T,P,i);
480 
481  libMesh::Real a = this->voigt_a(T,P,Y,i);
482  libMesh::Real w = this->voigt_w(T,P,i);
483 
484  // Voigt coefficient
485  libMesh::Real V = 0.0;
486 
487  for(int i=0; i<4; i++)
488  {
489  libMesh::Real Ai = _voigt_coeffs[0][i];
490  libMesh::Real Bi = _voigt_coeffs[1][i];
491  libMesh::Real Ci = _voigt_coeffs[2][i];
492  libMesh::Real Di = _voigt_coeffs[3][i];
493 
494  libMesh::Real aAi = a-Ai;
495  libMesh::Real wBi = w-Bi;
496  libMesh::Real aAi2 = std::pow(a-Ai,2.0);
497  libMesh::Real wBi2 = std::pow(w-Bi,2.0);
498 
499  V += ( Ci*aAi + Di*wBi )/( aAi2 + wBi2 );
500  }
501 
502  libMesh::Real phi_V = (2.0*std::sqrt(std::log(2.0)))/(std::sqrt(Constants::pi)*nu_D)*V;
503 
504  return phi_V;
505  }
GRINS::Constants::pi
const libMesh::Real pi
Definition: math_constants.h:36
GRINS::AbsorptionCoeff::_voigt_coeffs
std::vector< std::vector< libMesh::Real > > _voigt_coeffs
2D coefficient matrix for approximating the Voigt profile
Definition: absorption_coeff.h:139
GRINS::AbsorptionCoeff::voigt_a
libMesh::Real voigt_a(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Voigt a parameter.
Definition: absorption_coeff.C:645
GRINS::AbsorptionCoeff::voigt_w
libMesh::Real voigt_w(libMesh::Real T, libMesh::Real P, unsigned int i)
Voigt w parameter.
Definition: absorption_coeff.C:685
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::voigt_a ( libMesh::Real  T,
libMesh::Real  P,
std::vector< libMesh::Real >  Y,
unsigned int  i 
)
protected

Voigt a parameter.

Definition at line 645 of file absorption_coeff.C.

646  {
647  libMesh::Real nu_c = this->nu_C(T,P,Y,i);
648  libMesh::Real nu_D = this->nu_D(T,P,i);
649 
650  return std::sqrt(std::log(2.0))*nu_c/nu_D;
651  }
GRINS::AbsorptionCoeff::nu_C
libMesh::Real nu_C(libMesh::Real T, libMesh::Real P, std::vector< libMesh::Real > Y, unsigned int i)
Collisional broadening [cm^-1].
Definition: absorption_coeff.C:426
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389
template<typename Chemistry >
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::voigt_w ( libMesh::Real  T,
libMesh::Real  P,
unsigned int  i 
)
protected

Voigt w parameter.

Definition at line 685 of file absorption_coeff.C.

686  {
687  libMesh::Real nu = this->get_nu(P,i);
688  libMesh::Real nu_D = this->nu_D(T,P,i);
689 
690  return 2.0*std::sqrt(std::log(2.0))*(_nu-nu)/nu_D;
691  }
GRINS::AbsorptionCoeff::_nu
libMesh::Real _nu
Desired wavenumber [cm^-1].
Definition: absorption_coeff.h:108
GRINS::AbsorptionCoeff::get_nu
libMesh::Real get_nu(libMesh::Real P, unsigned int i)
Pressure shift of linecenter wavenumber.
Definition: absorption_coeff.C:715
GRINS::AbsorptionCoeff::nu_D
libMesh::Real nu_D(libMesh::Real T, libMesh::Real P, unsigned int i)
Doppler broadening [cm^-1].
Definition: absorption_coeff.C:389

Member Data Documentation

template<typename Chemistry>
bool GRINS::AbsorptionCoeff< Chemistry >::_calc_thermo_pressure
protected

Flag for whether Thermodynamic Pressure is calculated or constant.

Definition at line 133 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
SharedPtr<Chemistry> GRINS::AbsorptionCoeff< Chemistry >::_chemistry
protected

Antioch/Cantera object.

Definition at line 102 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
SharedPtr<HITRAN> GRINS::AbsorptionCoeff< Chemistry >::_hitran
protected

HITRAN.

Definition at line 105 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
unsigned int GRINS::AbsorptionCoeff< Chemistry >::_max_index
protected

Index of maximum wavenumber.

Definition at line 127 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
unsigned int GRINS::AbsorptionCoeff< Chemistry >::_min_index
protected

Index of minimum wavenumber.

Definition at line 124 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::_nu
protected

Desired wavenumber [cm^-1].

Definition at line 108 of file absorption_coeff.h.

template<typename Chemistry>
PressureFEVariable& GRINS::AbsorptionCoeff< Chemistry >::_P_var
protected

Definition at line 111 of file absorption_coeff.h.

template<typename Chemistry>
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::_Pref
protected

Reference pressure [atm].

Definition at line 118 of file absorption_coeff.h.

template<typename Chemistry>
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::_rad_coeff
protected

Second radiation coefficient [cm K].

Definition at line 121 of file absorption_coeff.h.

template<typename Chemistry>
unsigned int GRINS::AbsorptionCoeff< Chemistry >::_species_idx
protected

Index for the species of interest.

Definition at line 136 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::_T0
protected

Reference temperature [K].

Definition at line 115 of file absorption_coeff.h.

template<typename Chemistry>
PrimitiveTempFEVariables& GRINS::AbsorptionCoeff< Chemistry >::_T_var
protected

Definition at line 110 of file absorption_coeff.h.

template<typename Chemistry>
libMesh::Real GRINS::AbsorptionCoeff< Chemistry >::_thermo_pressure
protected

Thermodynamic Pressure [atm].

Definition at line 130 of file absorption_coeff.h.

Referenced by GRINS::AbsorptionCoeff< Chemistry >::AbsorptionCoeff().

template<typename Chemistry>
std::vector<std::vector<libMesh::Real> > GRINS::AbsorptionCoeff< Chemistry >::_voigt_coeffs
protected

2D coefficient matrix for approximating the Voigt profile

Definition at line 139 of file absorption_coeff.h.

template<typename Chemistry>
SpeciesMassFractionsVariable& GRINS::AbsorptionCoeff< Chemistry >::_Y_var
protected

Definition at line 112 of file absorption_coeff.h.

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