Aqueous Equilibrium reaction solver functions. More...

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Macros
#define	TEMPERATURE_K_ env_data[0]

#define	PRESSURE_PA_ env_data[1]

#define	SMALL_NUMBER_ 1.0e-30

#define	MIN_WATER_ 1.0e-4

#define	NUM_REACT_ (int_data[0])

#define	NUM_PROD_ (int_data[1])

#define	NUM_AERO_PHASE_ (int_data[2])

#define	A_ (float_data[0])

#define	C_ (float_data[1])

#define	RATE_CONST_REVERSE_ (float_data[2])

#define	WATER_CONC_ (float_data[3])

#define	ACTIVITY_COEFF_VALUE_ (float_data[4])

#define	RATE_CONST_FORWARD_ (rxn_env_data[0])

#define	NUM_INT_PROP_ 3

#define	NUM_FLOAT_PROP_ 5

#define	NUM_ENV_PARAM_ 1

#define	REACT_(x) (int_data[NUM_INT_PROP_ + x] - 1)

#define	PROD_(x) (int_data[NUM_INT_PROP_ + NUM_REACT_ * NUM_AERO_PHASE_ + x] - 1)

#define	WATER_(x) (int_data[NUM_INT_PROP_ + (NUM_REACT_ + NUM_PROD_) * NUM_AERO_PHASE_ + x] - 1)

#define	ACTIVITY_COEFF_(x)

#define	DERIV_ID_(x) (int_data[NUM_INT_PROP_ + (NUM_REACT_ + NUM_PROD_ + 2) * NUM_AERO_PHASE_ + x])

#define	JAC_ID_(x)

#define	MASS_FRAC_TO_M_(x) (float_data[NUM_FLOAT_PROP_ + x])

#define	REACT_CONC_(x) (float_data[NUM_FLOAT_PROP_ + NUM_REACT_ + NUM_PROD_ + x])

#define	PROD_CONC_(x) (float_data[NUM_FLOAT_PROP_ + 2 * NUM_REACT_ + NUM_PROD_ + x])

#define	SMALL_WATER_CONC_(x) (float_data[NUM_FLOAT_PROP_ + 2 * NUM_REACT_ + 2 * NUM_PROD_ + x])

#define	SMALL_CONC_(x)

Functions
void	rxn_aqueous_equilibrium_get_used_jac_elem (int rxn_int_data, double rxn_float_data, Jacobian *jac)
	Flag Jacobian elements used by this reaction.

void	rxn_aqueous_equilibrium_update_ids (ModelData model_data, int deriv_ids, Jacobian jac, int rxn_int_data, double rxn_float_data)
	Update the time derivative and Jacbobian array indices.

void	rxn_aqueous_equilibrium_update_env_state (ModelData model_data, int rxn_int_data, double rxn_float_data, double rxn_env_data)
	Update reaction data for new environmental conditions.

long double	calc_standard_rate (int rxn_int_data, double rxn_float_data, double rxn_env_data, bool is_water_partial, long double rate_forward, long double *rate_reverse)
	Calculate the reaction rate for a set of conditions using the standard equation per mixing ratio of water [M_X/s*kg_H2O/m^3].

void	rxn_aqueous_equilibrium_calc_deriv_contrib (ModelData model_data, TimeDerivative time_deriv, int rxn_int_data, double rxn_float_data, double rxn_env_data, double time_step)
	Calculate contributions to the time derivative \(f(t,y)\) from this reaction.

void	rxn_aqueous_equilibrium_calc_jac_contrib (ModelData model_data, Jacobian jac, int rxn_int_data, double rxn_float_data, double rxn_env_data, double time_step)
	Calculate contributions to the Jacobian from this reaction.

void	rxn_aqueous_equilibrium_print (int rxn_int_data, double rxn_float_data)
	Print the Aqueous Equilibrium reaction parameters.

Detailed Description

Aqueous Equilibrium reaction solver functions.

Definition in file rxn_aqueous_equilibrium.c.

Macro Definition Documentation

◆ A_

#define A_ (float_data[0])

Definition at line 30 of file rxn_aqueous_equilibrium.c.

◆ ACTIVITY_COEFF_

#define ACTIVITY_COEFF_ ( x )

Value:

  (int_data[NUM_INT_PROP_ + (NUM_REACT_ + NUM_PROD_ + 1) * NUM_AERO_PHASE_ + \
            x] -                                                             \
   1)

Definition at line 44 of file rxn_aqueous_equilibrium.c.

◆ ACTIVITY_COEFF_VALUE_

#define ACTIVITY_COEFF_VALUE_ (float_data[4])

Definition at line 34 of file rxn_aqueous_equilibrium.c.

◆ C_

#define C_ (float_data[1])

Definition at line 31 of file rxn_aqueous_equilibrium.c.

◆ DERIV_ID_

#define DERIV_ID_ ( x ) (int_data[NUM_INT_PROP_ + (NUM_REACT_ + NUM_PROD_ + 2) * NUM_AERO_PHASE_ + x])

Definition at line 48 of file rxn_aqueous_equilibrium.c.

◆ JAC_ID_

#define JAC_ID_ ( x )

Value:

(int_data[NUM_INT_PROP_ + \

(2 * (NUM_REACT_ + NUM_PROD_) + 2) * NUM_AERO_PHASE_ + x])

Definition at line 50 of file rxn_aqueous_equilibrium.c.

◆ MASS_FRAC_TO_M_

#define MASS_FRAC_TO_M_ ( x ) (float_data[NUM_FLOAT_PROP_ + x])

Definition at line 53 of file rxn_aqueous_equilibrium.c.

◆ MIN_WATER_

#define MIN_WATER_ 1.0e-4

Definition at line 25 of file rxn_aqueous_equilibrium.c.

◆ NUM_AERO_PHASE_

#define NUM_AERO_PHASE_ (int_data[2])

Definition at line 29 of file rxn_aqueous_equilibrium.c.

◆ NUM_ENV_PARAM_

#define NUM_ENV_PARAM_ 1

Definition at line 38 of file rxn_aqueous_equilibrium.c.

◆ NUM_FLOAT_PROP_

#define NUM_FLOAT_PROP_ 5

Definition at line 37 of file rxn_aqueous_equilibrium.c.

◆ NUM_INT_PROP_

#define NUM_INT_PROP_ 3

Definition at line 36 of file rxn_aqueous_equilibrium.c.

◆ NUM_PROD_

#define NUM_PROD_ (int_data[1])

Definition at line 28 of file rxn_aqueous_equilibrium.c.

◆ NUM_REACT_

#define NUM_REACT_ (int_data[0])

Definition at line 27 of file rxn_aqueous_equilibrium.c.

◆ PRESSURE_PA_

#define PRESSURE_PA_ env_data[1]

Definition at line 18 of file rxn_aqueous_equilibrium.c.

◆ PROD_

#define PROD_ ( x ) (int_data[NUM_INT_PROP_ + NUM_REACT_ * NUM_AERO_PHASE_ + x] - 1)

Definition at line 40 of file rxn_aqueous_equilibrium.c.

◆ PROD_CONC_

#define PROD_CONC_ ( x ) (float_data[NUM_FLOAT_PROP_ + 2 * NUM_REACT_ + NUM_PROD_ + x])

Definition at line 56 of file rxn_aqueous_equilibrium.c.

◆ RATE_CONST_FORWARD_

#define RATE_CONST_FORWARD_ (rxn_env_data[0])

Definition at line 35 of file rxn_aqueous_equilibrium.c.

◆ RATE_CONST_REVERSE_

#define RATE_CONST_REVERSE_ (float_data[2])

Definition at line 32 of file rxn_aqueous_equilibrium.c.

◆ REACT_

#define REACT_ ( x ) (int_data[NUM_INT_PROP_ + x] - 1)

Definition at line 39 of file rxn_aqueous_equilibrium.c.

◆ REACT_CONC_

#define REACT_CONC_ ( x ) (float_data[NUM_FLOAT_PROP_ + NUM_REACT_ + NUM_PROD_ + x])

Definition at line 54 of file rxn_aqueous_equilibrium.c.

◆ SMALL_CONC_

#define SMALL_CONC_ ( x )

Value:

(float_data[NUM_FLOAT_PROP_ + 2 * NUM_REACT_ + 2 * NUM_PROD_ + \

NUM_AERO_PHASE_ + x])

NUM_FLOAT_PROP_

#define NUM_FLOAT_PROP_

Definition rxn_aqueous_equilibrium.c:37

Definition at line 60 of file rxn_aqueous_equilibrium.c.

◆ SMALL_NUMBER_

#define SMALL_NUMBER_ 1.0e-30

Definition at line 21 of file rxn_aqueous_equilibrium.c.

◆ SMALL_WATER_CONC_

#define SMALL_WATER_CONC_ ( x ) (float_data[NUM_FLOAT_PROP_ + 2 * NUM_REACT_ + 2 * NUM_PROD_ + x])

Definition at line 58 of file rxn_aqueous_equilibrium.c.

◆ TEMPERATURE_K_

#define TEMPERATURE_K_ env_data[0]

Definition at line 17 of file rxn_aqueous_equilibrium.c.

◆ WATER_

#define WATER_ ( x ) (int_data[NUM_INT_PROP_ + (NUM_REACT_ + NUM_PROD_) * NUM_AERO_PHASE_ + x] - 1)

Definition at line 42 of file rxn_aqueous_equilibrium.c.

◆ WATER_CONC_

#define WATER_CONC_ (float_data[3])

Definition at line 33 of file rxn_aqueous_equilibrium.c.

Function Documentation

◆ calc_standard_rate()

long double calc_standard_rate	(	int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data,
		bool	is_water_partial,
		long double *	rate_forward,
		long double *	rate_reverse
	)

Calculate the reaction rate for a set of conditions using the standard equation per mixing ratio of water [M_X/s*kg_H2O/m^3].

Parameters

rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating point data
rxn_env_data	Pointer to the environment-dependent parameters
is_water_partial	Flag indicating whether the calculation should return the partial derivative d_rate/d_H2O
rate_forward	[output] calculated forward rate
rate_reverse	[output] calculated reverse rate

Returns: reaction rate per mixing ratio of water [M_X/s*kg_H2O/m^3]

Definition at line 278 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_calc_deriv_contrib()

void rxn_aqueous_equilibrium_calc_deriv_contrib	(	ModelData *	model_data,
		TimeDerivative	time_deriv,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data,
		double	time_step
	)

Calculate contributions to the time derivative \(f(t,y)\) from this reaction.

Parameters

model_data	Pointer to the model data, including the state array
time_deriv	TimeDerivative object
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters
time_step	Current time step of the itegrator (s)

Definition at line 323 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_calc_jac_contrib()

void rxn_aqueous_equilibrium_calc_jac_contrib	(	ModelData *	model_data,
		Jacobian	jac,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data,
		double	time_step
	)

Calculate contributions to the Jacobian from this reaction.

Parameters

model_data	Pointer to the model data
jac	Reaction Jacobian
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters
time_step	Current time step of the itegrator (s)

Definition at line 403 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_get_used_jac_elem()

void rxn_aqueous_equilibrium_get_used_jac_elem	(	int *	rxn_int_data,
		double *	rxn_float_data,
		Jacobian *	jac
	)

Flag Jacobian elements used by this reaction.

Parameters

rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
jac	Jacobian

Definition at line 70 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_print()

void rxn_aqueous_equilibrium_print	(	int *	rxn_int_data,
		double *	rxn_float_data
	)

Print the Aqueous Equilibrium reaction parameters.

Parameters

rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data

Definition at line 549 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_update_env_state()

void rxn_aqueous_equilibrium_update_env_state	(	ModelData *	model_data,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data
	)

Update reaction data for new environmental conditions.

For Aqueous Equilibrium reaction this only involves recalculating the forward rate constant.

Parameters

model_data	Pointer to the model data
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters

Definition at line 244 of file rxn_aqueous_equilibrium.c.

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◆ rxn_aqueous_equilibrium_update_ids()

void rxn_aqueous_equilibrium_update_ids	(	ModelData *	model_data,
		int *	deriv_ids,
		Jacobian	jac,
		int *	rxn_int_data,
		double *	rxn_float_data
	)

Update the time derivative and Jacbobian array indices.

Parameters

model_data	Pointer to the model data
deriv_ids	Id of each state variable in the derivative array
jac	Jacobian
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data

Definition at line 132 of file rxn_aqueous_equilibrium.c.

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Macros

Functions

Detailed Description

Macro Definition Documentation

◆ A_

◆ ACTIVITY_COEFF_

◆ ACTIVITY_COEFF_VALUE_

◆ C_

◆ DERIV_ID_

◆ JAC_ID_

◆ MASS_FRAC_TO_M_

◆ MIN_WATER_

◆ NUM_AERO_PHASE_

◆ NUM_ENV_PARAM_

◆ NUM_FLOAT_PROP_

◆ NUM_INT_PROP_

◆ NUM_PROD_

◆ NUM_REACT_

◆ PRESSURE_PA_

◆ PROD_

◆ PROD_CONC_

◆ RATE_CONST_FORWARD_

◆ RATE_CONST_REVERSE_

◆ REACT_

◆ REACT_CONC_

◆ SMALL_CONC_

◆ SMALL_NUMBER_

◆ SMALL_WATER_CONC_

◆ TEMPERATURE_K_

◆ WATER_

◆ WATER_CONC_

Function Documentation

◆ calc_standard_rate()

◆ rxn_aqueous_equilibrium_calc_deriv_contrib()

◆ rxn_aqueous_equilibrium_calc_jac_contrib()

◆ rxn_aqueous_equilibrium_get_used_jac_elem()

◆ rxn_aqueous_equilibrium_print()

◆ rxn_aqueous_equilibrium_update_env_state()

◆ rxn_aqueous_equilibrium_update_ids()