rxn_wennberg_no_ro2.c File Reference

Wennberg NO + RO2 reaction solver functions. More...

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Macros
#define	TEMPERATURE_K_   env_data[0]
#define	PRESSURE_PA_   env_data[1]
#define	NUM_REACT_   int_data[0]
#define	NUM_ALKOXY_PROD_   int_data[1]
#define	NUM_NITRATE_PROD_   int_data[2]
#define	X_   float_data[0]
#define	Y_   float_data[1]
#define	a0_   float_data[2]
#define	n_   float_data[3]
#define	CONV_   float_data[4]
#define	ALKOXY_RATE_CONSTANT_   rxn_env_data[0]
#define	NITRATE_RATE_CONSTANT_   rxn_env_data[1]
#define	NUM_INT_PROP_   3
#define	NUM_FLOAT_PROP_   5
#define	NUM_ENV_PARAM_   2
#define	REACT_(x)
#define	PROD_(x)
#define	DERIV_ID_(x)
#define	JAC_ID_(x)
#define	YIELD_(x)

Functions
void	rxn_wennberg_no_ro2_get_used_jac_elem (int *rxn_int_data, double *rxn_float_data, Jacobian *jac)
	Flag Jacobian elements used by this reaction.
void	rxn_wennberg_no_ro2_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.
double	calculate_A (double T, double M, double n)
	Calculates the Troe-like parameter A(T, [M], n)
void	rxn_wennberg_no_ro2_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.
void	rxn_wennberg_no_ro2_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_wennberg_no_ro2_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_wennberg_no_ro2_print (int *rxn_int_data, double *rxn_float_data)
	Print the Wennberg NO + RO2 reaction parameters.

Detailed Description

Wennberg NO + RO2 reaction solver functions.

Definition in file rxn_wennberg_no_ro2.c.

Macro Definition Documentation

a0_

#define a0_   float_data[2]

Definition at line 26 of file rxn_wennberg_no_ro2.c.

ALKOXY_RATE_CONSTANT_

#define ALKOXY_RATE_CONSTANT_   rxn_env_data[0]

Definition at line 29 of file rxn_wennberg_no_ro2.c.

CONV_

#define CONV_   float_data[4]

Definition at line 28 of file rxn_wennberg_no_ro2.c.

DERIV_ID_

#define DERIV_ID_

(

x

)

Value:

  int_data[NUM_INT_PROP_ + NUM_REACT_ + NUM_ALKOXY_PROD_ + NUM_NITRATE_PROD_ + \
           x]

Definition at line 36 of file rxn_wennberg_no_ro2.c.

JAC_ID_

#define JAC_ID_

(

x

)

Value:

  int_data[NUM_INT_PROP_ + \
           2 * (NUM_REACT_ + NUM_ALKOXY_PROD_ + NUM_NITRATE_PROD_) + x]

Definition at line 39 of file rxn_wennberg_no_ro2.c.

n_

#define n_   float_data[3]

Definition at line 27 of file rxn_wennberg_no_ro2.c.

NITRATE_RATE_CONSTANT_

#define NITRATE_RATE_CONSTANT_   rxn_env_data[1]

Definition at line 30 of file rxn_wennberg_no_ro2.c.

NUM_ALKOXY_PROD_

#define NUM_ALKOXY_PROD_   int_data[1]

Definition at line 22 of file rxn_wennberg_no_ro2.c.

NUM_ENV_PARAM_

#define NUM_ENV_PARAM_   2

Definition at line 33 of file rxn_wennberg_no_ro2.c.

NUM_FLOAT_PROP_

#define NUM_FLOAT_PROP_   5

Definition at line 32 of file rxn_wennberg_no_ro2.c.

NUM_INT_PROP_

#define NUM_INT_PROP_   3

Definition at line 31 of file rxn_wennberg_no_ro2.c.

NUM_NITRATE_PROD_

#define NUM_NITRATE_PROD_   int_data[2]

Definition at line 23 of file rxn_wennberg_no_ro2.c.

NUM_REACT_

#define NUM_REACT_   int_data[0]

Definition at line 21 of file rxn_wennberg_no_ro2.c.

PRESSURE_PA_

#define PRESSURE_PA_   env_data[1]

Definition at line 19 of file rxn_wennberg_no_ro2.c.

PROD_

#define PROD_

(

x

)

Value:

(int_data[NUM_INT_PROP_ + NUM_REACT_ + x] - 1)

Definition at line 35 of file rxn_wennberg_no_ro2.c.

REACT_

#define REACT_

(

x

)

Value:

(int_data[NUM_INT_PROP_ + x] - 1)

Definition at line 34 of file rxn_wennberg_no_ro2.c.

TEMPERATURE_K_

#define TEMPERATURE_K_   env_data[0]

Definition at line 18 of file rxn_wennberg_no_ro2.c.

X_

#define X_   float_data[0]

Definition at line 24 of file rxn_wennberg_no_ro2.c.

Y_

#define Y_   float_data[1]

Definition at line 25 of file rxn_wennberg_no_ro2.c.

YIELD_

#define YIELD_

(

x

)

Value:

float_data[NUM_FLOAT_PROP_ + x]

Definition at line 42 of file rxn_wennberg_no_ro2.c.

Function Documentation

calculate_A()

double calculate_A	(	double	T,
		double	M,
		double	n )

Calculates the Troe-like parameter A(T, [M], n)

k0 = 2e-22 e^n kinf = 0.43 * (T/298)^-8 A = k0 [M] / ( 1 + k0 [M] / kinf ) * 0.41^( 1 / ( 1 + [ log10( k0 [M] / kinf ) ]^2 ) )

Parameters

T	temperature [K]
M	air density [#/cc]
n	number of heavy atoms in RO2 species

Definition at line 111 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_calc_deriv_contrib()

void rxn_wennberg_no_ro2_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	Model data
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 being computed (s)

Definition at line 161 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_calc_jac_contrib()

void rxn_wennberg_no_ro2_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	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 being calculated (s)

Definition at line 221 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_get_used_jac_elem()

void rxn_wennberg_no_ro2_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 50 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_print()

void rxn_wennberg_no_ro2_print	(	int *	rxn_int_data,
		double *	rxn_float_data )

Print the Wennberg NO + RO2 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 278 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_update_env_state()

void rxn_wennberg_no_ro2_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 Wennberg NO + RO2 reaction this only involves recalculating the 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 129 of file rxn_wennberg_no_ro2.c.

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rxn_wennberg_no_ro2_update_ids()

void rxn_wennberg_no_ro2_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 76 of file rxn_wennberg_no_ro2.c.

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