Implementation of activity (a) and activity coefficient (r) equations of a revised Pitzer-Simonson-Clegg (PSC) ion interaction model for describing the non-ideality of aqueous solution phase. More...

Macros
#define	CONSTANT_MW 18.015

#define	CONSTANT_pi 3.1415926

#define	CONSTANT_NA 6.02214129E+23

#define	CONSTANT_k 1.3806448E-16

#define	CONSTANT_e 4.8024E-10

#define	CONSTANT_pc 0.322

#define	CONSTANT_Tc 647.096

#define	CONSTANT_b1 1.99274064

#define	CONSTANT_b2 1.09965342

#define	CONSTANT_b3 -0.510839303

#define	CONSTANT_b4 -1.75493479

#define	CONSTANT_b5 -45.5170352

#define	CONSTANT_b6 -6.74694450E+5

#define	tao_T (1.0 - T/CONSTANT_Tc)

#define	p_T

#define	CONSTANT_U1 3.4279E+2

#define	CONSTANT_U2 -5.0866E-3

#define	CONSTANT_U3 9.4690E-7

#define	CONSTANT_U4 -2.0525

#define	CONSTANT_U5 3.1159E+3

#define	CONSTANT_U6 -1.8289E+2

#define	CONSTANT_U7 -8.0325E+3

#define	CONSTANT_U8 4.2142E+6

#define	CONSTANT_U9 2.1417

#define	D1000_T (CONSTANT_U1 * exp (CONSTANT_U2 * T + CONSTANT_U3 * T * T))

#define	C_T (CONSTANT_U4 + CONSTANT_U5/(CONSTANT_U6 + T))

#define	B_T (CONSTANT_U7 + CONSTANT_U8/T + CONSTANT_U9 * T)

#define	D_T (D1000_T + C_T * log ((B_T + P)/(B_T + 1000)))

#define	dp_T

#define	aw_T -(1/(p_T))*dp_T

#define	dD1000_T CONSTANT_U1exp(CONSTANT_U2T + CONSTANT_U3TT)(CONSTANT_U2 + 2CONSTANT_U3*T)

#define	dC_T -CONSTANT_U5/pow(CONSTANT_U6 + T, 2)

#define	dB_T (-CONSTANT_U8/(T * T) + CONSTANT_U9)

#define	dBP1000_T ((B_T + 1000)dB_T - (B_T + P)dB_T)/pow(B_T + 1000, 2)

#define	dB1000P_T ((B_T + P)dB_T - (B_T + 1000)dB_T)/pow(B_T + P, 2)

#define	dD_T (dD1000_T + dC_T * log ((B_T + P)/(B_T + 1000)) + C_T * (B_T + 1000)/(B_T + P)*dBP1000_T)

#define	dlnD_T (1/D_T)*dD_T

#define	d2D1000_T CONSTANT_U1exp(CONSTANT_U2T + CONSTANT_U3TT)(pow(CONSTANT_U2 + 2CONSTANT_U3T, 2) + 2CONSTANT_U3)

#define	d2C_T 2*CONSTANT_U5/pow(CONSTANT_U6 + T, 3)

#define	d2B_T 2*CONSTANT_U8/pow(T, 3)

#define	d2BP1000_T

#define	d2D_T

#define	d2p_T

#define	ROU 13.0

Functions
double	psc_r (AQUEOUS_PHASE aq, int index, double *n, double T, double P)

double	psc_a (AQUEOUS_PHASE aq, int index, double *n, double T, double P)

Detailed Description

Implementation of activity (a) and activity coefficient (r) equations of a revised Pitzer-Simonson-Clegg (PSC) ion interaction model for describing the non-ideality of aqueous solution phase.

Author: Dongdong Li ddong.nosp@m._li@.nosp@m.hotma.nosp@m.il.c.nosp@m.om

Date: 2018-05-26

Version: 4.2.0.1

Copyright: Dongdong Li

Definition in file psc_model.c.

Macro Definition Documentation

◆ aw_T

#define aw_T -(1/(p_T))*dp_T

Definition at line 74 of file psc_model.c.

◆ B_T

#define B_T (CONSTANT_U7 + CONSTANT_U8/T + CONSTANT_U9 * T)

Definition at line 64 of file psc_model.c.

◆ C_T

#define C_T (CONSTANT_U4 + CONSTANT_U5/(CONSTANT_U6 + T))

Definition at line 63 of file psc_model.c.

◆ CONSTANT_b1

#define CONSTANT_b1 1.99274064

Definition at line 40 of file psc_model.c.

◆ CONSTANT_b2

#define CONSTANT_b2 1.09965342

Definition at line 41 of file psc_model.c.

◆ CONSTANT_b3

#define CONSTANT_b3 -0.510839303

Definition at line 42 of file psc_model.c.

◆ CONSTANT_b4

#define CONSTANT_b4 -1.75493479

Definition at line 43 of file psc_model.c.

◆ CONSTANT_b5

#define CONSTANT_b5 -45.5170352

Definition at line 44 of file psc_model.c.

◆ CONSTANT_b6

#define CONSTANT_b6 -6.74694450E+5

Definition at line 45 of file psc_model.c.

◆ CONSTANT_e

#define CONSTANT_e 4.8024E-10

Definition at line 36 of file psc_model.c.

◆ CONSTANT_k

#define CONSTANT_k 1.3806448E-16

Definition at line 35 of file psc_model.c.

◆ CONSTANT_MW

#define CONSTANT_MW 18.015

Definition at line 32 of file psc_model.c.

◆ CONSTANT_NA

#define CONSTANT_NA 6.02214129E+23

Definition at line 34 of file psc_model.c.

◆ CONSTANT_pc

#define CONSTANT_pc 0.322

Definition at line 37 of file psc_model.c.

◆ CONSTANT_pi

#define CONSTANT_pi 3.1415926

Definition at line 33 of file psc_model.c.

◆ CONSTANT_Tc

#define CONSTANT_Tc 647.096

Definition at line 38 of file psc_model.c.

◆ CONSTANT_U1

#define CONSTANT_U1 3.4279E+2

Definition at line 52 of file psc_model.c.

◆ CONSTANT_U2

#define CONSTANT_U2 -5.0866E-3

Definition at line 53 of file psc_model.c.

◆ CONSTANT_U3

#define CONSTANT_U3 9.4690E-7

Definition at line 54 of file psc_model.c.

◆ CONSTANT_U4

#define CONSTANT_U4 -2.0525

Definition at line 55 of file psc_model.c.

◆ CONSTANT_U5

#define CONSTANT_U5 3.1159E+3

Definition at line 56 of file psc_model.c.

◆ CONSTANT_U6

#define CONSTANT_U6 -1.8289E+2

Definition at line 57 of file psc_model.c.

◆ CONSTANT_U7

#define CONSTANT_U7 -8.0325E+3

Definition at line 58 of file psc_model.c.

◆ CONSTANT_U8

#define CONSTANT_U8 4.2142E+6

Definition at line 59 of file psc_model.c.

◆ CONSTANT_U9

#define CONSTANT_U9 2.1417

Definition at line 60 of file psc_model.c.

◆ D1000_T

#define D1000_T (CONSTANT_U1 * exp (CONSTANT_U2 * T + CONSTANT_U3 * T * T))

Definition at line 62 of file psc_model.c.

◆ d2B_T

#define d2B_T 2*CONSTANT_U8/pow(T, 3)

Definition at line 84 of file psc_model.c.

◆ d2BP1000_T

#define d2BP1000_T

Value:

(((B_T + 1000) * d2B_T - d2B_T * (B_T + P)) * (B_T + 1000) * (B_T + 1000) \
            - 2 * (B_T + 1000) * dB_T *             \
            ((B_T + 1000) * dB_T - (B_T + P) * dB_T))/pow(B_T + 1000, 4)

Definition at line 85 of file psc_model.c.

◆ d2C_T

#define d2C_T 2*CONSTANT_U5/pow(CONSTANT_U6 + T, 3)

Definition at line 83 of file psc_model.c.

◆ d2D1000_T

#define d2D1000_T CONSTANT_U1*exp(CONSTANT_U2*T + CONSTANT_U3*T*T)*(pow(CONSTANT_U2 + 2*CONSTANT_U3*T, 2) + 2*CONSTANT_U3)

Definition at line 82 of file psc_model.c.

◆ d2D_T

#define d2D_T

Value:

(d2D1000_T + d2C_T * log ((B_T + P)/(B_T + 1000))       \
           + dC_T*(B_T+1000)/(B_T+P)*dBP1000_T + (dC_T * (B_T + 1000)/(B_T + P) \
                              + C_T * dB1000P_T) * dBP1000_T + C_T * (B_T+1000)/(B_T + P) * d2BP1000_T)

Definition at line 88 of file psc_model.c.

◆ d2p_T

#define d2p_T

Value:

(CONSTANT_pc/(CONSTANT_Tc * CONSTANT_Tc)) * ((-2.0*CONSTANT_b1/9.0)* pow (tao_T, -5.0/3.0) + \
                               (-2.0*CONSTANT_b2/9.0)* pow (tao_T, -4.0/3.0) + \
                               (10.0*CONSTANT_b3/9.0)* pow (tao_T, -1.0/3.0) + \
                               (208.0*CONSTANT_b4/9.0)* pow (tao_T, 10.0/3.0) + \
                               (1720.0*CONSTANT_b5/9.0)* pow (tao_T, 37.0/3.0) + \
                               (11770.0*CONSTANT_b6/9.0)* pow (tao_T, 104.0/3.0))

Definition at line 91 of file psc_model.c.

◆ D_T

#define D_T (D1000_T + C_T * log ((B_T + P)/(B_T + 1000)))

Definition at line 65 of file psc_model.c.

◆ dB1000P_T

#define dB1000P_T ((B_T + P)*dB_T - (B_T + 1000)*dB_T)/pow(B_T + P, 2)

Definition at line 79 of file psc_model.c.

◆ dB_T

#define dB_T (-CONSTANT_U8/(T * T) + CONSTANT_U9)

Definition at line 77 of file psc_model.c.

◆ dBP1000_T

#define dBP1000_T ((B_T + 1000)*dB_T - (B_T + P)*dB_T)/pow(B_T + 1000, 2)

Definition at line 78 of file psc_model.c.

◆ dC_T

#define dC_T -CONSTANT_U5/pow(CONSTANT_U6 + T, 2)

Definition at line 76 of file psc_model.c.

◆ dD1000_T

#define dD1000_T CONSTANT_U1*exp(CONSTANT_U2*T + CONSTANT_U3*T*T)*(CONSTANT_U2 + 2*CONSTANT_U3*T)

Definition at line 75 of file psc_model.c.

◆ dD_T

#define dD_T (dD1000_T + dC_T * log ((B_T + P)/(B_T + 1000)) + C_T * (B_T + 1000)/(B_T + P)*dBP1000_T)

Definition at line 80 of file psc_model.c.

◆ dlnD_T

#define dlnD_T (1/D_T)*dD_T

Definition at line 81 of file psc_model.c.

◆ dp_T

#define dp_T

Value:

-(CONSTANT_pc/CONSTANT_Tc)*(CONSTANT_b1/3.0 * pow (tao_T, -2.0/3.0) \
                     + 2.0 * CONSTANT_b2/3.0 * pow (tao_T, -1.0/3.0) \
                     + 5.0 * CONSTANT_b3/3.0 * pow (tao_T, 2.0/3.0) \
                     + 16.0 * CONSTANT_b4/3.0 * pow (tao_T, 13/3.0) \
                     + 43.0 * CONSTANT_b5/3.0 * pow (tao_T, 40.0/3.0) \
                     + 110.0 * CONSTANT_b6/3.0 * pow (tao_T, 107/3.0))

Definition at line 67 of file psc_model.c.

◆ p_T

#define p_T

Value:

(CONSTANT_pc)*(1 + CONSTANT_b1 * pow (tao_T, 1.0/3.0) + CONSTANT_b2 * pow (tao_T, 2.0/3.0) \
               + CONSTANT_b3 * pow (tao_T, 5.0/3.0) + CONSTANT_b4 * pow (tao_T, 16.0/3.0) \
               + CONSTANT_b5 * pow (tao_T, 43.0/3.0) + CONSTANT_b6 * pow (tao_T, 110.0/3.0))

Definition at line 48 of file psc_model.c.

◆ ROU

#define ROU 13.0

Definition at line 98 of file psc_model.c.

◆ tao_T

#define tao_T (1.0 - T/CONSTANT_Tc)

Definition at line 47 of file psc_model.c.

Function Documentation

◆ psc_a()

double psc_a	(	AQUEOUS_PHASE	aq,
		int	index,
		double *	n,
		double	T,
		double	P
	)

Definition at line 3496 of file psc_model.c.

◆ psc_r()

double psc_r	(	AQUEOUS_PHASE	aq,
		int	index,
		double *	n,
		double	T,
		double	P
	)

Definition at line 3483 of file psc_model.c.

Macros

Functions

Detailed Description

Macro Definition Documentation

◆ aw_T

◆ B_T

◆ C_T

◆ CONSTANT_b1

◆ CONSTANT_b2

◆ CONSTANT_b3

◆ CONSTANT_b4

◆ CONSTANT_b5

◆ CONSTANT_b6

◆ CONSTANT_e

◆ CONSTANT_k

◆ CONSTANT_MW

◆ CONSTANT_NA

◆ CONSTANT_pc

◆ CONSTANT_pi

◆ CONSTANT_Tc

◆ CONSTANT_U1

◆ CONSTANT_U2

◆ CONSTANT_U3

◆ CONSTANT_U4

◆ CONSTANT_U5

◆ CONSTANT_U6

◆ CONSTANT_U7

◆ CONSTANT_U8

◆ CONSTANT_U9

◆ D1000_T

◆ d2B_T

◆ d2BP1000_T

◆ d2C_T

◆ d2D1000_T

◆ d2D_T

◆ d2p_T

◆ D_T

◆ dB1000P_T

◆ dB_T

◆ dBP1000_T

◆ dC_T

◆ dD1000_T

◆ dD_T

◆ dlnD_T

◆ dp_T

◆ p_T

◆ ROU

◆ tao_T

Function Documentation

◆ psc_a()

◆ psc_r()