diff --git a/HTMLversion/HTML/mean_gammas.htm b/HTMLversion/HTML/mean_gammas.htm index 837eebc35..9e59c7ae1 100644 --- a/HTMLversion/HTML/mean_gammas.htm +++ b/HTMLversion/HTML/mean_gammas.htm @@ -2625,13 +2625,13 @@

MEAN_GAMMASMEAN_GAMMAS

+"Times New Roman";color:#218921'>

This keyword data block is +mso-fareast-theme-font:minor-fareast;color:#218921'>This keyword data block is used to define the stoichiometry of salts to be able to calculate mean activity coefficients.

@@ -2641,17 +2641,17 @@ margin-left:0in;text-align:center;vertical-align:baseline'>Example data block +"Times New Roman";color:#218921'>Example data block 
Line 0:  MEAN_GAMMAS
Line 0:  MEAN_GAMMAS
Line 1a:      NaCl     Na+  1 Cl- 1
Line 1a:      NaCl     Na+  1 Cl- 1
Line 1b:      MgBr2    Mg+2 1 Br- 2
+minor-fareast;color:#218921'>Line 1b:      MgBr2    Mg+2 1 Br- 2
@@ -2659,38 +2659,38 @@ margin-left:0in;text-align:center;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; vertical-align:baseline'>Explanation +mso-fareast-font-family:"Times New Roman";color:#218921'>Explanation

Line 0: MEAN_GAMMAS

+color:#218921'>Line 0: MEAN_GAMMAS

MEAN_GAMMAS is the +color:#218921'>MEAN_GAMMAS is the keyword for the data block.

Line 1: Salt_formula list of species, coefficient

+color:#218921'>Line 1: Salt_formula list of species, coefficient

Salt_formula –Chemical +color:#218921'>Salt_formula –Chemical formula for a salt for which mean activity coefficients can be calculated.

List of species, stoichiometryList of species, stoichiometry –A series of pairs of aqueous species name and stoichiometric +color:#218921'> –A series of pairs of aqueous species name and stoichiometric coefficient. Most salts will have two pairs of data, one for a cation and one for an anion.

@@ -2704,12 +2704,12 @@ name="50593793_pgfId-255814">Notes +"Times New Roman";color:#218921'>Notes

Mean activity coefficients can be calculated with the Basic +color:#218921'>Mean activity coefficients can be calculated with the Basic function MEANG. This is the only use of the MEAN_GAMMAS data block.

diff --git a/HTMLversion/HTML/phreeqc3-5.htm b/HTMLversion/HTML/phreeqc3-5.htm index be2e2ebd7..e1bf53614 100644 --- a/HTMLversion/HTML/phreeqc3-5.htm +++ b/HTMLversion/HTML/phreeqc3-5.htm @@ -2995,12 +2995,12 @@

MEAN_GAMMAS

+ color:#218921'>MEAN_GAMMAS

Specify list of salts for which mean activity coefficients can + color:#218921'>Specify list of salts for which mean activity coefficients can be calculated.

@@ -3204,12 +3204,12 @@

RATE_PARAMETERS_HERMANSKA

+ color:#218921'>RATE_PARAMETERS_HERMANSKA

Table of rate parameters in the style of Hermanska and others + color:#218921'>Table of rate parameters in the style of Hermanska and others (2023)

@@ -3218,13 +3218,13 @@

RATE_PARAMETERS_PKRATE_PARAMETERS_PK

Table of rate parameters in the style of Palandri and Kharaka + color:#218921'>Table of rate parameters in the style of Palandri and Kharaka (2004)

@@ -3233,13 +3233,13 @@

RATE_PARAMETERS_SVDRATE_PARAMETERS_SVD

Table of rate parameters in the style of Sverdrup and others + color:#218921'>Table of rate parameters in the style of Sverdrup and others (2019)

@@ -5175,8 +5175,8 @@

MEAN_GAMMAS

+style='mso-fareast-font-family:"Times New Roman";color:#218921'>MEAN_GAMMAS

RATE_PARAMETERS_HERMANSKA

+style='mso-fareast-font-family:"Times New Roman";color:#218921'>RATE_PARAMETERS_HERMANSKA

RATE_PARAMETERS_PK

+style='mso-fareast-font-family:"Times New Roman";color:#218921'>RATE_PARAMETERS_PK

RATE_PARAMETERS_SVD

+style='mso-fareast-font-family:"Times New Roman";color:#218921'>RATE_PARAMETERS_SVD

Vm    8.615  0  -12.21 0  1.667  0  0  264  0  1
Line Line 7:-VmVm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144  10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 
Line 8:      -Millero 21.07           0.185 -0.002248 2.29 \    -0.006644 -3.667e-06
Line 1a: H2O = OH- + H+
a_e  -283.971           -0.05069842 13323.0  102.24447 -1119669.0
Line 4Line 4a:-a_ea_e 293.29227 0.1360833 -10576.913 -123.73158 0  -6.996455e-5 293.29227 0.1360833 -10576.913 -123.73158 0  -6.996455e-5
Line 5a:     -gamma       3.5000 9.0     0
Line 16:     -Line 16:     -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 
2.01e-2 1.570 
2.01e-2 1.570 
Line 6a:     -dw   9.31e-9  838  16.315  0  2.376  24.01  09.31e-9  838  16.315  0  2.376  24.01  0
Line 6: -dw Line 6: -dw Dw(25C) dw_T a a2 visc a3 a_v_dif      

+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'>

 
 
-dw-dw --Identifier for tracer diffusion coefficient of the species. Tracer
+color:#218921'> --Identifier for tracer diffusion coefficient of the species. Tracer
 diffusion coefficients are used in the multicomponent diffusion calculation in TRANSPORT
+href="phreeqc3-56.htm#50593793_87317">TRANSPORT
 and in calculating the specific conductance of a solution (Basic function SC).
 Default is 0 m 2 /s (square meter per second) if -dw is not included. Optionally, DwDw(25C)—Tracer diffusion
+color:#218921'>(25C)—Tracer diffusion
 coefficient for the species at 25 °C, m 2 /s. 

 
 
dwdw_T_T—Temperature
+minor-fareast;color:#218921;mso-ansi-language:FR'>—Temperature
 dependence for diffusion coefficient.

+minor-fareast;color:#218921;mso-ansi-language:FR'>

 
 
a— a— Debye-Huckel ion size for correcting
+color:#218921'>Debye-Huckel ion size for correcting
 the ionic strength dependent contribution of the species to the specific
 conductance (SC).

 
 
a2— a2— Exponent for the volume correction of a in the SC calculation.

+color:#218921'>Exponent for the volume correction of a in the SC calculation.

 
 
ViscVisc— Exponent for the viscosity
+color:#218921'>— Exponent for the viscosity
 correction in the SC calculation.

 
 
a3— a3— Ionic strength exponent, or a flag (see Notes).

+color:#218921'>Ionic strength exponent, or a flag (see Notes).

 
 
A_v_difA_v_dif— Exponent for
+color:#218921'>— Exponent for
 (viscosity_0_tc/viscosity), for correcting the tracer diffusion coefficient in
 TRANSPORT calculations.

 
@@ -3121,7 +3121,7 @@
 class=SpellE>dw is not included. Optionally, dw
 or -dw .

+mso-fareast-theme-font:minor-fareast;color:#218921'>

 
 
diffusion coefficientLine 16: -viscosity
-b0,
+mso-fareast-theme-font:minor-fareast;color:#218921'>Line 16: -viscosity
+b0,
 b1, b2, d1, d2, d3, tan

+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'>

 
 
- viscosity - viscosity --Defines viscosity parameters for the species. Optionally, viscosity
+color:#218921'>--Defines viscosity parameters for the species. Optionally, viscosity
 or       -vi[scosity].

 
 
b0,
+vertical-align:baseline'>b0,
 b1, b2, d1, d2, d3, tan—See
+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'>—See
 explanation in the following Notes section for the equations and parameters
 used for viscosity. 

 
@@ -3613,7 +3613,7 @@
 mso-fareast-theme-font:minor-fareast;color:black'> where η is the
 viscosity of water (Atkins and de Paula, 2002). 
 The tracer diffusion
+mso-fareast-theme-font:minor-fareast;color:#218921'>The tracer diffusion
 coefficient is corrected for the temperature T(K) of the solution by Dw(TK) = Dw(298) * exp(dw_T / TK - dw_T / 298.15) *
@@ -3630,13 +3630,13 @@
 
 
The specific conductance is
+mso-fareast-theme-font:minor-fareast;color:#218921'>The specific conductance is
 calculated with a corrected Dw(TK), using the parameters defined in line 6a:

 
 
   Dw(TK) = Dw(TK) * viscos_0_tc /
 viscos)^visc  (   If a3 > 5 or a3 = 0 or not defined, then
 the Debye-Hückel ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 (DH_B is the Debye-   If a3 = -10, then ka = DH_B * a * mu^a2  (Define a3 = -10,
 not used in this database.) (a3 = 24.01 for H+, a flag to indicate the use of
@@ -3663,7 +3663,7 @@
 
 
   If -3 < a3 < 4, then ka = DH_B * a2 *
 mu^0.5 / (1 + mu^a3), Appelo, 2017, Cement and Concrete Research, 101, 102-113.
 And Dw(I) = Dw    The Dw and a_v_dif
+style='color:#218921'>The Dw and a_v_dif
 can be set in a USER_ program with setdiff_c("name", Dw, a_v_dif), for example: 10
 print setdiff_c("H+", 9.31e-9, 1). 

+color:#218921'>

 
 
 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

 
 

 
 
The viscosity of the
+vertical-align:baseline'>The viscosity of the
 solution at P, T is now calculated and printed in the output file, and
 can be retrieved in Basic programs with the function viscos (in
 previous versions, viscos returned the viscosity of pure water at P, T).
@@ -3939,8 +3939,8 @@
 effects and d3 is a coefficient. 

 The coefficients are fitted on measured viscosities of binary solutions, for
 example for H+: 

-SOLUTION_SPECIES
+color:#218921'>

+SOLUTION_SPECIES
 

   H+ = H+ 

   -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570
@@ -3949,10 +3949,10 @@
       b1      b2
       d1
      d2      d3       tan 

+style='mso-spacerun:yes'>   tan 

 
 
 

+vertical-align:baseline'> 

 
 

 
diff --git a/HTMLversion/HTML/phreeqc3-56.htm b/HTMLversion/HTML/phreeqc3-56.htm
index 507afcdb7..0605c9380 100644
--- a/HTMLversion/HTML/phreeqc3-56.htm
+++ b/HTMLversion/HTML/phreeqc3-56.htm
@@ -2755,7 +2755,7 @@
 style='mso-tab-count:1'>  1e-9  0.3      0.05  1.0 truetrue
[True or
+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'>[True or
 False]

 
@@ -3789,9 +3789,9 @@
 
 
True or FalseTrue or False—Optional argument to use ionic strength to correct the
+color:#218921'>—Optional argument to use ionic strength to correct the
 diffusion coefficients for aqueous species (dw) in
 electromigration calculations. Default is False.The diffusion coefficients are given in the database phreeqc.dat
+color:#218921'>The diffusion coefficients are given in the database phreeqc.dat
 for 25oC with identifier -dw, and
 corrected to temperature TK (Kelvin) of the solution with  

 
 
(Dw)TK
+mso-fareast-theme-font:minor-fareast;color:#218921'>(Dw)TK
 = (Dw)298 × (TK / 298) × (viscos_0, 298 / viscos_0,
 TK), 

 
 
where viscos_0 is the
+mso-fareast-theme-font:minor-fareast;color:#218921'>where viscos_0 is the
 viscosity of pure water at the indicated temperature. For calculating
 electro-migration, Dw can be corrected for ionic
 strength like in PHREEQC's SC calculation if the sixth argument of -setdiff_setdiff_c("H+", 9.31e-9,
+color:#218921'>("H+", 9.31e-9,
 1).

 
 

   
DEBYE_LENGTH

+  color:#218921'>DEBYE_LENGTH

   
   
   
The Debye length, typically notated kappa^-1, is related to
+  color:#218921'>The Debye length, typically notated kappa^-1, is related to
   the decay of the surface potential with distance from the surface. Theory
   says that the potential at distance d from the surface is equal to
   psi0*exp(d/DL), where psi0 is the surface potential and DL is the Debye
@@ -3602,14 +3602,14 @@
   
   
DELTA_H_PHASE("Calcite")

+  color:#218921'>DELTA_H_PHASE("Calcite")

   
   
   
Delta H in KJ/mol. Delta H in KJ/mol. If an analytic expression exists, Delta H is at reaction
+  color:#218921'>If an analytic expression exists, Delta H is at reaction
   temperature; otherwise Delta H at 25 C.

   
  
@@ -3617,14 +3617,14 @@
   
   
DELTA_H_SPECIES("CaHCO3+")

+  color:#218921'>DELTA_H_SPECIES("CaHCO3+")

   
   
   
Delta H in KJ/mol. Delta H in KJ/mol. If an analytic expression exists, Delta H is at reaction
+  color:#218921'>If an analytic expression exists, Delta H is at reaction
   temperature, otherwise Delta H at 25 C.

   
  
@@ -3677,13 +3677,13 @@
   
   
DH_A0DH_A0

   
   
   
Debye-Huckel species-specific ion size parameter.Debye-Huckel species-specific ion size parameter.

   
  
@@ -3722,13 +3722,13 @@
   
   
DH_BDOT("Na+")DH_BDOT("Na+")

   
   
   
Debye-Huckel species-specific ionic strength coefficient.

+  color:#218921'>Debye-Huckel species-specific ionic strength coefficient.

   
  
  
@@ -3816,12 +3816,12 @@
   
   
EOL_NOTAB$

+  color:#218921'>EOL_NOTAB$

   
   
   
Omits the tab that is normally printed after EOL$.

+  color:#218921'>Omits the tab that is normally printed after EOL$.

   
  
  
@@ -3906,13 +3906,13 @@
   
   
F_VISC("H+")F_VISC("H+")

   
   
   
Returns the fractional contribution of a species to viscosity
+  color:#218921'>Returns the fractional contribution of a species to viscosity
   of the solution when parameters are defined for the species with -viscosity.
   Actually, it gives the contribution of the species to the B and D terms in
   the Jones-Dole equation, assuming that the A term is small. The fractional
@@ -3994,15 +3994,15 @@
   
   
GET$(i1[, i2, ...GET$(i1[, i2, ... ]) ])

   
   
   
Retrieves a character value that is identified by the list of
+  color:#218921'>Retrieves a character value that is identified by the list of
   one or more subscripts. The value is an empty string if PUT$ has not been
   used to store a value for the set of subscripts. Values stored in global
   storage with PUT$ are accessible by any Basic program. See description of
@@ -4118,13 +4118,13 @@
   
   
ITERATIONSITERATIONS

   
   
   
Total number of iterations for the calculation.

+  color:#218921'>Total number of iterations for the calculation.

   
  
  
@@ -4338,12 +4338,12 @@
   
   
MCD_JCONC("Cl-")

+  color:#218921'>MCD_JCONC("Cl-")

   
   
   
MCD_JCONC returns the flux for an aqueous species calculated
+  color:#218921'>MCD_JCONC returns the flux for an aqueous species calculated
   by the first term of equation 10. The function ignores interlayer diffusion
   and only applies to multicomponent diffusion.

   
@@ -4352,12 +4352,12 @@
   
   
MCD_JTOT("Cl-")

+  color:#218921'>MCD_JTOT("Cl-")

   
   
   
MCD_JTOT returns the flux for an aqueous species as calculated
+  color:#218921'>MCD_JTOT returns the flux for an aqueous species as calculated
   by equation 10 in the description of the TRANSPORT keyword in the
   PHREEQC 3 manual. The function ignores interlayer diffusion and only applies
   to multicomponent diffusion.

@@ -4367,13 +4367,13 @@
   
   
MEANG(“MgCl2”)MEANG(“MgCl2”)

   
   
   
Calculates the mean activity coefficient for a salt listed in
+  color:#218921'>Calculates the mean activity coefficient for a salt listed in
   a MEAN_GAMMAS data block.

   
@@ -4441,12 +4441,12 @@
   
   
NO_NEWLINE$

+  color:#218921'>NO_NEWLINE$

   
   
   
Omits the new line normally written after printing a
+  color:#218921'>Omits the new line normally written after printing a
   USER_PUNCH block. This function can be used to completely eliminate a line
   for a cell (assuming no SELECTED_OUTPUT fields are defined.

   
@@ -4697,8 +4697,8 @@
   
   
PUT$(x$, i1
+  color:#218921'>PUT$(x$, i1
   [, i2, ... ])
   
Saves character string Saves character string x$ in
+  "Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'> in
   global storage that is identified by a sequence of one or more subscripts.
   The value of x$x$ can be retrieved with GET$( can be retrieved with GET$( i1[ i1[, i2, ..., i2, ... ]). PUT$ may be used in CALCULATE_VALUES  ]). PUT$ may be used in CALCULATE_VALUES , RATES , USER_GRAPH
   , USER_PRINT , or USER_PUNCH Basic
   programs to store a string value. The value may be retrieved by any of these
@@ -4760,13 +4760,13 @@
   
   
RATE_HERMANSKA(“Albite”)RATE_HERMANSKA(“Albite”)

   
   
   
Calculates the rate for a mineral listed in a
+  color:#218921'>Calculates the rate for a mineral listed in a
   RATE_PARAMETERS_HERMANSKA based on the report by Hermanska, Voigt, Marieni,
   Declercq, and Oelkers (2023). The rate does not include any surface area or
   affinity factors. 
   
RATE_PK(“Albite”)

+  color:#218921'>RATE_PK(“Albite”)

   
   
   
Calculates the rate for a mineral listed in a
+  color:#218921'>Calculates the rate for a mineral listed in a
   RATE_PARAMETERS_PK based on the report by Palandri and Kharaka (2004). The
   rate does not include any surface area or affinity factors. 

   
@@ -4795,12 +4795,12 @@
   
   
RATE_SVD(“Albite”)

+  color:#218921'>RATE_SVD(“Albite”)

   
   
   
Calculates the rate for a mineral listed in a
+  color:#218921'>Calculates the rate for a mineral listed in a
   RATE_PARAMETERS_SVD based on the report by Sverdrup, Oelkers, Lampa,
   Belyazid, Kurz, and Akselsson (2019). The rate does not include any surface
   area or affinity factors. 

@@ -4889,14 +4889,14 @@
   
   
SETDIFF_C("CO3-2", 1.18e-9, 1)SETDIFF_C("CO3-2", 1.18e-9, 1)

   
   
   
Sets -dw for a species (see SOLUTION_SPECIES), returns calculated
+  color:#218921'>Sets -dw for a species (see SOLUTION_SPECIES), returns calculated
   diffusion coefficient at reaction temperature. The third argument is a_v_dif,
   the final parameter in the definition of -viscosity in SOLUTION_SPECIES.SYS("element", count
   , name$ , type$ , moles[, sort_order] [, sort_order] )

   
@@ -5159,7 +5159,7 @@
   color:black'> 

   
Sort_order is an optional 6th argument to SYS that controls
+  color:#218921'>Sort_order is an optional 6th argument to SYS that controls
   the sort order of the output. If the argument is absent or equal to 0, the
   sort order of species is from highest to lowest based on the 5th field. If
   the 6th argument is a nonzero integer, then the sort order is alphabetically
diff --git a/HTMLversion/HTML/phreeqc3-61.new.htm b/HTMLversion/HTML/phreeqc3-61.new.htm
new file mode 100644
index 000000000..814e42b3d
--- /dev/null
+++ b/HTMLversion/HTML/phreeqc3-61.new.htm
@@ -0,0 +1,5546 @@
+
+
+
+
+
+
+
+
+
+
+ The Basic Interpreter
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
+

+
+

+
+

+
+
| Next || Previous
+|| Top | 

+
+
The Basic Interpreter

+
+
PHREEQC has an embedded Basic
+interpreter (David Gillespie, Synaptics, Inc., San Jose, Calif., written
+commun., 1997; distributed with the Linux operating system, Free Software
+Foundation, Inc.). Basic is a computer language with statements on numbered lines.
+The statements are much like the formulas entered in a spreadsheet cell, but
+Basic allows, in addition, the conditional statements and looping operations of
+a programming language. Variables can be defined at will, given a value, and
+used in subsequent lines. Variable names must start with a letter, which can be
+followed by any number of letters and numbers, and the variable's name must be
+different from the general and PHREEQC Basic functions. Names ending with a “$”
+are for strings. Thus, 

+
+
10 A = 1.246 20 A$ = 'A equals 1.246' 

+
+
is perfect. 

+
+
In Basic you can use the operators “+”, “-”, “*”, “/”, and “=”,
+just as in written equations. A single variable is used on the left side of the
+equals sign. Expressions in parentheses, “(expression)”, are evaluated first,
+and then used in the more general expression. Exponentiation is done with the ^
+sign: 2^2 = 4. The standard Basic and special PHREEQC Basic functions are
+listed in tables 7 and 8, respectively.

+
+
Basic programs are executed in line number order, regardless of
+the order used for writing the lines (but, for good programming, keep the
+number order intact). Basic variables, functions, and statements are case
+insensitive. Initially, a numeric variable is zero, and a string is empty, “”.
+The scope of variables is limited to the program unit where they are defined (RATES, USER_GRAPH, USER_PRINT, USER_PUNCH, or CALCULATE_VALUES data block). Numeric
+data can be transferred between program units with the functions PUT and GET
+(see table 8). However, in
+multithreaded and multiprocessor applications (for instance, PHAST, Parkhurst
+and others, 2010), PUT and GET may not work correctly. 

+
+
Basic in PHREEQC is quite powerful, and it could be used for other
+purposes than manipulating variables in PHREEQC. For example, the following
+input file (illustrated in figure 3) plots the sine function from 0 to 360
+degrees: 

+
+
SOLUTION 1 REACTION; H2O 0; 0 in 21 USER_GRAPH -axis_titles 'ANGLE, IN DEGREES' 'SINE(ANGLE)' -axis_scale x_axis 0 360 90 10 pi = 2 * arctan(1e20) 20 i = pi * (step_no - 1) / 10 30 graph_x i * 180 / pi 40 graph_y sin(i) END

+
+
Originally, the Basic interpreter was a unique feature of PHREEQC
+version 2, aimed at calculating rates for kinetic geochemical processes. Rate
+expressions for kinetic reactions can have various forms, and they tend to be
+redefined or updated frequently as more data become available. In a PHREEQC
+input file, the rates can be adapted easily by the user as necessary. Because
+rate expressions often depend on conditions (for example, the rate expression
+may be different for mineral dissolution and precipitation), the conditional
+“if” statement of Basic can be necessary. Special Basic functions (table 8) have been written to
+retrieve geochemical quantities that frequently are used in kinetic rate
+expressions, such as molalities, activities, saturation indices, and moles of
+reactants.

+
+

+
+

+
+

+
+
PHREEQC calculations generate a large number of geochemical
+quantities, possibly distributed in space and time as well. Rather than storing
+or writing all of these quantities for a run, small Basic programs in the data
+blocks USER_GRAPH, USER_PRINT and USER_PUNCH can be used to print
+selected items or to calculate and graph specific numbers such as sums of
+species or concentrations in milligrams per liter. Also, the implementation of
+isotopes as individual chemical components relies heavily on Basic programs in the
+CALCULATE_VALUES data block, where
+Basic is used to calculate specific isotopic ratios, such as of carbon-13 in
+various bicarbonate species. Functions defined in CALCULATE_VALUES data blocks can be
+used in any Basic program within PHREEQC. 

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+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+

+  
Table 7. Standard Basic statements
+  and functions.

+  

+  
Basic Statements and Functions

+  		
+  
Explanation

+  

+  
+, -, *, /

+  		
+  
Add, subtract, multiply,
+  and divide.

+  

+  
string1 +
+  string2 

+  		
+  
String concatenation. 

+  

+  
a ^ b 

+  		
+  
Exponentiation, .

+  

+  
<, >, <=, >=,
+  <>, =,

+  
AND, OR, XOR, NOT

+  		
+  
Relational and Boolean
+  operators.

+  

+  
ABS( a )

+  		
+  
Absolute value.

+  

+  
ARCTAN( a )

+  		
+  
Arctangent function.

+  

+  
ASC( character )

+  		
+  
ASCII value for character.
+  

+  

+  
CHR$( number )

+  		
+  
Convert ASCII number to
+  character.

+  

+  
CEIL(a)

+  		
+  
Smallest integer not less
+  than a.

+  

+  
COS( a )

+  		
+  
Cosine function.

+  

+  
DATA list 

+  		
+  
List of data.

+  

+  
DIM a ( n
+  )

+  		
+  
Define a dimensioned
+  variable. 

+  

+  
END

+  		
+  
Ends the program

+  

+  
EOL$

+  		
+  
End of line string that is
+  appropriate for the operating system.

+  

+  
ERASE v

+  		
+  
Revert the Basic variable
+  to an undimensioned variable so that it can be used as a scalar or
+  dimensioned with another DIM statement. Applies only to variables that have
+  been dimensioned with a DIM statement.

+  

+  
EXP( a )

+  		
+  
.

+  

+  
FLOOR(a)

+  		
+  
Largest integer not greater
+  than a.

+  

+  
FOR i = n
+  TO m STEP k 

+  
NEXT i 

+  		
+  
“For” loop.

+  

+  
GOSUB line 

+  		
+  
Go to subroutine at line
+  number.

+  

+  
GOTO line 

+  		
+  
Go to line number.

+  

+  
IF ( expr ) THEN statement
+  ELSE statement 

+  		
+  
If, then, else statement
+  (on one line; a “\” may be used to concatenate lines).

+  

+  
INSTR( a$ . b$ )

+  		
+  
The character position of
+  the beginning of string b$ in a$ ; 0 if not found.

+  

+  
LEN( string )

+  		
+  
Number of characters in string.
+  

+  

+  
LOG( a )

+  		
+  
Natural logarithm.

+  

+  
LOG10( a )

+  		
+  
Base 10 logarithm.

+  

+  
LTRIM( a $)

+  		
+  
Trims white space from the
+  beginning of string a$ .

+  

+  
MID$( string, n )

+  
MID$( string, n, m
+  )

+  		
+  
Extract characters from
+  position n to end of string. 

+  
Extract m
+  characters from string starting at position n .

+  

+  
a MOD b 

+  		
+  
Returns remainder of a
+  / b .

+  

+  
ON expr GOTO line1 , line2 , ...

+  
ON expr GOSUB line1 , line2 , ...

+  		
+  
If the value of the
+  expression, rounded to an integer, is N , go to the N th
+  line number in the list. If N is less than one or greater than the
+  number of line numbers listed, execution continues at the next statement
+  after the ON statement.

+  

+  
PAD( a$ , i
+  )

+  		
+  
Pads a$ with
+  spaces to a total of i characters; returns a copy of a$ if
+  the length of a$ is more than i characters.

+  

+  
READ 

+  		
+  
Read from DATA statement.

+  

+  
REM

+  		
+  
At beginning of line, line
+  is a remark with no effect on the calculations.

+  

+  
RESTORE line 

+  		
+  
Set pointer to DATA
+  statement at line for subsequent READ.

+  

+  
RETURN

+  		
+  
Return from subroutine.

+  

+  
RTRIM( a$ )

+  		
+  
Trims white space from the
+  end of string a$ .

+  

+  
SGN( a )

+  		
+  
Sign of a , +1 or
+  -1.

+  

+  
SIN( a )

+  		
+  
Sine function.

+  

+  
SQR( a )

+  		
+  
a 2 .

+  

+  
SQRT( a )

+  		
+  
.

+  

+  
STR$( a )

+  		
+  
Convert number to a string.
+  The string may or may not have an exponential format depending on the value
+  of a.

+  

+  
STR_E$(a,w,d) 

+  		
+  
Converts
+  number (a) to a string with exponential format (for example, “-1.234e-002”).
+  The width of the string is w (or longer if more characters are needed), and
+  the number of decimal places is d. 

+  

+  
STR_F$(a,w,d) 

+  		
+  
Converts
+  number (a) to a string that has no exponent (for example, “-0.01234”). The
+  width of the string is w (or longer if more characters are needed), and the
+  number of decimal places is d. 

+  

+  
TAN( a )

+  		
+  
Tangent function.

+  

+  
TRIM( a$ )

+  		
+  
Trims white space from the
+  beginning and end of string a$ .

+  

+  
VAL( string )

+  		
+  
Convert string to number.

+  

+  
WHILE ( expression
+  )

+  
WEND

+  		
+  
“While” loop.

+  

+
+
 

+
+
+ 
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
+ 
+  
+  
+ 
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+  
+  
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+ 
+  
+  
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+  
+  
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+  
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+  
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+  
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+  
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+  
+  
+  
+ 
+ 
+  
+  
+  
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+ 
+  
+  
+  
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+  
+  
+  
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+  
+  
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+  
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+  
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+  
+  
+  
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+  
+  
+  
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+ 
+  
+  
+  
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+  
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+  
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+  
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+  
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+  
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+  
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+  
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+  
+  
+  
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+  
+  
+  
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+  
+  
+  
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+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+ 
+  
+  
+  
+ 
+

+  
Table 8. Special Basic statements
+  and functions for PHREEQC.

+  

+  
Special PHREEQC 

+  Statement or Function

+  		
+  
Explanation

+  

+  
ACT("HCO3-")

+  		
+  
Activity of an aqueous,
+  exchange, or surface species.

+  

+  
ALK

+  		
+  
Alkalinity of solution,
+  equivalents per kilogram water.

+  

+  
ADD_HEADING

+  		
+  
Append a new heading to the list of -headings defined in
+  USER_PUNCH. The function returns the total number of headings. This function
+  is only helpful when using IPhreeqc.

+  

+  
APHI 

+  		
+  
The
+  A(phi) parameter of the Pitzer formulation of aqueous thermodynamics at the
+  current solution conditions. 

+  

+  
CALC_VALUE("R(D)_OH-")

+  		
+  
Value calculated by Basic
+  function (here, “R(D)_OH-”) defined in CALCULATE_VALUES data
+  block.

+  

+  
CELL_NO

+  		
+  
Cell number in TRANSPORT
+  or ADVECTION calculations; otherwise solution or
+  mix number.

+  

+  
CHANGE_POR(0.21, cell_no)

+  		
+  
Modifies the porosity in a
+  cell, used only in multicomponent diffusion calculations (keyword TRANSPORT
+  ). Here, porosity of cell cell_no is set to 0.21.

+  

+  
CHANGE_SURF("Hfo",
+  0.2, "Sorbedhfo", 0, cell_no)

+  		
+  
Changes the diffusion
+  coefficient of (part of) a surface ( SURFACE ), and renames
+  the surface (if names are different). This function is for modeling
+  transport, deposition, and remobilization of colloids. It is used in
+  conjunction with multicomponent diffusion in a TRANSPORT data
+  block. Here: take a fraction 0.2 of “Hfo” and rename it “Sorbedhfo” with a
+  diffusion coefficient of 0, in cell cell_no. The diffusion coefficient of
+  zero means that “Sorbedhfo” is not transported.

+  

+  
CHARGE_BALANCE

+  		
+  
Charge balance of a
+  solution, equivalents.

+  

+  
CURRENT_A 

+  		
+  
The
+  electrical current through the column, in amperes, when simulating
+  electro-migration in TRANSPORT. 

+  

+  
DEBYE_LENGTH

+  		
+  
The Debye length, typically notated kappa^-1, is related to
+  the decay of the surface potential with distance from the surface. Theory
+  says that the potential at distance d from the surface is equal to
+  psi0*exp(d/DL), where psi0 is the surface potential and DL is the Debye
+  length. The length is inversely related to ionic strength.

+  

+  
DELTA_H_PHASE("Calcite")

+  		
+  
Delta H in KJ/mol. If an analytic expression exists, Delta H is at reaction
+  temperature; otherwise Delta H at 25 C.

+  

+  
DELTA_H_SPECIES("CaHCO3+")

+  		
+  
Delta H in KJ/mol. If an analytic expression exists, Delta H is at reaction
+  temperature, otherwise Delta H at 25 C.

+  

+  
DESCRIPTION

+  		
+  
Description associated with
+  current solution or current mixture.

+  

+  
DIFF_C(“CO3-2”) 

+  		
+  
Diffusion
+  coefficient at 25 C for the specified aqueous species. 

+  

+  
DH_A

+  		
+  
Debye-Hückel
+  A parameter in the activity coefficient equation, (mol/kg) -0.5 .

+  

+  
DH_A0

+  		
+  
Debye-Huckel species-specific ion size parameter.

+  

+  
DH_Av

+  		
+  
Debye-Hückel
+  limiting slope of specific volume vs. ionic strength, (cm 3 /mol) (mol/kg) -0.5 .

+  

+  
DH_B

+  		
+  
Debye-Hückel
+  B parameter in the activity coefficient equation, angstrom -1 (mol/kg) -0.5 .

+  

+  
DH_BDOT("Na+")

+  		
+  
Debye-Huckel species-specific ionic strength coefficient.

+  

+  
DIST

+  		
+  
Distance to midpoint of
+  cell in TRANSPORT calculations, cell number in ADVECTION
+  calculations, “-99” in all other calculations.

+  

+  
EDL("As",
+  "Hfo")

+  		
+  
Moles of element in the
+  diffuse layer of a surface. The number of moles does not include the
+  specifically sorbed species. The surface name should be used, not a surface
+  site name (that is, no underscore). The first argument can have several
+  special values, which return information for the surface: “charge”, surface
+  charge, in equivalents; “sigma”, surface charge density, coulombs per square
+  meter; “psi”, potential, Volts; “water”, mass of water in the diffuse layer,
+  kg.

+  
For CD-MUSIC surfaces,
+  charge, sigma and psi can be requested for the 0, 1 and 2 planes: 

+  EDL("Charge", "Goe") # Charge (eq) at the zero-plane of
+  Goe (Goethite) 

+  EDL("Charge1", "Goe") # Charge (eq) at plane 1 of Goe 

+  EDL("Charge2", "Goe") # Charge (eq) at plane 2 of Goe 

+  and similar for “sigma” and “psi”.

+  

+  
EDL_SPECIES(surf$,
+  count, name$, moles, area, thickness) 

+  		
+  
Returns
+  the total number of moles of species in the diffuse layer. The The arguments
+  to the function are as follows: surf$ is the name of a surface, such as
+  "Hfo", excluding the site type (such as "_s"); count is
+  the number of species in the diffuse layer; name$ is an array of size count
+  that contains the names of aqueous species in the diffuse layer of surface
+  surf$; moles is an array of size count that contains the number of moles of
+  each aqueous species in the diffuse layer of surface surf$; area is the area
+  of the surface in m^2; thickness is the thickness of the diffuse layer in m.
+  The function applies when -donnan or -diffuse_layer is defined in SURFACE
+  calculations. 

+  

+  
EOL$

+  		
+  
End of line character,
+  which is equivalent to “\n” in the C programming language.

+  

+  
EOL_NOTAB$

+  		
+  
Omits the tab that is normally printed after EOL$.

+  

+  
EPS_R

+  		
+  
Relative dielectric
+  constant.

+  

+  
EQUI("Calcite")

+  		
+  
Moles of a phase in the
+  equilibrium-phase assemblage.

+  

+  
EQUI_DELTA("Calcite")

+  		
+  
Moles of a phase in the
+  equilibrium-phase assemblage that reacted during the current calculation.

+  

+  
EQUIV_FRAC("(Hfo_w)2Al+", eq, x$) 

+  		
+  
Equivalent
+  fraction of an exchange or surface species relative to the total number of
+  equivalents of exchange or surface sites. The second argument returns the
+  number of sites per mole of species. The third argument returns the site name
+  (“Hfo_w” in the example). If an exchange or surface species is not found with
+  the given name, the function returns zero; the second argument is zero, and
+  the third argument is an empty string. 

+  

+  
EXISTS( i1 [ ,
+  i2, ... ])

+  		
+  
Determines if a value has
+  been stored with a PUT statement for the list of one or more subscripts.The
+  function equals 1 if a value has been stored and 0 if no value has been
+  stored. Values are stored in global storage with PUT and are accessible by
+  any Basic program. See description of PUT for more details.

+  

+  
F_VISC("H+")

+  		
+  
Returns the fractional contribution of a species to viscosity
+  of the solution when parameters are defined for the species with -viscosity.
+  Actually, it gives the contribution of the species to the B and D terms in
+  the Jones-Dole equation, assuming that the A term is small. The fractional
+  contribution can be negative, for example F_VISC ("K+") is usually
+  less than zero.             

+  

+  
GAMMA("H+")

+  		
+  
Activity coefficient of a
+  species.

+  

+  
GAS("CO2(g)")

+  		
+  
Moles of a gas component in
+  the gas phase.

+  

+  
GAS_P

+  		
+  
Pressure of the GAS_PHASE
+  (atm), either specified for a fixed-pressure gas phase, or calculated for a
+  fixed-volume gas phase. Related functions are PR_P and PRESSURE.

+  

+  
GAS_VM

+  		
+  
Molar volume (L/mol, liter
+  per mole) of the GAS_PHASE (calculated with Peng-Robinson).

+  

+  
GET( i1 [ ,
+  i2, ... ])

+  		
+  
Retrieves the value that is
+  identified by the list of one or more subscripts. The value is zero if PUT
+  has not been used to store a value for the set of subscripts. Values stored
+  in global storage with PUT are accessible by any Basic program. See description
+  of PUT for more details.

+  

+  
GET$(i1[, i2, ... ])

+  		
+  
Retrieves a character value that is identified by the list of
+  one or more subscripts. The value is an empty string if PUT$ has not been
+  used to store a value for the set of subscripts. Values stored in global
+  storage with PUT$ are accessible by any Basic program. See description of
+  PUT$ for more details.

+  

+  
GET_POR(10)

+  		
+  
Porosity in a cell (here,
+  cell 10), used in conjunction with Basic function CHANGE_POR in
+  multicomponent diffusion.

+  

+  
GFW("CaCO3")

+  		
+  
Returns the gram formula
+  weight of the specified formula.

+  

+  
GRAPH_X tot("Ca")
+  * 40.08e3

+  		
+  
Used in USER_GRAPH data
+  block to define the X values for points. Here, Ca in mg/L is the X value for
+  points of the chart. See the description of the USER_GRAPH keyword
+  for more details.

+  

+  
GRAPH_Y tot("F") * 19e3

+  		
+  
Used in USER_GRAPH data
+  block to define the Y values for points plotted on the primary Y axis. Here,
+  F in mg/L is the Y value for points. See the description of the USER_GRAPH
+  keyword for more details.

+  

+  
GRAPH_SY-la("H+")

+  		
+  
Used in USER_GRAPH data
+  block to define the Y values for points plotted on the secondary Y axis.
+  Here, pH is the Y value for points plotted on the secondary Y axis. See the
+  description of the USER_GRAPH keyword for more details.

+  

+  
ISO("[18O]"), ISO("R(D)_H3O+")

+  		
+  
Isotopic composition in the
+  input units (for example, permil) for an isotope (here, [18O]) or an isotope
+  ratio defined in ISOTOPE_RATIOS (here, “R(D)_H3O+”).

+  

+  
ISO_UNIT("[18O]"),
+  ISO_UNIT("R(D)_H3O+")

+  		
+  
String value for the input
+  units (for example, “permil”) for an isotope or an isotope ratio defined in ISOTOPE_RATIOS
+  .

+  

+  
ITERATIONS

+  		
+  
Total number of iterations for the calculation.

+  

+  
KAPPA

+  		
+  
Compressibility of pure
+  water at current pressure and temperature.

+  

+  
KIN("CH2O")

+  		
+  
Moles of a kinetic
+  reactant.

+  

+  
KIN_DELTA("CH2O")

+  		
+  
Moles of a kinetic reactant
+  that reacted during the current calculation.

+  

+  
KIN_TIME 

+  		
+  
Time
+  interval in seconds of the last kinetic integration.
+  KIN_DELTA("CH2O")/KIN_TIME will give the average rate over the time
+  interval for reaction CH2O. 

+  

+  
KINETICS_FORMULA$("Albite",
+  count, elt$, coef) 

+  		
+  
KINETICS_FORMULA$
+  returns a string that contains the first argument of the argument list if the
+  kinetic reaction defined by the first argument is found, or a blank string if
+  not. In addition, values are returned for count, elt$, and coef. Count is the
+  dimension of the elt$ and coef arrays. Elt$ is a character array with the
+  name of each element in the chemical formula defined for the kinetic
+  reaction. Coef is a numeric array containing the number of atoms of each
+  element in the kinetic reaction formula, in the order defined by elt$, which
+  is alphabetical by element. 

+  

+  
LA("HCO3-")

+  		
+  
Log10 of activity of an
+  aqueous, exchange, or surface species.

+  

+  
LG("H+")

+  		
+  
Log10 of the activity
+  coefficient for an aqueous species.

+  

+  
LIST_S_S("Carbonate_s_s",
+  count, comp$, moles)

+  		
+  
Returns the sum of the
+  moles of components in a solid solution and the composition of the solid
+  solution. The first argument is an input value specifying the name of the
+  solid solution. Count is an output variable containing the number of
+  components in the solid solution. Comp$ is an output character array
+  containing the names of each component in the solid solution. Moles is an
+  output numeric array containing the number of moles of each component, in the
+  order defined by Comp$. Arrays are in sort order by number of moles.

+  

+  
LK_NAMED("Log_alpha_D_OH-/H2O(l)")

+  		
+  
The value calculated by a
+  named expression defined in the MIX_EQUILIBRIUM_PHASES data
+  block.

+  

+  
LK_PHASE("Calcite")

+  		
+  
Log10 of the equilibrium
+  constant for a phase defined in the PHASES data block.

+  

+  
LK_SPECIES("HCO3-")

+  		
+  
Log10 of the equilibrium
+  constant for an aqueous, exchange, or surface species.

+  

+  
LM("HCO3-")

+  		
+  
Log10 of molality of an
+  aqueous, exchange, or surface species.

+  

+  
M

+  		
+  
Current moles of the
+  kinetic reactant for which the rate is being calculated (see KINETICS
+  ).

+  

+  
M0

+  		
+  
Initial moles of the
+  kinetic reactant for which the rate is being calculated (see KINETICS
+  ).

+  

+  
MCD_JCONC("Cl-")

+  		
+  
MCD_JCONC returns the flux for an aqueous species calculated
+  by the first term of equation 10. The function ignores interlayer diffusion
+  and only applies to multicomponent diffusion.

+  

+  
MCD_JTOT("Cl-")

+  		
+  
MCD_JTOT returns the flux for an aqueous species as calculated
+  by equation 10 in the description of the TRANSPORT keyword in the
+  PHREEQC 3 manual. The function ignores interlayer diffusion and only applies
+  to multicomponent diffusion.

+  

+  
MEANG(“MgCl2”)

+  		
+  
Calculates the mean activity coefficient for a salt listed in
+  a MEAN_GAMMAS data block.

+  

+  
MISC1("Ca(x)Sr(1-x)SO4")

+  		
+  
Mole fraction of component
+  2 at the beginning of the miscibility gap, returns 1.0 if there is no
+  miscibility gap (see SOLID_SOLUTIONS ).

+  

+  
MISC2("Ca(x)Sr(1-x)SO4")

+  		
+  
Mole fraction of component
+  2 at the end of the miscibility gap, returns 1.0 if there is no miscibility
+  gap (see SOLID_SOLUTIONS ).

+  

+  
MOL("HCO3-")

+  		
+  
Molality of an aqueous,
+  exchange, or surface species.

+  

+  
MU

+  		
+  
Ionic strength of the
+  solution.

+  

+  
NO_NEWLINE$

+  		
+  
Omits the new line normally written after printing a
+  USER_PUNCH block. This function can be used to completely eliminate a line
+  for a cell (assuming no SELECTED_OUTPUT fields are defined.

+  

+  
OSMOTIC

+  		
+  
Osmotic coefficient if
+  using the Pitzer or SIT aqueous model, otherwise 0.0, unitless.

+  

+  
PARM( i )

+  		
+  
The ith item in the
+  parameter array defined in KINETICS data block.

+  

+  
PERCENT_ERROR

+  		
+  
Percent charge-balance
+  error [100(cations-|anions|)/(cations + |anions|)], unitless.

+  

+  
PHASE_FORMULA $ ("Dolomite
+  ") 

+  		
+  
With a single argument,
+  PHASE_FORMULA$ returns a string that contains the chemical formula for the
+  phase; in this example, “CaMg(CO3)2”.

+  

+  
PHASE_FORMULA $ ("Dolomite", count
+  , elt$ , coef) 

+  		
+  
With four arguments,
+  PHASE_FORMULA$ returns a string that contains the chemical formula for the
+  phase, and, in addition, returns values for count , elt$ , coef.
+  Count is the dimension of the elt$ and coef arrays. Elt$
+  is a character array with the name of each element in the chemical
+  formula for the phase. Coef is a numeric array containing the number
+  of atoms of each element in the phase formula, in the order defined by elt$,
+  which is alphabetical by element. 

+  

+  
PHASE_VM("Calcite") 

+  		
+  
Returns
+  the molar volume for a mineral (cm 3
+  /mol). The molar volume is defined for the
+  mineral in PHASES with the -vm option. Use the Basic function GAS_VM for gas
+  components. 

+  

+  
PLOT_XY tot("Ca")
+  * 40.08e3, tot("F") * 19e3, color = Blue, symbol = Circle,
+  symbol_size = 6, y-axis = 1, line_width = 0

+  		
+  
Used in USER_GRAPH data
+  block to define the points to chart; here, Ca in mg/L is the X value for
+  points, F in mg/L is the Y value for points, the symbols are blue circles,
+  the points are plotted relative to the Y axis, and no line connects the
+  points. See the description of the USER_GRAPH keyword for
+  more details.

+  

+  
POT_V 

+  		
+  
Potential
+  in a cell, in Volts. 

+  

+  
PRINT

+  		
+  
Write to output file.

+  

+  
PR_P("CO2(g)")

+  		
+  
Pressure (atm) of a gas
+  component in a Peng-Robinson GAS_PHASE.

+  

+  
PR_PHI("CO2(g)")

+  		
+  
Fugacity coefficient of a
+  gas component in a Peng-Robinson GAS_PHASE.

+  

+  
PRESSURE

+  		
+  
Current pressure applied to
+  the solution (atm). PRESSURE is a specified value except for fixed-volume
+  GAS_PHASE calculations.

+  

+  
PUNCH

+  		
+  
Write to selected-output
+  file.

+  

+  
PUT( x , i1
+  [ , i2, ... ])

+  		
+  
Saves value of x
+  in global storage that is identified by a sequence of one or more subscripts.
+  Value of x can be retrieved with GET( i1[, i2, ...
+  ]) and a set of subscripts can be tested to determine if a value has been
+  stored with EXISTS( i1 [ , i2, ... ]). PUT may be used in CALCULATE_VALUES
+  , RATES
+  , USER_GRAPH , USER_PRINT , or USER_PUNCH
+  Basic programs to store a value. The value may be retrieved by any of
+  these Basic programs. The value persists until overwritten by using a PUT
+  statement with the same set of subscripts, or until the end of the run. For a
+  KINETICS data block, the Basic programs for the rate
+  expressions are evaluated in the order in which they are defined in the input
+  file. Use of PUT and GET in parallel processing environments may be
+  unreliable.

+  

+  
PUT$(x$, i1
+  [, i2, ... ])

+  		
+  
Saves character string x$ in
+  global storage that is identified by a sequence of one or more subscripts.
+  The value of x$ can be retrieved with GET$( i1[, i2, ... ]). PUT$ may be used in CALCULATE_VALUES , RATES , USER_GRAPH
+  , USER_PRINT , or USER_PUNCH Basic
+  programs to store a string value. The value may be retrieved by any of these
+  Basic programs. The value persists until overwritten by using a PUT$
+  statement with the same set of subscripts, or until the end of the run. For a
+  KINETICS data block, the Basic programs for the rate
+  expressions are evaluated in the order in which they are defined in the input
+  file. Use of PUT$ and GET$ in parallel processing environments may be
+  unreliable.

+  

+  
QBRN

+  		
+  
The Born parameter for
+  calculating the temperature dependence of the specific volume of an aqueous
+  species at infinite dilution. This is the pressure derivative of the relative
+  dielectric constant of water multiplied by 41.84 bar cm 3 /cal
+  (bar cubic centimeter per calorie): , cm 3 /mol

+  

+  
RATE_HERMANSKA(“Albite”)

+  		
+  
Calculates the rate for a mineral listed in a
+  RATE_PARAMETERS_HERMANSKA based on the report by Hermanska, Voigt, Marieni,
+  Declercq, and Oelkers (2023). The rate does not include any surface area or
+  affinity factors. 

+  

+  
RATE_PK(“Albite”)

+  		
+  
Calculates the rate for a mineral listed in a
+  RATE_PARAMETERS_PK based on the report by Palandri and Kharaka (2004). The
+  rate does not include any surface area or affinity factors. 

+  		
+  
 

+  

+  
RATE_SVD(“Albite”)

+  		
+  
Calculates the rate for a mineral listed in a
+  RATE_PARAMETERS_SVD based on the report by Sverdrup, Oelkers, Lampa,
+  Belyazid, Kurz, and Akselsson (2019). The rate does not include any surface
+  area or affinity factors. 

+  		
+  
 

+  

+  
RHO

+  		
+  
Density of solution,
+  kilograms per liter. 

+  

+  
RHO_0 

+  		
+  
Density
+  of pure water at the current temperature and pressure, kilograms per liter. 

+  

+  
RXN

+  		
+  
Moles of reaction as
+  defined in -steps in REACTION data block
+  for a batch-reaction calculation; otherwise zero.

+  

+  
SAVE 

+  		
+  
Moles of kinetic reactant
+  for a time step in a rates function or the value returned from a CALCULATE_VALUES
+  function. 

+  

+  
SC

+  		
+  
Specific conductance,
+  microsiemens per centimeter. 

+  

+  
SETDIFF_C("CO3-2", 1.18e-9, 1)

+  		
+  
Sets -dw for a species (see SOLUTION_SPECIES), returns calculated
+  diffusion coefficient at reaction temperature. The third argument is a_v_dif,
+  the final parameter in the definition of -viscosity in SOLUTION_SPECIES.

+  

+  
SI("Calcite")

+  		
+  
Saturation index of a
+  phase, log 10 of the ion activity product divided by equilibrium
+  constant. For gases, this value is
+  equal to log10(fugacity). For ideal gases, fugacity equals partial pressure.
+  For Peng-Robinson gases, the Basic functions PR_P and PR_PHI can be used to
+  obtain the gas partial pressure and the fugacity coefficient. 

+  

+  
SIM_NO

+  		
+  
Simulation number, equals
+  one more than the number of END statements before current
+  simulation.

+  

+  
SIM_TIME

+  		
+  
Time from the beginning of
+  a kinetic batch-reaction or transport calculation, in seconds.

+  

+  
SOLN_VOL

+  		
+  
Volume of the solution, in
+  liters.

+  

+  
SPECIES_FORMULA$("AlOH4-",
+  count, elt$, coef) 

+  		
+  
SPECIES_FORMULA$
+  returns a string that contains the type of the species--“aq”, “ex”, “surf”,
+  or “none” if the species name is not found. In addition, values are returned
+  for count, elt$, and coef. Count is the dimension of the elt$ and coef
+  arrays. Elt$ is a character array with the name of each element in the
+  chemical formula for the species plus an entry for “charge” (the charge
+  number of the species). Coef is a numeric array containing the number of
+  atoms of each element in the species formula, in the order defined by elt$,
+  which is alphabetical by element. 

+  

+  
SR("Calcite")

+  		
+  
Saturation ratio of a
+  phase, , ion activity product divided by equilibrium constant. For gases, SR returns the fugacity of the gas (P*phi/1 atm). 

+  

+  
STEP_NO

+  		
+  
Step number in
+  batch-reaction calculations, or shift number in ADVECTION and
+  TRANSPORT calculations.

+  

+  
SUM_GAS("template",
+  "element")

+  		
+  
Sums number of moles of the
+  element in gases that match the template. The template selects a set of
+  gases. For example, a template of “{C,[13C],[14C]}{O,[18O]}2” selects all the
+  isotopic variants of CO2(g). Multiple elements at a stoichiometric position are
+  separated by commas within braces; an asterisk (*) in the template matches
+  any element. The number of moles of “element” is calculated by summing the
+  stoichiometric coefficient of the element times the moles of the gas for all
+  selected gases. 

+  

+  
SUM_SPECIES("template",
+  "element")

+  		
+  
Sums number of moles of the
+  element in aqueous, exchange, and surface species that match the template.
+  The template selects a set of species. For example, a template of “*HCO3*”
+  selects all bicarbonate species. Multiple elements at a stoichiometric position
+  are separated by commas within braces; an asterisk (*) in the template
+  matches any element. The number of moles of “element” is calculated by
+  summing the stoichiometric coefficient of the element times the moles of the
+  species for all selected species.

+  

+  
SUM_S_S("s_s_name",
+  "element")

+  		
+  
Sums number of moles of the
+  element in the specified solid solution.

+  

+  
SURF("element",
+  "surface")

+  		
+  
Number of moles of the
+  element sorbed on the surface. The second argument should be the surface
+  name, not the surface-site name (that is, no underscore). A redox state may
+  be specified; for example, “As” or “As(5)” is permitted.

+  

+  
SYS("element")

+  		
+  
With a single argument, SYS
+  calculates the number of moles of the element in all phases (solution,
+  equilibrium phases, surfaces, exchangers, solid solutions, and gas phase) in
+  the reaction calculation. 

+  

+  
SYS("element", count
+  , name$ , type$ , moles[, sort_order] )

+  		
+  
With five arguments, SYS
+  returns the number of moles of the element in all phases in the reaction
+  calculation (solution, equilibrium phases, surfaces, exchangers, solid
+  solutions, and gas phase), and, in addition, returns values for count_species
+  , name$ , type$ , moles. Count is the dimension of
+  the name$ , type$
+  , and moles arrays. Name$ is a character array with the
+  name of each species that contains the element. Type$ , is a character array with the type
+  of the phase of each species: “aq”, “equi”, “surf”, “ex”, “s_s”, “gas”, or
+  “diff”; where aq is aqueous, equi is equilibrium phase, surf is surface, ex
+  is exchange, s_s is solid solution, gas is gas phase, and diff is surface
+  diffuse layer. Moles is the number of moles of the element in the
+  species (stoichiometry of element times moles of species). The sum of all
+  items in the moles array is equal to the return value of the SYS
+  function.  

+  
 

+  
Sort_order is an optional 6th argument to SYS that controls
+  the sort order of the output. If the argument is absent or equal to 0, the
+  sort order of species is from highest to lowest based on the 5th field. If
+  the 6th argument is a nonzero integer, then the sort order is alphabetically
+  based on the 3rd field. 

+  
 

+  
The five-argument form of
+  SYS accepts the following arguments in place of “element”: 

+  

+  
 

+  		
+  
“ elements
+  ” returns the total number of moles of elements solution, exchangers, and
+  surfaces in the calculation, other than H and O. Count is number of
+  elements, valence states, exchangers, and surfaces. Name$ contains
+  the element name. Type$ contains the type for each array item: “dis”
+  for dissolved, “ex” for exchange, and “surf” for surface. Moles
+  contains the number of moles of the element in each type of phase
+  (stoichiometry of element times moles of species).

+  

+  
 

+  		
+  
“ phases ”
+  returns the maximum saturation index of all pure phases appropriate for the
+  calculation. Count is number of pure phases. Name$ contains
+  the phase names as defined in the PHASES data block. Type$
+  is “phase”. Moles contains the saturation index for the phases.

+  

+  
 

+  		
+  
“ aq ”
+  returns the sum of moles of all aqueous species in the calculation. Count
+  is number of aqueous species. Name$ contains the aqueous species
+  names. Type$ is “aq”. Moles contains the moles of species.

+  

+  
 

+  		
+  
“equi”
+  returns the sum of moles of all equilibrium phases in the calculation. Count
+  is number of equilibrium phases. Name$ contains the equilibrium phase names.
+  Type$ is “equi”. Moles contains the moles of each equilibrium phase. 

+  

+  
 

+  		
+  
“ ex ”
+  returns the sum of moles of all exchange species in the calculation. Count
+  is number of exchange species. Name$ contains the exchange species
+  names. Type$ is “ex”. Moles contains the moles of species.

+  

+  
 

+  		
+  
“kin”
+  returns the sum of moles of all kinetic reactants in the calculation. Count
+  is number of kinetic reactants. Name$ contains the kinetic reactant names.
+  Type$ is “kin”. Moles contains the moles of each kinetic reactant. The
+  chemical formula used in the kinetic reaction can be determined by using a
+  reaction name from Name$ as the first argument of the KINETICS_FORMULA$ Basic
+  function. 

+  

+  
 

+  		
+  
“ surf ”
+  returns the sum of moles of all surface species in the calculation. Count
+  is number of surface species. Name$ contains the surface species
+  names. Type$ is “surf”. Moles contains the moles of
+  species.

+  

+  
 

+  		
+  
“ s_s ”
+  returns sum of moles of all solid-solution components in the calculation. Count
+  is number of solid-solution components. Name$ contains the names of
+  the solid-solution components. Type$ is “s_s”. Moles
+  contains the moles of components.

+  

+  
 

+  		
+  
“ gas ”
+  returns sum of moles of all gas components in the calculation. Count
+  is number of gas components. Name$ contains names of the gas
+  components. Type$ is “gas”. Moles contains the moles of gas
+  components

+  

+  
S_S("Magnesite")

+  		
+  
Current moles of a
+  solid-solution component.

+  

+  
TC

+  		
+  
Temperature in Celsius.

+  

+  
TK

+  		
+  
Temperature in Kelvin.

+  

+  
TIME

+  		
+  
Time interval for which
+  moles of reaction are calculated in rate programs, automatically set in the
+  time-step algorithm of the numerical integration method, in seconds.

+  

+  
TITLE 

+  		
+  
Returns
+  string value of the last TITLE keyword definition (with tabs removed). 

+  

+  
TOT("Fe(2)")

+  		
+  
Total molality of element
+  or element redox state. TOT(“water”) is total mass of water, in kilograms.

+  

+  
TOTAL_TIME

+  		
+  
Cumulative time (seconds)
+  including all advective (for which -time_step is defined)
+  and advective-dispersive transport simulations from the beginning of the run
+  or from last -initial_time identifier. 

+  

+  
TOTMOLE("Ca")

+  		
+  
Moles of an element or
+  element valence state in solution. TOTMOLE has two special values for the
+  argument: “water”, moles of water in solution; and “charge”, equivalents of
+  charge imbalance in solutions (same as Basic function CHARGE_BALANCE). Note
+  the Basic function TOT returns moles per kilogram water, whereas TOTMOLE
+  returns moles.

+  

+  
T_SC("Cl-") 

+  		
+  
The
+  transport- or transference-number of the ion, equal to the fraction of the
+  specific conductance contributed by the species (unitless). 

+  

+  
VISCOS 

+  		
+  
Viscosity
+  of the solution at the current conditions (milliPascal-second). However,
+  parameters -viscosity in the definitions of SOLUTION_SPECIES have not been
+  defined; currently the function will be set equal to the viscosity of pure
+  water at the given conditions (same as VISCOS_0). 

+  

+  
VISCOS_0 

+  		
+  
Viscosity
+  of pure water at the current conditions (milliPascal-second). 

+  

+  
VM("Na+")

+  		
+  
Returns the specific volume
+  (cm 3 /mol) of a SOLUTION_SPECIES, relative to VM(“H+”) = 0, a
+  function of temperature, pressure, and ionic strength.

+  

+
+

+
+

+
+

+
+
|
+Next || Previous ||
+Top | 

+
+

+
+
+
+
diff --git a/HTMLversion/HTML/phreeqc3.htm b/HTMLversion/HTML/phreeqc3.htm
index d838e621c..b3e5db2b5 100644
--- a/HTMLversion/HTML/phreeqc3.htm
+++ b/HTMLversion/HTML/phreeqc3.htm
@@ -2911,8 +2911,8 @@
 
 
MEAN_GAMMAS

+mso-fareast-theme-font:minor-fareast;color:#218921'>MEAN_GAMMAS

 
 
RATE_PARAMETERS_HERMANSKA

+mso-fareast-theme-font:minor-fareast;color:#218921'>RATE_PARAMETERS_HERMANSKA

 
 
RATE_PARAMETERS_PK

+mso-fareast-theme-font:minor-fareast;color:#218921'>RATE_PARAMETERS_PK

 
 
RATE_PARAMETERS_SVD

+mso-fareast-theme-font:minor-fareast;color:#218921'>RATE_PARAMETERS_SVD

 
 
RATE_PARAMETERS_HERMANSKARATE_PARAMETERS_HERMANSKA

+"Times New Roman";color:#218921'>

This keyword data block is +mso-fareast-theme-font:minor-fareast;color:#218921'>This keyword data block is used to define rate parameters in the style of Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023). The +color:#218921'>Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023). The parameters can be used by the Basic function RATE_HERMANSKA to calculate kinetic rates for any mineral in the data block. It is expected that the function RATE_HERMANSKA will be used in rate definitions in the RATES @@ -2652,17 +2652,17 @@ margin-left:0in;text-align:center;vertical-align:baseline'>Example data block +"Times New Roman";color:#218921'>Example data block 

Line 0:  RATE_PARAMETER_HERMANSKA
Line 0:  RATE_PARAMETER_HERMANSKA
Line 1:  Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 Line 1:  Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48  0  0  0 0
 
+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'> 
@@ -2670,95 +2670,95 @@ margin-left:0in;text-align:center;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; vertical-align:baseline'>Explanation +mso-fareast-font-family:"Times New Roman";color:#218921'>Explanation

Line 0: RATE_PARAMETERS_HERMANSKA

+color:#218921'>Line 0: RATE_PARAMETERS_HERMANSKA

RATE_PARAMETERS_HERMANSKARATE_PARAMETERS_HERMANSKA is the keyword for the data block.

+color:#218921'> is the keyword for the data block.

Line 1: Mineral name, Acid_log_K , Aa, +color:#218921'>Line 1: Mineral name, Acid_log_K , Aa, Eaa, n(H+), Neutral_log_K, Ab, Eab, Base_log_K, Ac, Eac, n(OH-)

Mineral name –Name of the mineral for which rates can be +color:#218921'>Mineral name –Name of the mineral for which rates can be calculated.

Acid_log_K –Nonzero indicates parameters for acid rate will be +color:#218921'>Acid_log_K –Nonzero indicates parameters for acid rate will be used.

Aa—Rate constant for acid +mso-fareast-theme-font:minor-fareast;color:#218921'>Aa—Rate constant for acid rate.

Eaa—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>Eaa—Activation energy for the acid reaction.

n(H+)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(H+)—Exponent of activity of H+ in the acid rate equation.

Neutral_log_K— Nonzero +mso-fareast-theme-font:minor-fareast;color:#218921'>Neutral_log_K— Nonzero indicates parameters for the neutral rate will be used.

Ab—Rate constant for +mso-fareast-theme-font:minor-fareast;color:#218921'>Ab—Rate constant for neutral rate.

Eab—Activation energy for +mso-fareast-theme-font:minor-fareast;color:#218921'>Eab—Activation energy for the neutral reaction.

Base_log_K—Nonzero +mso-fareast-theme-font:minor-fareast;color:#218921'>Base_log_K—Nonzero indicates parameters for the base rate will be used.

Ac—Rate constant for base +mso-fareast-theme-font:minor-fareast;color:#218921'>Ac—Rate constant for base rate.

Eac—Activation energy for +mso-fareast-theme-font:minor-fareast;color:#218921'>Eac—Activation energy for the base reaction.

n(OH-)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(OH-)—Exponent of activity of OH- in the base rate equation.

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

@@ -2770,7 +2770,7 @@ name="50593793_pgfId-255814">Notes +"Times New Roman";color:#218921'>Notes diff --git a/HTMLversion/HTML/rate-parameters_pk.htm b/HTMLversion/HTML/rate-parameters_pk.htm index 9b6d3d77b..c44469662 100644 --- a/HTMLversion/HTML/rate-parameters_pk.htm +++ b/HTMLversion/HTML/rate-parameters_pk.htm @@ -2627,13 +2627,13 @@

RATE_PARAMETERS_PKRATE_PARAMETERS_PK

+"Times New Roman";color:#218921'>

This keyword data block is +mso-fareast-theme-font:minor-fareast;color:#218921'>This keyword data block is used to define rate parameters in the style of Palandri and Kharaka (2004). The parameters can be used by the Basic function RATE_PK to calculate kinetic rates for any mineral in the data block. It is expected that the function RATE_PK @@ -2647,21 +2647,21 @@ margin-left:0in;text-align:center;vertical-align:baseline'>Example data block +"Times New Roman";color:#218921'>Example data block 

Line 0:  RATE_PARAMETER_PK
Line 0:  RATE_PARAMETER_PK
Line 1:  Quartz  -30   0    0  -13.4 90.9 -30   0    0
Line 1:  Quartz  -30   0    0  -13.4 90.9 -30   0    0
Line 2:  Calcite -0.3  14.4 1  -5.81 23.5 -3.48 35.4 1 33
Line 2:  Calcite -0.3  14.4 1  -5.81 23.5 -3.48 35.4 1 33
Line 3:  Pyrite  -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35
Line 3:  Pyrite  -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35
 
+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'> 
@@ -2669,202 +2669,202 @@ margin-left:0in;text-align:center;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; vertical-align:baseline'>Explanation +mso-fareast-font-family:"Times New Roman";color:#218921'>Explanation

Line 0: RATE_PARAMETERS_PK

+color:#218921'>Line 0: RATE_PARAMETERS_PK

RATE_PARAMETERS_PK is the +color:#218921'>RATE_PARAMETERS_PK is the keyword for the data block.

Line 1: Mineral name, Acid_log_K , E, n(H+), Neutral_log_K, E, +color:#218921'>Line 1: Mineral name, Acid_log_K , E, n(H+), Neutral_log_K, E, Base_log_K, E, n(OH-)

Mineral name –Name of the mineral for which rates can be +color:#218921'>Mineral name –Name of the mineral for which rates can be calculated.

Acid_log_K –Log of acid rate parameter.

+color:#218921'>Acid_log_K –Log of acid rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the acid reaction.

n(H+)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(H+)—Exponent of activity of H+ in the acid rate equation.

Neutral_log_K—Log of +mso-fareast-theme-font:minor-fareast;color:#218921'>Neutral_log_K—Log of neutral rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the neutral reaction.

Base_log_K—Log of base rate +mso-fareast-theme-font:minor-fareast;color:#218921'>Base_log_K—Log of base rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the base reaction.

n(OH-)—Exponent used in the +mso-fareast-theme-font:minor-fareast;color:#218921'>n(OH-)—Exponent used in the base reaction.

Line 2: Mineral name, +mso-fareast-theme-font:minor-fareast;color:#218921'>Line 2: Mineral name, Acid_log_K , E, n(H+), Neutral_log_K, E, PCO2_log_K, E, n(PCO2), 33

Mineral name –Name of the +mso-fareast-theme-font:minor-fareast;color:#218921'>Mineral name –Name of the mineral for which rates can be calculated.

Acid_log_K –Log of acid +mso-fareast-theme-font:minor-fareast;color:#218921'>Acid_log_K –Log of acid rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the acid reaction.

n(H+)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(H+)—Exponent of activity of H+ in the acid rate equation.

Neutral_log_K—Log of +mso-fareast-theme-font:minor-fareast;color:#218921'>Neutral_log_K—Log of neutral rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the neutral reaction.

PCO2_log_K—Log of CO2 rate +mso-fareast-theme-font:minor-fareast;color:#218921'>PCO2_log_K—Log of CO2 rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the CO2 reaction.

n(PCO2)—Exponent used in +mso-fareast-theme-font:minor-fareast;color:#218921'>n(PCO2)—Exponent used in the CO2 rate equation.

33—Identifier that the +mso-fareast-theme-font:minor-fareast;color:#218921'>33—Identifier that the equation related to table 33 in Palandri and Kharaka (2004) is to be used in the rate calculation.

Line 3: Mineral name, +mso-fareast-theme-font:minor-fareast;color:#218921'>Line 3: Mineral name, Acid/Fe+3_log_K , E, n(H+), n(Fe+3), Neutral/O2_log_K, E, n(O2), Base_log_K, E, n(OH-), 35

Mineral name –Name of the +mso-fareast-theme-font:minor-fareast;color:#218921'>Mineral name –Name of the mineral for which rates can be calculated.

Acid/Fe+3_log_K –Log of +mso-fareast-theme-font:minor-fareast;color:#218921'>Acid/Fe+3_log_K –Log of acid rate parameter including Fe+3.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the acid plus Fe+3 reaction.

n(H+)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(H+)—Exponent of activity of H+ in the acid rate equation.

n(Fe+3)—Exponent of +mso-fareast-theme-font:minor-fareast;color:#218921'>n(Fe+3)—Exponent of activity of Fe+3 in the acid rate equation.

Neutral/O2_log_K—Log of +mso-fareast-theme-font:minor-fareast;color:#218921'>Neutral/O2_log_K—Log of neutral rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the neutral reaction.

n(O2)—Exponent of O2 in +mso-fareast-theme-font:minor-fareast;color:#218921'>n(O2)—Exponent of O2 in neutral rate reaction.

Base_log_K—Log of base rate +mso-fareast-theme-font:minor-fareast;color:#218921'>Base_log_K—Log of base rate parameter.

E—Activation energy for the +mso-fareast-theme-font:minor-fareast;color:#218921'>E—Activation energy for the base reaction.

n(OH-)—Exponent used in the +mso-fareast-theme-font:minor-fareast;color:#218921'>n(OH-)—Exponent used in the base rate equation.

35—Identifier that the +mso-fareast-theme-font:minor-fareast;color:#218921'>35—Identifier that the equation related to table 35 in Palandri and Kharaka (2004) is to be used in the rate calculation.

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

@@ -2876,12 +2876,12 @@ name="50593793_pgfId-255814">Notes +"Times New Roman";color:#218921'>Notes

Line 1 applies to all tables of minerals parameter in Palandri +color:#218921'>Line 1 applies to all tables of minerals parameter in Palandri and Kharaka (2004) except Table 33 and Table 35. Table 33 includes terms related to CO2, and Table 35 includes terms related to Fe+3 and O2.

diff --git a/HTMLversion/HTML/rate-parameters_svd.htm b/HTMLversion/HTML/rate-parameters_svd.htm index ca6f112a9..6b325d56f 100644 --- a/HTMLversion/HTML/rate-parameters_svd.htm +++ b/HTMLversion/HTML/rate-parameters_svd.htm @@ -2626,16 +2626,16 @@

RATE_PARAMETERS_SVDRATE_PARAMETERS_SVD

+"Times New Roman";color:#218921'>

This keyword data block is +mso-fareast-theme-font:minor-fareast;color:#218921'>This keyword data block is used to define rate parameters in the style of Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). +color:#218921'>Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). The parameters can be used by the Basic function RATE_SVD to calculate kinetic rates for any mineral in the data block. It is expected that the function RATE_SVD will be used in rate definitions in the RATES data block. @@ -2648,30 +2648,30 @@ margin-left:0in;text-align:center;vertical-align:baseline'>Example data block +"Times New Roman";color:#218921'>Example data block 

Line 0:  RATE_PARAMETER_SVD
Line 0:  RATE_PARAMETER_SVD
Line 1:  Albite 3350 2500 1680 1200 3100 \
Line 1:  Albite 3350 2500 1680 1200 3100 \
         14.6 0.5 0.4 0.4 0.4 0.5 \  
         14.6 0.5 0.4 0.4 0.4 0.5 \  
         16.8 0.15 4 0.15 200 3 900 \   
         16.05 0.6 \
         14.7 0.5 5 \   
         15.4 0.3 0.1 12 0.5 5 3 900
 
+"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'> 
@@ -2679,31 +2679,31 @@ margin-left:0in;text-align:center;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; vertical-align:baseline'>Explanation +mso-fareast-font-family:"Times New Roman";color:#218921'>Explanation

Line 0: RATE_PARAMETERS_SVD

+color:#218921'>Line 0: RATE_PARAMETERS_SVD

RATE_PARAMETERS_SVDRATE_PARAMETERS_SVD is the keyword for the data block.

+color:#218921'> is the keyword for the data block.

Line 1: Mineral name, H+Line 1: Mineral name, H+     H2O    CO2    Org_acids  OH- \

         pkH    nH     yAl    CAl    @@ -2711,10 +2711,10 @@

         pkH2O  +color:#218921;mso-ansi-language:ES'>pkH2O  yAl    CAl    xBC    CBC    zSi         pkCO2  nCO2  \

         pkOrg  nOrg   COrg  \

         pkOH-  wOH-   yAl    CAl    @@ -2746,79 +2746,79 @@

         Mineral +"Times New Roman";mso-fareast-theme-font:minor-fareast;color:#218921'>Mineral name –Name of the mineral for which rates can be calculated.

         Activation energies

Acid_log_K –Nonzero indicates parameters for acid rate will be +color:#218921'>Acid_log_K –Nonzero indicates parameters for acid rate will be used.

Aa—Rate constant for acid +mso-fareast-theme-font:minor-fareast;color:#218921'>Aa—Rate constant for acid rate.

Eaa—Activation energy for +mso-fareast-theme-font:minor-fareast;color:#218921'>Eaa—Activation energy for the acid reaction.

n(H+)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(H+)—Exponent of activity of H+ in the acid rate equation.

Neutral_log_K— Nonzero +mso-fareast-theme-font:minor-fareast;color:#218921'>Neutral_log_K— Nonzero indicates parameters for the neutral rate will be used.

Ab—Rate constant for +mso-fareast-theme-font:minor-fareast;color:#218921'>Ab—Rate constant for neutral rate.

Eab—Activation energy for +mso-fareast-theme-font:minor-fareast;color:#218921'>Eab—Activation energy for the neutral reaction.

Base_log_K—Nonzero +mso-fareast-theme-font:minor-fareast;color:#218921'>Base_log_K—Nonzero indicates parameters for the base rate will be used.

Ac—Rate constant for base +mso-fareast-theme-font:minor-fareast;color:#218921'>Ac—Rate constant for base rate.

Eac—Activation energy for +mso-fareast-theme-font:minor-fareast;color:#218921'>Eac—Activation energy for the base reaction.

n(OH-)—Exponent of activity +mso-fareast-theme-font:minor-fareast;color:#218921'>n(OH-)—Exponent of activity of OH- in the base rate equation.

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

 

+mso-fareast-theme-font:minor-fareast;color:#218921'> 

@@ -2830,12 +2830,12 @@ name="50593793_pgfId-255814">Notes +"Times New Roman";color:#218921'>Notes

See See Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) +color:#218921'>Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) for the meaning of the parameters and the complete definition of the rate equation.