From 157c9f3eb91203cafc99c6a97707d5f168789e00 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 17 Jun 2024 15:54:05 -0600 Subject: [PATCH] documented PHASE_EQUATION and SPECIES_EQUATION. removed 61.new --- HTMLversion/HTML/phreeqc3-61.htm | 332 +- HTMLversion/HTML/phreeqc3-61.new.htm | 5546 -------------------------- 2 files changed, 193 insertions(+), 5685 deletions(-) delete mode 100644 HTMLversion/HTML/phreeqc3-61.new.htm diff --git a/HTMLversion/HTML/phreeqc3-61.htm b/HTMLversion/HTML/phreeqc3-61.htm index 814e42b3d..273f63967 100644 --- a/HTMLversion/HTML/phreeqc3-61.htm +++ b/HTMLversion/HTML/phreeqc3-61.htm @@ -24,16 +24,16 @@ David Parkhurst David Parkhurst - 10 - 96 + 11 + 104 2024-04-28T23:49:00Z - 2024-05-06T14:53:00Z - 10 - 5183 - 29545 - 246 - 69 - 34659 + 2024-06-17T21:50:00Z + 11 + 5380 + 30672 + 255 + 71 + 35981 16.00 @@ -45,7 +45,7 @@ - The Basic Interpreter - - - - - - - - - - - - - -
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- -

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.

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
-

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.

-
- -

 

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
-

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.

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