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Darth Vader 2023-04-10 18:26:18 +00:00
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phreeqc3-doc/RELEASE.TXT
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@ -1,11 +1,34 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
April 3, 2023
-----------------
The viscosity of multi-species solutions is calculated with a (modified)
Jones-Dole equation:
viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
Parameters SOLUTION_SPECIES definitions are for calculating the B and D terms:
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
b0 b1 b2 d1 d2 d3 tan
z_i is absolute charge number, m_i is molality of i
B_i = b0 + b1 exp(-b2 * tc)
fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
D_i = d1 + exp(-d2 tc)
n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term.
For details, consult
Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
-----------------
February 28, 2023
-----------------
PhreeqcRM: Revised names for PhreeqcRM test case source and output
files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp
and SimpleAdvect_f90, which produce the same results as Advect_cpp
and Advect_f90, but with a minimal set of PhreeqcRM method calls.
files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp,
SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for
Advect_cpp, Advect_c, and Advect_f90, SimpleAdvect_cpp,
SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use
a minimal set of method calls, whereas the other cases demonstrate most
of the features of PhreeqcRM.
-----------------
February 26, 2023
@ -36,14 +59,19 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
February 26, 2023
-----------------
PhreeqcRM: Added a rudimentary BMI (Basic Model Interface) for C++.
The interface adds minimal capabilities to the other methods of
PhreeqcRM. The only new capabilities are (1) the capability to
PhreeqcRM: Added a BMI (Basic Model Interface) for C++.
The interface is a repackaging of the available methods of
PhreeqcRM. All PhreeqcRM methods are available, in addition
to the BMI methods.
New capabilities include (1) the capability to
retrieve units for the variables for BMI_GetValues and BMI_SetValues,
and (2) the capability to use YAML (YAML ain't Markup Language)
(2) the capability to use YAML (YAML ain't Markup Language)
to initialize a PhreeqcRM instance with the method BMI_Initialize
(which is equivalent to the method InitializeYAML). The YAML
capability would be especially useful if a GUI (Graphical User Interface)
(which is equivalent to the method InitializeYAML), and (3) the availability
of pointers that always point to current variable values.
The YAML capability would be especially useful if a GUI (Graphical User Interface)
is used to set up model initial conditions. The GUI could write a YAML file
that contains directives for PhreeqcRM methods that need to be run and
the corresonding data needed to initialize a PhreeqcRM instance--for example,
@ -54,7 +82,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
the YAML file with BMI_Initialize to execute the specified PhreeqcRM methods
to apply the data specified in the YAML file.
The following is represents complete sequential, noniterative transport calculation:
The following is represents the way BMI methods would be used to implement
a sequential, noniterative transport calculation:
PhreeqcRM phreeqc_rm(nxyz, nthreads);
phreeqc_rm.BMI_Initialize("myfile.yaml");
@ -75,7 +104,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
phreeqc_rm.BMI_GetValue("Concentrations", c.data());
}
The complete set of BMI methods is as follows:
The set of BMI methods is as follows:
std::string BMI_GetComponentName()
Returns "PhreeqcRM".
@ -109,7 +138,11 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
Returns "seconds".
void BMI_GetValue(std::string name, void* dest)
Returns a value or vector of values for the variable identified by name.
Returns a value or vector of values for the variable identified by name
void BMI_GetValuePtr(std::string name, void* dest)
Returns a pointer to current values of a variable. This method
is available for selected variables.
int BMI_GetVarItemsize(std::string name)
Returns the number of bytes needed for one element of the variable