From 5228f81ec5b3ce6725adb73853c62e478def86e4 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 11 Mar 2021 10:06:27 -0700 Subject: [PATCH 1/2] updated for Basic functions --- RELEASE.TXT | 75 ++++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 74 insertions(+), 1 deletion(-) diff --git a/RELEASE.TXT b/RELEASE.TXT index 46448c58..30205d64 100644 --- a/RELEASE.TXT +++ b/RELEASE.TXT @@ -1,4 +1,78 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ +Summary of Basic functions not include in PhreeqcI help: + +ADD_HEADING("NewHeading") Append a new heading to the list of -headings defined + in USER_PUNCH. Note, takes effect at next use of USER_PUNCH. + +DEBYE_LENGTH Value of the Debye length. + +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 25C. + +DH_A0(Na+") Debye-Huckel species-specific ion size parameter. + +DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. + +DIFF_C("CO3-2") Diffusion coefficient for a species at 25 C. + +EQUIV_FRAC("AlX3", 3.0, "X") Equivalent fraction of exchange or surface species. + Second argument is equivalents per mole. Third argument + is exchange or surface name. + +ITERATIONS Total number of iterations for the calculation. + +SETDIFF_C Sets dw for a species (see SOLUTION_SPECIES), returns + calculated diffusion coefficient at reaction temperature. + +SYS("element", count , name$ , Sixth argument is new and determines the sort order, +type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd argument. + + ------------- + March 10, 2021 + ------------- + PHREEQC: New Basic functions return (1) delta H of species, + (2) delta H of a phase, (3) Debye Huckel a0 (species-specific + ion size), and (4) Debye Huckel bdot (species-specific ion + strength coefficient). + +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 25C. + +DH_A0(Na+") Debye-Huckel species-specific ion size parameter. + +DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. + + ------------- + March 10, 2021 + ------------- + PHREEQC: Merged changes from Tony Appelo's version. + + Bug fix of removal of Donnan layer calculations when kinetic + reactions are zero in Runge-Kutta calculations. + + SIs of phases are now printed with the phase mole transfers + found by INVERSE_MODELING. This is useful for checking that + dissolving and precipitating phases are sub- and + supersaturated, respectively. + + Modified the -analytical_expression for calcite in + phreeqc.dat, with data from Ellis (1959) and Plummer and + Busenberg (1982) used in pitzer.dat. + + Modified the -analytical_expression for dolomite in + phreeqc.dat and pitzer.dat, using data at 25°C from Hemingway + and Robie (1994) and 50-175°C from Bénézeth et al. (2018), GCA + 224, 262-275. ------------- March 2, 2021 @@ -135,7 +209,6 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ Sort by 3rd field (name$): SYS("element", count , name$ , type$ , moles, 1) - ----------------- February 19, 2021 From 90ae41fc822e22fc566f25f40b96d4c2c609ebf2 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 11 Mar 2021 22:54:21 -0700 Subject: [PATCH 2/2] tweaked RELEASE.TXT --- RELEASE.TXT | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/RELEASE.TXT b/RELEASE.TXT index 30205d64..c3334860 100644 --- a/RELEASE.TXT +++ b/RELEASE.TXT @@ -2,7 +2,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ Summary of Basic functions not include in PhreeqcI help: ADD_HEADING("NewHeading") Append a new heading to the list of -headings defined - in USER_PUNCH. Note, takes effect at next use of USER_PUNCH. + in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect + at next RunString, RunFile, or RunCells. DEBYE_LENGTH Value of the Debye length. @@ -19,13 +20,19 @@ DH_A0(Na+") Debye-Huckel species-specific ion size parameter. DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. DIFF_C("CO3-2") Diffusion coefficient for a species at 25 C. + +EOL_NOTAB$ Omits the tab that is normally printed after EOL$. EQUIV_FRAC("AlX3", 3.0, "X") Equivalent fraction of exchange or surface species. Second argument is equivalents per mole. Third argument is exchange or surface name. ITERATIONS Total number of iterations for the calculation. - + +NO_NEWLINE$ 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. + SETDIFF_C Sets dw for a species (see SOLUTION_SPECIES), returns calculated diffusion coefficient at reaction temperature.