5.5: TQMAP

TOCGroup 5TQCENLTQMAPLGroup 1A-ZGroup 5

CALCULATE-ONE-DIMENSIONAL-PHASE-MAP

Use TQMAP to perform a one-dimensional phase mapping calculation, giving all phase transitions within a defined interval.

Added for ChemApp version 3.0.0

Synopsis

FORTRAN: CALL TQMAP(OPTION,INDEXP,INDEXC,VALS,ICONT,NOERR)

C: tqmap(option,indexp,indexc,vals,&icont,&noerr);

Pascal: tqmap(option,indexp,indexc,vals,icont,noerr);

Basic: Call tqmap(option,indexp,indexc,vals,icont,noerr)


Name Type Value set on call or returned
OPTION CHARACTER Set to a string as shown in Table 21
INDEXP INTEGER Set to the index number for a phase, if necessary
INDEXC INTEGER Set to the index number for a constituent, if necessary
VALS Array of 2 of
DOUBLE PRECISION
Set to the lower and upper limits of the search variable
ICONT INTEGER Returns a value indicating whether more calls to TQMAP / TQMAPL are necessary
NOERR INTEGER Returns an error number

OPTION, INDEXP, INDEXC, and VALS are all input, ICONT and NOERR are output. See Table 21 for the mnemonics of possible search variables. VALS is an array of two double precision values which is always used to pass the lower and upper bounds of the search interval to TQMAP.

The constraints for the two values of VALS entered are: VALS(1) and VALS(2) must not be equal, and VALS(2) must be greater than, or, for incoming amount as search variable, equal to zero. VALS is entered with the default unit, or a unit set using TQCSU (see Chapter 2).

For every one-dimensional phase map, the first two calls to TQMAP return the equilibrium state of the system at VALS(1) and VALS(2) and not results relating to any phase boundary. Beginning with the third and every subsequent call of TQMAP, the output variable ICONT has to be tested. If it does have a positive value, more calls to TQMAP need to be made.

In case incoming amount is the search variable, and incoming amounts for more than one substance need to be defined, all except the last one have to be called using 'IA0' as option to TQMAP. Once 'IAF' is passed for the last incoming amount, the first calculation is made. Subsequently 'IAN' is used as OPTION for all following calls to TQMAP. See the worked example 5 for an example of how to use TQMAP with incoming amount as search variable.

See also

TQMAPL, TQCE

Examples

FORTRAN:View plain source code



C One-dimensional phase mapping calculation
C Note that this program contains target calculations, C which cannot be performed with the 'light' version of ChemApp
PROGRAM CAF24 IMPLICIT NONE
INTEGER NOERR, NUMCON, ISLITE, ISIO2, RESNO, ICONT DOUBLE PRECISION VALS(2), RESULT
RESNO = 0
C Initialise ChemApp CALL TQINI(NOERR)
C Open data-file for reading CALL TQOPNA('cosi.dat', 10, NOERR)
C Read data-file CALL TQRFIL(NOERR)
C Close data-file CALL TQCLOS(10, NOERR)
C Check if we are working with the 'light' version. C If we do, omit the following target calculation(s). CALL TQLITE(ISLITE, NOERR) IF (ISLITE .EQ. 1) THEN WRITE(*,FMT='(3(1X,A,/))') * '*** Target calculations have been omitted here,', * '*** since they are not possible with the ', * '*** ''light'' version of ChemApp.'
ELSE
C Determine the index number for the phase SiO2(quartz) CALL TQINP('SiO2(quartz) ', ISIO2, NOERR)
C Enter one mol of SiO2 CALL TQSETC('IA ', ISIO2, 0, 1.0D0, NUMCON, NOERR)

C The temperature search interval is supposed to range from 300 to C 3000 K: VALS(1) = 300.D0 VALS(2) = 3000.D0
C First call to TQMAP, note the 'F' ('First') in the option parameter CALL TQMAP('TF ',0,0,VALS,ICONT,NOERR)
C The variable RESNO keeps track of the number of times we called TQMAP: RESNO = RESNO + 1
C Retrieve and print the temperature, which we know is VALS(1) CALL TQGETR('T ',0,0,RESULT,NOERR)
100 FORMAT(A,F8.2,A)
WRITE(*,100) '*** Lower interval boundary:', RESULT, ' K'
30 CONTINUE
C TQMAP is called again. Note the 'N' ('Next') in the option C parameter. If we are at the first phase boundary (RESNO is still 2), C we call TQMAPL for a change to produce a ChemSage output table...
IF (RESNO .EQ. 2) THEN WRITE(*,FMT='(A)') * '*** ChemSage result table for the first phase boundary found:' CALL TQMAPL('TN ',0,0,VALS,ICONT,NOERR) WRITE(*,*) C ...otherwise we just call TQMAP: ELSE CALL TQMAP('TN ',0,0,VALS,ICONT,NOERR) ENDIF RESNO = RESNO +1
C Get the temperature... CALL TQGETR('T ',0,0,RESULT,NOERR)
C ... and print the entry for the result table. If we have called TQMAP C twice already, we know that we have found a phase boundary. If not, we C have retrieved the temperature value of the upper interval boundary C VALS(2): IF (RESNO .GT. 2) THEN WRITE(*,100) '*** Phase boundary found at ', RESULT, ' K' ELSE WRITE(*,100) '*** Upper interval boundary: ', RESULT, ' K' ENDIF
C For as long as ICONT is positive, we need to make further calls of C TQMAP IF (ICONT .GT. 0) GOTO 30

Output:
*** Lower interval boundary:  300.00 K
*** Upper interval boundary:  3000.00 K
*** ChemSage result table for the first phase boundary found:

*T = 1140.10 K P = 1.00000E+00 bar V = 0.00000E+00 dm3
STREAM CONSTITUENTS AMOUNT/mol SiO2(quartz) 1.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: GAS mol bar SiO 0.0000E+00 6.2502E-01 4.4829E-16 O2 0.0000E+00 2.5088E-01 1.7994E-16 O 0.0000E+00 1.2327E-01 8.8415E-17 SiO2 0.0000E+00 8.3208E-04 5.9681E-19 Si 0.0000E+00 4.4651E-15 3.2026E-30 O3 0.0000E+00 2.4636E-19 1.7670E-34 Si2 0.0000E+00 5.5659E-36 3.9921E-51 Si3 0.0000E+00 NOT CALCD. 6.4667E-69 TOTAL: 0.0000E+00 1.0000E+00 7.1725E-16 mol ACTIVITY SiO2(quartz) 1.0000E+00 1.0000E+00 SiO2(tridymite) 0.0000E+00 1.0000E+00 SiO2(cristobalite) 0.0000E+00 9.9398E-01 SiO2(liquid) 0.0000E+00 6.4439E-01 Si 0.0000E+00 2.5802E-17 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 7.04991E+01 -8.55398E+05 1.25413E+02 -9.98382E+05 0.00000E+00
Mole fraction of system components: GAS O 6.6667E-01 Si 3.3333E-01
*** Phase boundary found at 1140.10 K *** Phase boundary found at 1738.28 K *** Phase boundary found at 1995.99 K

C With the above example the temperatures of all phase boundaries in a C system which contains 1 mol of SiO2 have been calculated. Thus the C phase boundaries determined reflect the stability ranges of the C various modifications of SiO2. Also note again that the first two C temperatures determined are _no_ phase boundaries, but the lower and C upper limit of the search interval (VALS(1) and VALS(2)). C C For the first phase boundary found, TQMAPL is called instead of TQMAP, C thus producing a ChemSage output table. From this ChemSage output C table it can be seen that at the temperature calculated SiO2 C transforms from the quartz into the tridymite modification. C C Refer to the worked example 5 (One-dimensional phase mapping) for a C further example. This also demonstrates how to obtain information on C which phases are stable at each of the phase boundaries determined.
ENDIF END



C:View plain source code





/* Program cac24 */ /* One-dimensional phase mapping calculation */
/* Note that this program contains target calculations, which cannot be performed with the 'light' version of ChemApp */
#include "cacint.h"
int main() { LI noerr, numcon, islite, iSiO2, resno=0, icont; DB vals[2], result;
/* Initialise ChemApp */ tqini(&noerr);
/* Open data-file for reading. */ tqopna("cosi.dat",10,&noerr);
/* Read data-file */ tqrfil(&noerr);
/* Close data-file */ tqclos(10,&noerr);
/* Check if we are working with the 'light' version. If we do, omit the following target calculation(s). */ tqlite(&islite, &noerr); if (islite) { printf("*** Target calculations have been omitted here,\n" "*** since they are not possible with the\n" "*** 'light' version of ChemApp.\n\n"); } else {

/* Determine the index number for the phase SiO2(quartz) */ tqinp("SiO2(quartz)", &iSiO2, &noerr);
/* Enter one mol of SiO2 */ tqsetc("IA", iSiO2, 0, 1.0, &numcon, &noerr);

/* The temperature search interval is supposed to range from 300 to 3000 K: */ vals[0] = 300.0; vals[1] = 3000.0;
/* First call to tqmap, note the "f" ("first") in the option parameter */ tqmap("tf", 0, 0, vals, &icont, &noerr);
/* The variable resno keeps track of the number of times we call tqmap: */ resno++;
/* Retrieve and print the temperature, which we know is vals[0]: */ tqgetr("t", 0, 0, &result, &noerr); printf("*** Lower interval boundary: %g K\n", result);
/* For as long as icont is positive, we need to make further calls of tqmap */ while (icont) {
/* tqmap is called again. Note the "n" ("next") in the option parameter. If we are at the first phase boundary (resno is still 2), we call tqmapl for a change to produce a ChemSage output table... */ if (resno == 2) { printf("*** ChemSage result table " "for the first phase boundary found:\n"); tqmapl("tn", 0, 0, vals, &icont, &noerr); printf("\n");
/* ...otherwise we just call tqmap: */ } else { tqmap("tn", 0, 0, vals, &icont, &noerr); } resno++;
/* Get the temperature... */ tqgetr("t", 0, 0, &result, &noerr);
/* ...and print the entry for the result table. If we have called tqmap twice already, we know that we have found a phase boundary. If not, we have retrieved the temperature value of the upper interval boundary (vals[1]): */
if (resno > 2) { printf("*** Phase boundary found at %g K\n", result); } else { printf("*** Upper interval boundary: %g K\n", result); }

}

Output:
*** Lower interval boundary: 300 K
*** Upper interval boundary: 3000 K
*** ChemSage result table for the first phase boundary found:

*T = 1140.10 K P = 1.00000E+00 bar V = 0.00000E+00 dm3
STREAM CONSTITUENTS AMOUNT/mol SiO2(quartz) 1.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: GAS mol bar SiO 0.0000E+00 6.2502E-01 4.4829E-16 O2 0.0000E+00 2.5088E-01 1.7994E-16 O 0.0000E+00 1.2327E-01 8.8415E-17 SiO2 0.0000E+00 8.3208E-04 5.9681E-19 Si 0.0000E+00 4.4651E-15 3.2026E-30 O3 0.0000E+00 2.4636E-19 1.7670E-34 Si2 0.0000E+00 5.5659E-36 3.9921E-51 Si3 0.0000E+00 NOT CALCD. 6.4667E-69 TOTAL: 0.0000E+00 1.0000E+00 7.1725E-16 mol ACTIVITY SiO2(quartz) 1.0000E+00 1.0000E+00 SiO2(tridymite) 0.0000E+00 1.0000E+00 SiO2(cristobalite) 0.0000E+00 9.9398E-01 SiO2(liquid) 0.0000E+00 6.4439E-01 Si 0.0000E+00 2.5802E-17 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 7.04991E+01 -8.55398E+05 1.25413E+02 -9.98382E+05 0.00000E+00
Mole fraction of system components: GAS O 6.6667E-01 Si 3.3333E-01
*** Phase boundary found at 1140.1 K *** Phase boundary found at 1738.28 K *** Phase boundary found at 1995.99 K

/* With the above example the temperatures of all phase boundaries in a system which contains 1 mol of SiO2 have been calculated. Thus the phase boundaries determined reflect the stability ranges of the various modifications of SiO2. Also note that the first two temperatures determined are _no_ phase boundaries, but the lower and upper limit of the search interval (vals[0] and vals[1]).
For the first phase boundary found, tqmapl is called instead of tqmap, thus producing a ChemSage output table. From this ChemSage output table it can be seen that at the temperature calculated SiO2 transforms from the quartz into the tridymite modification.
Refer to the worked example 5 (One-dimensional phase mapping) for a further example. This also demonstrates how to obtain information on which phases are stable at each of the phase boundaries determined. */

}
return 0;
}


ChemApp Programmer's Manual, Edition 3.6© GTT-Technologies, 2003