Физико-химическое моделирование в нефтегазовой геохимии. Часть 2. Модели гетерогенных систем. Бычинский В.А - 48 стр.

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– 48 –
PB 1 S 1 NU 1 0 KSI 0 0 PR 1 REG 1 N 7
PAB 2 PV 0 PF -3 DL 5 FI 9 L 126 DX 1e-8
FR 126 PW 1 PG 39 PSOL 36 SV 1 FG 1e-6
KP
/* ÍÅÇÀÂÈÑÈÌÛÅ ÊÎÌÏÎÍÅÍÒÛ È ÈÕ ÀÒÎÌÍÛÅ ÂÅÑÀ */
C 12.011000 Ca 40.077995 Mg 24.304996
X 0.0 H 1.007940 O 15.999398 e 0.0
Water 45
XCa(CH3COO)2* 1
0 -362650 -311570 32.3
12.9911 23.9379 -3.6556 -3.7685 115.907 35.2043 -0.03 0 0 0 298.15 500 0
w_helg25.tdb 0 0 1
XCa(CH3COO)+ 1
0 -245620 -221660 12.5
5.9002 6.6232 3.1505 -3.0527 58.1976 13.8857 0.3636 0 0 0 298.15 500 0
w_helg25.tdb 0 0 1
XMg(CH3COO)2* 1
0 -349260 -287830 -1.2
12.3982 22.4898 -3.0853 -3.7086 121.541 37.1627 -0.03 0 0 0 298.15 500 0
w_helg25.tdb 0 0 1
XMg(CH3COO)+ 1
0 -229480 -198520 -13.1
5.4981 5.6424 3.5341 -3.0122 64.6297 14.8894 0.7483 0 0 0 298.15 500 0
/* formate AQ */ XHCOO- 1
0 -101680 -83862 21.7
5.7842 6.3405 3.2606 -3.041 17 -12.4 1.3003 0 0 0 298.15 1273.15 0
w_sprons.tdb 0 4.5 5
Òàáëèöà 2.7
Èñõîäíûå äàííûå ìîäåëè ¹3 (ôðàãìåíò). Ââîä ìåòàñòàáèëüíûõ ñîåäèíåíèé ïóòåì âêëþ÷åíèÿ
âèðòóàëüíîãî êîìïîíåíòà X
                                                                                 Òàáëèöà 2.7
     Èñõîäíûå äàííûå ìîäåëè ¹3 (ôðàãìåíò). Ââîä ìåòàñòàáèëüíûõ ñîåäèíåíèé ïóòåì âêëþ÷åíèÿ
                                  âèðòóàëüíîãî êîìïîíåíòà X
              PB       1    S   1    NU     1 0    KSI 0 0    PR   1   REG 1    N   7
            PAB    2       PV 0     PF -3         DL 5       FI 9    L 126     DX 1e-8
                           FR 126   PW 1          PG 39      PSOL 36 SV 1      FG 1e-6
KP
              /* ÍÅÇÀÂÈÑÈÌÛÅ ÊÎÌÏÎÍÅÍÒÛ È ÈÕ ÀÒÎÌÍÛÅ ÂÅÑÀ        */
               C 12.011000 Ca 40.077995 Mg 24.304996
               X 0.0        H 1.007940    O 15.999398     e 0.0
                          Water 45
XCa(CH3COO)2*    1
 0 -362650 -311570 32.3




                                                                                               – 48 –
 12.9911 23.9379 -3.6556 -3.7685 115.907 35.2043 -0.03 0 0 0 298.15 500 0
 w_helg25.tdb 0 0 1
XCa(CH3COO)+   1
 0 -245620 -221660 12.5
 5.9002 6.6232 3.1505 -3.0527 58.1976 13.8857 0.3636 0 0 0 298.15 500 0
 w_helg25.tdb 0 0 1
XMg(CH3COO)2*    1
 0 -349260 -287830 -1.2
 12.3982 22.4898 -3.0853 -3.7086 121.541 37.1627 -0.03 0 0 0 298.15 500 0
 w_helg25.tdb 0 0 1
XMg(CH3COO)+   1
 0 -229480 -198520 -13.1
 5.4981 5.6424 3.5341 -3.0122 64.6297 14.8894 0.7483 0 0 0 298.15 500 0
/* formate AQ */          XHCOO-   1
 0 -101680 -83862 21.7
 5.7842 6.3405 3.2606 -3.041 17 -12.4 1.3003 0 0 0 298.15 1273.15 0
 w_sprons.tdb 0 4.5 5

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