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NESC9944 SOLGASMIX-PV.

SOLGASMIX-PV, Chemical System Equilibrium of Gaseous and Condensed Phase Mixtures

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1. NAME OR DESIGNATION OF PROGRAM:  SOLGASMIX-PV.
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2. COMPUTERS
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Program name Package id Status Status date
SOLGASMIX-PV NESC9944/01 Tested 22-SEP-1986

Machines used:

Package ID Orig. computer Test computer
NESC9944/01 IBM 3033 IBM 3084
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3. DESCRIPTION OF PROGRAM OR FUNCTION

SOLGASMIX-PV, which is based on the earlier SOLGAS and SOLGASMIX codes, calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain  constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressure can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available.
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4. METHOD OF SOLUTION:
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

The program is designed to handle a maximum of 20 elements, 99 substances, and 10 mixtures, where the gas phase is considered a mixture. Each substance is either a gas or condensed phase species, or a member of a condensed phase mixture.
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6. TYPICAL RUNNING TIME:
NESC9944/01
NEA-DB executed the test case included in this package  on IBM 3084Q and VAX-11/780 computers. CPU times required for compilation, linking and execution were: 2.02 seconds (IBM); 42.51 seconds (VAX).
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7. UNUSUAL FEATURES OF THE PROGRAM:
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8. RELATED AND AUXILIARY PROGRAMS:
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9. STATUS
Package ID Status date Status
NESC9944/01 22-SEP-1986 Tested at NEADB
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10. REFERENCES:
NESC9944/01, included references:
- T.M. Besmann:
  SOLGASMIX-PV, A Computer Program to Calculate Equilibrium
  Relationships in Complex Chemical Systems.
  ORNL/TM-5775  (April 1977)
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11. MACHINE REQUIREMENTS:
NESC9944/01
Main storage requirements to run the test case were: 216K bytes (IBM 3084Q); peak working set size 1000 (VAX-11/780).
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NESC9944/01 FORTRAN-IV
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:
NESC9974/01: MVS/SP (IBM3084Q); VMS-4.3 (VAX-11/780)
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
Program size 673 cards.
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15. NAME AND ESTABLISHMENT OF AUTHORS

          T.M. Besmann
          Oak Ridge National Laboratory
          P.O. Box X
          Oak Ridge, Tennessee 37830
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16. MATERIAL AVAILABLE
NESC9944/01
File name File description Records
NESC9944_01.001 this information file 56
NESC9944_01.002 SOLGASMIX-PV source program FORTRAN 77 685
NESC9944_01.003 test case input data 46
NESC9944_01.004 test case printed output 84
NESC9944_01.005 JCL for VAX 5
NESC9944_01.006 JCL for IBM 104
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17. CATEGORIES
  • U. Chemistry

Keywords: chemical reactions, gases, thermodynamics.