Computer Programs

NESC9944 SOLGASMIX-PV.

NESC9944 SOLGASMIX-PV.

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

NAME OR DESIGNATION OF PROGRAM, COMPUTER, DESCRIPTION OF PROGRAM OR FUNCTION, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, UNUSUAL FEATURES OF THE PROGRAM, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED, OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHORS, MATERIAL, CATEGORIES

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1. NAME OR DESIGNATION OF PROGRAM: SOLGASMIX-PV.

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2. COMPUTERS

To submit a request, click below on the link of the version you wish to order. Rules for end-users are available here.

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.