The computation of chemical equilibrium in complex systems containing non-ideal solutions
A general algorithm for the computation of chemical equilibria in complex systems containing non-ideal solutions has been developed. The method is a G-minimization based on repeated linear and nonlinear programming steps. A computer program (THERIAK) based on this algorithm has been written and was...
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| Veröffentlicht in: | Geochimica et cosmochimica acta 1987-10, Vol.51 (10), p.2639-2652 |
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| container_issue | 10 |
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| container_title | Geochimica et cosmochimica acta |
| container_volume | 51 |
| creator | de Capitani, Christian Brown, Thomas H. |
| description | A general algorithm for the computation of chemical equilibria in complex systems containing non-ideal solutions has been developed. The method is a
G-minimization based on repeated linear and nonlinear programming steps. A computer program (THERIAK) based on this algorithm has been written and was used to solve a great variety of problems, ranging from a simple blast furnace calculation to liquid-liquid unmixing in a four component silicate melt. The computing times are in the magnitude of
1
2
to 2 seconds for each calculation. The method can also be used to test the consequences of thermodynamic models and data in systems of interest to many fields, including chemistry, geochemistry and metallurgy. |
| doi_str_mv | 10.1016/0016-7037(87)90145-1 |
| format | Article |
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G-minimization based on repeated linear and nonlinear programming steps. A computer program (THERIAK) based on this algorithm has been written and was used to solve a great variety of problems, ranging from a simple blast furnace calculation to liquid-liquid unmixing in a four component silicate melt. The computing times are in the magnitude of
1
2
to 2 seconds for each calculation. The method can also be used to test the consequences of thermodynamic models and data in systems of interest to many fields, including chemistry, geochemistry and metallurgy.</description><identifier>ISSN: 0016-7037</identifier><identifier>EISSN: 1872-9533</identifier><identifier>DOI: 10.1016/0016-7037(87)90145-1</identifier><language>eng</language><publisher>United States: Elsevier Ltd</publisher><subject>400201 - Chemical & Physicochemical Properties ; 580000 - Geosciences ; ALGORITHMS ; CHEMICAL REACTION KINETICS ; CHEMISTRY ; COMPARATIVE EVALUATIONS ; COMPUTERIZED SIMULATION ; DISPERSIONS ; DYNAMIC FUNCTION STUDIES ; EQUILIBRIUM ; GEOCHEMISTRY ; GEOSCIENCES ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; KINETICS ; MAGMA ; MATHEMATICAL LOGIC ; MATHEMATICAL MODELS ; METALLURGY ; MINERALS ; MIXING ; MIXTURES ; PHASE STUDIES ; PHYSICAL PROPERTIES ; REACTION KINETICS ; SILICATE MINERALS ; SIMULATION ; SOLUTIONS ; THERMODYNAMIC ACTIVITY ; THERMODYNAMIC PROPERTIES</subject><ispartof>Geochimica et cosmochimica acta, 1987-10, Vol.51 (10), p.2639-2652</ispartof><rights>1987</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a269t-6f674eb7681233678496dee6d97dbbe4c891bfe53313df63dd8b4464572bc4dc3</citedby><cites>FETCH-LOGICAL-a269t-6f674eb7681233678496dee6d97dbbe4c891bfe53313df63dd8b4464572bc4dc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/0016703787901451$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,776,780,881,3537,27901,27902,65534</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/7000684$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>de Capitani, Christian</creatorcontrib><creatorcontrib>Brown, Thomas H.</creatorcontrib><title>The computation of chemical equilibrium in complex systems containing non-ideal solutions</title><title>Geochimica et cosmochimica acta</title><description>A general algorithm for the computation of chemical equilibria in complex systems containing non-ideal solutions has been developed. The method is a
G-minimization based on repeated linear and nonlinear programming steps. A computer program (THERIAK) based on this algorithm has been written and was used to solve a great variety of problems, ranging from a simple blast furnace calculation to liquid-liquid unmixing in a four component silicate melt. The computing times are in the magnitude of
1
2
to 2 seconds for each calculation. The method can also be used to test the consequences of thermodynamic models and data in systems of interest to many fields, including chemistry, geochemistry and metallurgy.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>580000 - Geosciences</subject><subject>ALGORITHMS</subject><subject>CHEMICAL REACTION KINETICS</subject><subject>CHEMISTRY</subject><subject>COMPARATIVE EVALUATIONS</subject><subject>COMPUTERIZED SIMULATION</subject><subject>DISPERSIONS</subject><subject>DYNAMIC FUNCTION STUDIES</subject><subject>EQUILIBRIUM</subject><subject>GEOCHEMISTRY</subject><subject>GEOSCIENCES</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>KINETICS</subject><subject>MAGMA</subject><subject>MATHEMATICAL LOGIC</subject><subject>MATHEMATICAL MODELS</subject><subject>METALLURGY</subject><subject>MINERALS</subject><subject>MIXING</subject><subject>MIXTURES</subject><subject>PHASE STUDIES</subject><subject>PHYSICAL PROPERTIES</subject><subject>REACTION KINETICS</subject><subject>SILICATE MINERALS</subject><subject>SIMULATION</subject><subject>SOLUTIONS</subject><subject>THERMODYNAMIC ACTIVITY</subject><subject>THERMODYNAMIC PROPERTIES</subject><issn>0016-7037</issn><issn>1872-9533</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LxDAQxYMouK5-Aw_Fkx6qSZMm6UWQxX-w4GU9eAptMnUjbbI2qbjf3nRXPHqZYeC9H_MeQucEXxNM-A1OIxeYikspripMWJmTAzQjUhR5VVJ6iGZ_kmN0EsIHxliUJZ6ht9UaMu37zRjraL3LfJvpNfRW110Gn6PtbDPYsc-s28k6-M7CNkToQ7pdrK2z7j1z3uXWQPIE340TKJyio7buApz97jl6fbhfLZ7y5cvj8-JumdcFr2LOWy4YNIJLUlDKhWQVNwDcVMI0DTAtK9K0kFIQalpOjZENY5yVomg0M5rO0cWe60O0KmgbQa_Taw50VCIF5ZIlEduL9OBDGKBVm8H29bBVBKupQzUVpKaClBRq16EiyXa7t0EK8GVhmPjgNBg7THjj7f-AH_Tbeaw</recordid><startdate>19871001</startdate><enddate>19871001</enddate><creator>de Capitani, Christian</creator><creator>Brown, Thomas H.</creator><general>Elsevier Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19871001</creationdate><title>The computation of chemical equilibrium in complex systems containing non-ideal solutions</title><author>de Capitani, Christian ; Brown, Thomas H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a269t-6f674eb7681233678496dee6d97dbbe4c891bfe53313df63dd8b4464572bc4dc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>580000 - Geosciences</topic><topic>ALGORITHMS</topic><topic>CHEMICAL REACTION KINETICS</topic><topic>CHEMISTRY</topic><topic>COMPARATIVE EVALUATIONS</topic><topic>COMPUTERIZED SIMULATION</topic><topic>DISPERSIONS</topic><topic>DYNAMIC FUNCTION STUDIES</topic><topic>EQUILIBRIUM</topic><topic>GEOCHEMISTRY</topic><topic>GEOSCIENCES</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>KINETICS</topic><topic>MAGMA</topic><topic>MATHEMATICAL LOGIC</topic><topic>MATHEMATICAL MODELS</topic><topic>METALLURGY</topic><topic>MINERALS</topic><topic>MIXING</topic><topic>MIXTURES</topic><topic>PHASE STUDIES</topic><topic>PHYSICAL PROPERTIES</topic><topic>REACTION KINETICS</topic><topic>SILICATE MINERALS</topic><topic>SIMULATION</topic><topic>SOLUTIONS</topic><topic>THERMODYNAMIC ACTIVITY</topic><topic>THERMODYNAMIC PROPERTIES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>de Capitani, Christian</creatorcontrib><creatorcontrib>Brown, Thomas H.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Geochimica et cosmochimica acta</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>de Capitani, Christian</au><au>Brown, Thomas H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The computation of chemical equilibrium in complex systems containing non-ideal solutions</atitle><jtitle>Geochimica et cosmochimica acta</jtitle><date>1987-10-01</date><risdate>1987</risdate><volume>51</volume><issue>10</issue><spage>2639</spage><epage>2652</epage><pages>2639-2652</pages><issn>0016-7037</issn><eissn>1872-9533</eissn><abstract>A general algorithm for the computation of chemical equilibria in complex systems containing non-ideal solutions has been developed. The method is a
G-minimization based on repeated linear and nonlinear programming steps. A computer program (THERIAK) based on this algorithm has been written and was used to solve a great variety of problems, ranging from a simple blast furnace calculation to liquid-liquid unmixing in a four component silicate melt. The computing times are in the magnitude of
1
2
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| fulltext | fulltext |
| identifier | ISSN: 0016-7037 |
| ispartof | Geochimica et cosmochimica acta, 1987-10, Vol.51 (10), p.2639-2652 |
| issn | 0016-7037 1872-9533 |
| language | eng |
| recordid | cdi_osti_scitechconnect_7000684 |
| source | Elsevier ScienceDirect Journals Complete |
| subjects | 400201 - Chemical & Physicochemical Properties 580000 - Geosciences ALGORITHMS CHEMICAL REACTION KINETICS CHEMISTRY COMPARATIVE EVALUATIONS COMPUTERIZED SIMULATION DISPERSIONS DYNAMIC FUNCTION STUDIES EQUILIBRIUM GEOCHEMISTRY GEOSCIENCES INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY KINETICS MAGMA MATHEMATICAL LOGIC MATHEMATICAL MODELS METALLURGY MINERALS MIXING MIXTURES PHASE STUDIES PHYSICAL PROPERTIES REACTION KINETICS SILICATE MINERALS SIMULATION SOLUTIONS THERMODYNAMIC ACTIVITY THERMODYNAMIC PROPERTIES |
| title | The computation of chemical equilibrium in complex systems containing non-ideal solutions |
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