Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009

Research output: Book/ReportReport

Abstract

ChemSheet is a thermochemical simulation tool, which combines the flexibility and practicality of spreadsheet operations with rigorous, multi-phase thermodynamic calculations. Customised applications are defined as independent worksheets in Excelr and simulations are run directly from the spreadsheet, taking advantage of its functional aspects and graphical features. A user-friendly dialog is available for model build-up. ChemSheet was invented and published by VTT. It was commercialized in a joint venture with GTT Technologies GmbH of Herzogenrath, Germany. During the last decade, ChemSheet and its sister products have been adopted by both industrial users and active scientists worldwide. Due to the generic modelling principles based on Gibbs free energy minimization, the applications range from high temperature systems to biochemical analysis, including materials chemistry, corrosion, industrial reactor scale-up and process simulation. Practical models and expert systems have been developed e.g. in the chemical industry, pulp and paper, cement and lime manufacturing, metallurgy, steelmaking, power production and environmental technologies. Within ChemSheet, the new Constrained Free Energy method allows immaterial constraints in the conservation matrix of the minimization problem, thereby enabling the association of constraint matrix properties with structural, physical, chemical or energetic attributes. Thus, the scope of free energy calculations can be extended well beyond the conventional studies of global chemical equilibria and phase diagrams. The most notable applications include surface and interfacial energies, electrochemical Donnan equilibria, calculation of paraequilibria and the introduction of mechanistic reaction kinetics to Gibbs'ian multiphase analysis. In biochemistry, the new method can be applied for efficient generation of energy diagrams for industrial production pathways within micro-organisms.
Original languageEnglish
Place of PublicationEspoo
PublisherVTT Technical Research Centre of Finland
Number of pages150
ISBN (Electronic)978-951-38-7331-8
ISBN (Print)978-951-38-7330-1
Publication statusPublished - 2009
MoE publication typeNot Eligible

Publication series

SeriesVTT Tiedotteita - Research Notes
Number2506
ISSN1235-0605

Fingerprint

Functional materials
Gibbs free energy
Spreadsheets
Interfacial energy
Free energy
Environmental technology
Biochemistry
Steelmaking
Metallurgy
Chemical industry
Reaction kinetics
Expert systems
Pulp
Phase diagrams
Conservation
Cements
Association reactions
Thermodynamics
Corrosion
Temperature

Keywords

  • Constrained Gibbs energy minimization
  • multi-phase systems
  • process simulation
  • reactor design
  • reaction rates
  • materials chemistry
  • fibre suspensions
  • surface energy
  • paraequilibrium
  • pathway energy diagrams

Cite this

Koukkari, P. (Ed.) (2009). Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. Espoo: VTT Technical Research Centre of Finland. VTT Tiedotteita - Research Notes, No. 2506
Koukkari, Pertti (Editor). / Advanced Gibbs Energy Methods for Functional Materials and Processes : ChemSheet 1999-2009. Espoo : VTT Technical Research Centre of Finland, 2009. 150 p. (VTT Tiedotteita - Research Notes; No. 2506).
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abstract = "ChemSheet is a thermochemical simulation tool, which combines the flexibility and practicality of spreadsheet operations with rigorous, multi-phase thermodynamic calculations. Customised applications are defined as independent worksheets in Excelr and simulations are run directly from the spreadsheet, taking advantage of its functional aspects and graphical features. A user-friendly dialog is available for model build-up. ChemSheet was invented and published by VTT. It was commercialized in a joint venture with GTT Technologies GmbH of Herzogenrath, Germany. During the last decade, ChemSheet and its sister products have been adopted by both industrial users and active scientists worldwide. Due to the generic modelling principles based on Gibbs free energy minimization, the applications range from high temperature systems to biochemical analysis, including materials chemistry, corrosion, industrial reactor scale-up and process simulation. Practical models and expert systems have been developed e.g. in the chemical industry, pulp and paper, cement and lime manufacturing, metallurgy, steelmaking, power production and environmental technologies. Within ChemSheet, the new Constrained Free Energy method allows immaterial constraints in the conservation matrix of the minimization problem, thereby enabling the association of constraint matrix properties with structural, physical, chemical or energetic attributes. Thus, the scope of free energy calculations can be extended well beyond the conventional studies of global chemical equilibria and phase diagrams. The most notable applications include surface and interfacial energies, electrochemical Donnan equilibria, calculation of paraequilibria and the introduction of mechanistic reaction kinetics to Gibbs'ian multiphase analysis. In biochemistry, the new method can be applied for efficient generation of energy diagrams for industrial production pathways within micro-organisms.",
keywords = "Constrained Gibbs energy minimization, multi-phase systems, process simulation, reactor design, reaction rates, materials chemistry, fibre suspensions, surface energy, paraequilibrium, pathway energy diagrams",
editor = "Pertti Koukkari",
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}

Koukkari, P (ed.) 2009, Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. VTT Tiedotteita - Research Notes, no. 2506, VTT Technical Research Centre of Finland, Espoo.

Advanced Gibbs Energy Methods for Functional Materials and Processes : ChemSheet 1999-2009. / Koukkari, Pertti (Editor).

Espoo : VTT Technical Research Centre of Finland, 2009. 150 p. (VTT Tiedotteita - Research Notes; No. 2506).

Research output: Book/ReportReport

TY - BOOK

T1 - Advanced Gibbs Energy Methods for Functional Materials and Processes

T2 - ChemSheet 1999-2009

A2 - Koukkari, Pertti

N1 - Project code: 26639

PY - 2009

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N2 - ChemSheet is a thermochemical simulation tool, which combines the flexibility and practicality of spreadsheet operations with rigorous, multi-phase thermodynamic calculations. Customised applications are defined as independent worksheets in Excelr and simulations are run directly from the spreadsheet, taking advantage of its functional aspects and graphical features. A user-friendly dialog is available for model build-up. ChemSheet was invented and published by VTT. It was commercialized in a joint venture with GTT Technologies GmbH of Herzogenrath, Germany. During the last decade, ChemSheet and its sister products have been adopted by both industrial users and active scientists worldwide. Due to the generic modelling principles based on Gibbs free energy minimization, the applications range from high temperature systems to biochemical analysis, including materials chemistry, corrosion, industrial reactor scale-up and process simulation. Practical models and expert systems have been developed e.g. in the chemical industry, pulp and paper, cement and lime manufacturing, metallurgy, steelmaking, power production and environmental technologies. Within ChemSheet, the new Constrained Free Energy method allows immaterial constraints in the conservation matrix of the minimization problem, thereby enabling the association of constraint matrix properties with structural, physical, chemical or energetic attributes. Thus, the scope of free energy calculations can be extended well beyond the conventional studies of global chemical equilibria and phase diagrams. The most notable applications include surface and interfacial energies, electrochemical Donnan equilibria, calculation of paraequilibria and the introduction of mechanistic reaction kinetics to Gibbs'ian multiphase analysis. In biochemistry, the new method can be applied for efficient generation of energy diagrams for industrial production pathways within micro-organisms.

AB - ChemSheet is a thermochemical simulation tool, which combines the flexibility and practicality of spreadsheet operations with rigorous, multi-phase thermodynamic calculations. Customised applications are defined as independent worksheets in Excelr and simulations are run directly from the spreadsheet, taking advantage of its functional aspects and graphical features. A user-friendly dialog is available for model build-up. ChemSheet was invented and published by VTT. It was commercialized in a joint venture with GTT Technologies GmbH of Herzogenrath, Germany. During the last decade, ChemSheet and its sister products have been adopted by both industrial users and active scientists worldwide. Due to the generic modelling principles based on Gibbs free energy minimization, the applications range from high temperature systems to biochemical analysis, including materials chemistry, corrosion, industrial reactor scale-up and process simulation. Practical models and expert systems have been developed e.g. in the chemical industry, pulp and paper, cement and lime manufacturing, metallurgy, steelmaking, power production and environmental technologies. Within ChemSheet, the new Constrained Free Energy method allows immaterial constraints in the conservation matrix of the minimization problem, thereby enabling the association of constraint matrix properties with structural, physical, chemical or energetic attributes. Thus, the scope of free energy calculations can be extended well beyond the conventional studies of global chemical equilibria and phase diagrams. The most notable applications include surface and interfacial energies, electrochemical Donnan equilibria, calculation of paraequilibria and the introduction of mechanistic reaction kinetics to Gibbs'ian multiphase analysis. In biochemistry, the new method can be applied for efficient generation of energy diagrams for industrial production pathways within micro-organisms.

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KW - reaction rates

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KW - surface energy

KW - paraequilibrium

KW - pathway energy diagrams

M3 - Report

SN - 978-951-38-7330-1

T3 - VTT Tiedotteita - Research Notes

BT - Advanced Gibbs Energy Methods for Functional Materials and Processes

PB - VTT Technical Research Centre of Finland

CY - Espoo

ER -

Koukkari P, (ed.). Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. Espoo: VTT Technical Research Centre of Finland, 2009. 150 p. (VTT Tiedotteita - Research Notes; No. 2506).