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
Y1 - 2009
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.
KW - Constrained Gibbs energy minimization
KW - multi-phase systems
KW - process simulation
KW - reactor design
KW - reaction rates
KW - materials chemistry
KW - fibre suspensions
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 -