ChemSheet - from computational thermodynamics to spreadsheet engineering

Pertti Koukkari, Stephan Petersen

Research output: Chapter in Book/Report/Conference proceedingChapter or book articleProfessional

Abstract

ChemSheet is one from the internationally renowned ChemSage/FactSage family of thermochemical calculation programs, which are extensively used in universities as well as in corporate and government laboratories. With its pioneering Excel interface, ChemSheet offers new possibilities and practical advantages to both scientists and engineers in the use of thermochemical calculations across a wide spectrum of applications by providing the easy-to-use spreadsheet approach towards complex thermodynamic multi-phase problems. ChemSheet offers the same library of subroutines for data handling and phase equilibrium calculation purposes, which are included in the ChemApp Gibbs energy solver. In addition to the predetermined mass balance constraints, which are used for chemical and phase equilibria in Gibbs energy calculations, within the frame of ChemSheet it is easy to use dynamic and immaterial constraints. They allow for calculation of systems controlled by work factors (either systemic or externally induced) as well as of processes controlled by chemical reaction kinetics. Thus, solving e.g. surface and interface energies, Donnan potentials and simulation of chemical or biochemical reaction pathways can be performed.
Original languageEnglish
Title of host publicationAdvanced Gibbs Energy Methods for Functional Materials and Processes
Subtitle of host publicationChemSheet 1999-2009
Place of PublicationEspoo
PublisherVTT Technical Research Centre of Finland
Pages28-45
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

Spreadsheets
Thermodynamics
Gibbs free energy
Phase equilibria
Data handling
Subroutines
Potential energy
Reaction kinetics
Chemical reactions
Engineers

Cite this

Koukkari, P., & Petersen, S. (2009). ChemSheet - from computational thermodynamics to spreadsheet engineering. In Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009 (pp. 28-45). Espoo: VTT Technical Research Centre of Finland. VTT Tiedotteita - Research Notes, No. 2506
Koukkari, Pertti ; Petersen, Stephan. / ChemSheet - from computational thermodynamics to spreadsheet engineering. Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. Espoo : VTT Technical Research Centre of Finland, 2009. pp. 28-45 (VTT Tiedotteita - Research Notes; No. 2506).
@inbook{64c4208afa3f484fa098f69b05d1e764,
title = "ChemSheet - from computational thermodynamics to spreadsheet engineering",
abstract = "ChemSheet is one from the internationally renowned ChemSage/FactSage family of thermochemical calculation programs, which are extensively used in universities as well as in corporate and government laboratories. With its pioneering Excel interface, ChemSheet offers new possibilities and practical advantages to both scientists and engineers in the use of thermochemical calculations across a wide spectrum of applications by providing the easy-to-use spreadsheet approach towards complex thermodynamic multi-phase problems. ChemSheet offers the same library of subroutines for data handling and phase equilibrium calculation purposes, which are included in the ChemApp Gibbs energy solver. In addition to the predetermined mass balance constraints, which are used for chemical and phase equilibria in Gibbs energy calculations, within the frame of ChemSheet it is easy to use dynamic and immaterial constraints. They allow for calculation of systems controlled by work factors (either systemic or externally induced) as well as of processes controlled by chemical reaction kinetics. Thus, solving e.g. surface and interface energies, Donnan potentials and simulation of chemical or biochemical reaction pathways can be performed.",
author = "Pertti Koukkari and Stephan Petersen",
note = "Project code: 26639",
year = "2009",
language = "English",
isbn = "978-951-38-7330-1",
series = "VTT Tiedotteita - Research Notes",
publisher = "VTT Technical Research Centre of Finland",
number = "2506",
pages = "28--45",
booktitle = "Advanced Gibbs Energy Methods for Functional Materials and Processes",
address = "Finland",

}

Koukkari, P & Petersen, S 2009, ChemSheet - from computational thermodynamics to spreadsheet engineering. in Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. VTT Technical Research Centre of Finland, Espoo, VTT Tiedotteita - Research Notes, no. 2506, pp. 28-45.

ChemSheet - from computational thermodynamics to spreadsheet engineering. / Koukkari, Pertti; Petersen, Stephan.

Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. Espoo : VTT Technical Research Centre of Finland, 2009. p. 28-45 (VTT Tiedotteita - Research Notes; No. 2506).

Research output: Chapter in Book/Report/Conference proceedingChapter or book articleProfessional

TY - CHAP

T1 - ChemSheet - from computational thermodynamics to spreadsheet engineering

AU - Koukkari, Pertti

AU - Petersen, Stephan

N1 - Project code: 26639

PY - 2009

Y1 - 2009

N2 - ChemSheet is one from the internationally renowned ChemSage/FactSage family of thermochemical calculation programs, which are extensively used in universities as well as in corporate and government laboratories. With its pioneering Excel interface, ChemSheet offers new possibilities and practical advantages to both scientists and engineers in the use of thermochemical calculations across a wide spectrum of applications by providing the easy-to-use spreadsheet approach towards complex thermodynamic multi-phase problems. ChemSheet offers the same library of subroutines for data handling and phase equilibrium calculation purposes, which are included in the ChemApp Gibbs energy solver. In addition to the predetermined mass balance constraints, which are used for chemical and phase equilibria in Gibbs energy calculations, within the frame of ChemSheet it is easy to use dynamic and immaterial constraints. They allow for calculation of systems controlled by work factors (either systemic or externally induced) as well as of processes controlled by chemical reaction kinetics. Thus, solving e.g. surface and interface energies, Donnan potentials and simulation of chemical or biochemical reaction pathways can be performed.

AB - ChemSheet is one from the internationally renowned ChemSage/FactSage family of thermochemical calculation programs, which are extensively used in universities as well as in corporate and government laboratories. With its pioneering Excel interface, ChemSheet offers new possibilities and practical advantages to both scientists and engineers in the use of thermochemical calculations across a wide spectrum of applications by providing the easy-to-use spreadsheet approach towards complex thermodynamic multi-phase problems. ChemSheet offers the same library of subroutines for data handling and phase equilibrium calculation purposes, which are included in the ChemApp Gibbs energy solver. In addition to the predetermined mass balance constraints, which are used for chemical and phase equilibria in Gibbs energy calculations, within the frame of ChemSheet it is easy to use dynamic and immaterial constraints. They allow for calculation of systems controlled by work factors (either systemic or externally induced) as well as of processes controlled by chemical reaction kinetics. Thus, solving e.g. surface and interface energies, Donnan potentials and simulation of chemical or biochemical reaction pathways can be performed.

M3 - Chapter or book article

SN - 978-951-38-7330-1

T3 - VTT Tiedotteita - Research Notes

SP - 28

EP - 45

BT - Advanced Gibbs Energy Methods for Functional Materials and Processes

PB - VTT Technical Research Centre of Finland

CY - Espoo

ER -

Koukkari P, Petersen S. ChemSheet - from computational thermodynamics to spreadsheet engineering. In Advanced Gibbs Energy Methods for Functional Materials and Processes: ChemSheet 1999-2009. Espoo: VTT Technical Research Centre of Finland. 2009. p. 28-45. (VTT Tiedotteita - Research Notes; No. 2506).