Thermodynamics and HDF5:

Towards a Metadata Keyword Scheme

for the Description of

Thermodynamic Properties

Stephan Petersen

GTT-Technologies, Herzogenrath, Germany

ICME 2016, Barcelona, April 12-15, 2016

GTT-Technologies

GTT-Technologies

• RWTH Aachen University spin-off (1983)

• Thermochemical software development

– FactSage, ChemApp, SimuSage, etc.

• Thermochemical database development

• Consulting

GTT-Technologies

Modelling and simulation tools• The Integrated Thermochemical Databank

System

... to perform interactive and phase diagram

calculations

• The Thermochemical Library

(Gibbs Energy Minimizer) for your Software

... to add thermochemical equilibrium

calculations to your or third-party software

• The Component Library for Rapid Process

Modelling

... to create ChemApp-based complex process

simulations with Delphi/Lazarus

• The Thermochemistry Add-In

for Microsoft Excel™

... to add thermochemical equilibrium

calculations to your Excel spreadsheets

GTT-Technologies

Goals

• Suggest a metadata keyword scheme for

thermodynamic properties in the HDF5 file structure

• Open the discussion of the suggested keyword

scheme to all parties interested

• Agree on a “standard” (white book) so that software

is safely able to read and write these properties, and

the associated attributes

• Create a tool chain example – ChemApp

– Al-Cu HDF5

– Python

• “Standard” application: provide thermodynamic

properties for– entire RVE (VolumeData/RVEData)

– all phases (VolumeData/EnsembleData/Phase(n))

GTT-Technologies

Goals

• Suggest a metadata keyword scheme for

thermodynamic properties in the HDF5 file structure

• Open the discussion of the suggested keyword

scheme to all parties interested

• Agree on a “standard” (white book) so that software

is safely able to read and write these properties, and

the associated attributes

• Create a tool chain example – ChemApp

– Al-Cu HDF5

– Python

• “Standard” application: provide thermodynamic

properties for– entire RVE (VolumeData/RVEData)

– all phases (VolumeData/EnsembleData/Phase(n))

GTT-Technologies

Existing Metadata Keyword Structure

GTT-Technologies

Proposed Metadata Keyword Scheme

• Necessary conditions as input for calculating

thermodynamic properties:– Temperature

– Pressure

• RVEData

• Conditions

• Temperature

• Pressure

GTT-Technologies

Proposed Metadata Keyword Scheme

• Thermodynamic properties– Typically for each phase

• EnsembleData

• Phase(n)

• Properties

• ThermodynamicProperties

• Cp

• Enthalpy

• Entropy

• GibbsEnergy

• Volume

• Activity

• …

• SystemComponents

• Properties

• ThermodynamicProperties

• Activities

Attributes:

software, version,

database, version,

solution phase model

Attributes:

units

(also absolute vs.

relative)

Additional volume

attributes:

complete molar

volume data

available?

GTT-Technologies

Proposed Metadata Keyword Scheme

• EnsembleData

• Phase(n)

• Properties

• …

• SystemComponents

• …

• PhaseConstituents

• PhaseConstituentNames

• Properties

• ThermodynamicProperties

• Cp

• …

• Sublattices

• NumberOfSublattices

• Sublattice(n)

• Stoichiometry

• NumberOfConstituents

• SublatticeConstituent(n)

• SublatticeConstituent_SiteFraction

GTT-Technologies

Proposed Metadata Keyword Scheme

• Adding a complete set of results for the

calculated equilibrium state of the RVE could

also be useful

• RVEData

• RVEComposition

• ExtensiveProperties

• …

• EquilibriumComposition

• SystemComponents

• …

• Phases

• PhaseConstituents

• …

• Sublattices

• …

GTT-Technologies

To be discussed

• Conditions (temperature, pressure) uniform for

the entire RVE?

• Distinction between absolute and per mole

values (are amounts for EnsembleData\Phase(n)

available?)

• Additional thermochemical properties?

• Which attributes are important?

GTT-Technologies

Goals

• Suggest a metadata keyword scheme for

thermodynamic properties in the HDF5 file structure

• Open the discussion of the suggested keyword

scheme to all parties interested

• Agree on a “standard” (white book) so that software

is safely able to read and write these properties, and

the associated attributes

• Create a tool chain example – ChemApp

– Al-Cu HDF5

– Python

• “Standard” application: provide thermodynamic

properties for– entire RVE (VolumeData/RVEData)

– all phases (VolumeData/EnsembleData/Phase(n))

GTT-Technologies

What is ChemApp?

• Due to the complexity of the matter, in-house

programming of corresponding state-of-the-art code is

next to impossible

• A demand existed for specialized, reliable code in the form

of modules

• For these reasons, ChemApp was developed from

ChemSage within the framework of a European “Science”

project

• Since 1996 ChemApp has been available for a wide range

of platforms

A variety of programs from various areas benefit from the

ability to perform complex, multicomponent, multiphase

chemical equilibrium calculations, or even depend on it.

GTT-Technologies

Keys benefits and characteristics

• Multi-Compiler, Multi-Platform

• Clean, structured, and extensively documented set

of interface procedures

• Reliable convergence without ever needing to set

starting points

• Supports widest range of solution phase models

and thermochemical data

• Can process all thermochemical data extracted

from FactSage databases

• Converter for ThermoCalc files also available

• Under constant development and improvement

GTT-Technologies

... is wholly contained in other GTT products

ChemSheet SimuSage

KilnSimu (VTT)

... is used in custom programs

Custom GTT

simulation

software,

Customer´s

programs

... is a module of 3rd party programs

CFX, OpenFOAM

Fidap, Fluent

AspenPlus

PRO II

BALAS

ChemApp

ChemApp ...

... is partially contained in other GTT products

FactSage

GTT-Technologies

Main ChemApp application areas

• As add-on module in

software products

• Metallurgy

• Gas phase

chemistry

• Combustion

technology

• Cement making

• Corrosion

• Aqueous chemistry

• Geochemistry

• Nuclear materials

• Thermophysical

properties

• Lamp chemistry

• Materials

development and

constitutional

thermochemistry

GTT-Technologies

Overview on ChemApp and its

applications

Stephan Petersen and

Klaus Hack: “The

thermochemistry

library ChemApp and

its applications”, Int. J.

Mat. Res., vol 98(10),

2007, p. 935

GTT-Technologies

Next steps

Interested in contributing?

• Do you need thermodynamic data in an HDF5

file?

• Would you like to provide thermodynamic data to

an HDF5 file?

Contact us before end of May 2016:

• Stephan Petersen (sp@gtt-technologies.de)

• Georg Schmitz (g.schmitz@access-technology.de)

GTT-Technologies

Thank you for your

attention!