Thermochem GmbH

Thermodynamics and Process Engineering

Profile and Expertise

Services, Investigation of mass and energy transformation in industrial plants

Process engineering

Investigations and calculations for the optimal design and operation of processes for material production and energy conversion.


Determination of quantity and composition of material flows during reactions in industrial plants. Recording of possible product qualities as a function of input material qualities and process conditions.

Process optimization

Calculations for the optimization of material input and energy use in high temperature processes; improvement of product quality and process economy.

Analysis of interferences in industrial plants

Analysis of processes and practices to detect and eliminate the disturbances in reactors and plants. Exploration of reasons for material deposition in off-gas cleaning systems.

Materials chemistry, corrosion

Investigations on the corrosion of metallic and ceramic materials in contact with gases, molten metals, slags, glass melts and aqueous solutions.

Energy conversion

Combustion and gasification of fossil fuels. Thermal processing of residues and waste materials


Provision of thermochemical substance databases and software systems for general and special applications in industry and research.

Areas of Activity

Metallurgy and materials engineering

Iron and steel making

Materials chemistry and corrosion phenomena

Corrosion in petrochemical plants and synthesis gas production plants
H2S corrosion, hydrogen attack, metal dusting, coking
Calculation of life time of iron-chromium-nickel alloys

Production of inorganic materials

Sulfur chemistry
Refractory materials
Glass, cement clinker

Calcination of raw materials

Waelz process for recovery of zinc from steelwork dusts
Calcination of siderite ores for providing feed stock for iron and steel industry

Thermal processing of waste materials

Combustion and gasification of waste materials
Separation of valuable materials

Heat recovery systems

Reactions during cooling of gases from combustion and gasification of fuels and wastes
Material deposition (fouling) and corrosion in waste heat boilers

Waste gas cleaning

Desulphurization and DeNOx operations
Gas cleaning behind combustion and Incineration processes

Computer aided simulation of industrial processes

Calculation of mass, energy and entropy flows
Thermodynamic and kinetic analysis of industrial processes with regard to mass and energy transformations

Thermodynamic database and software systems

Providing of databases and software systems for analysis of technical reaction systems

Project Portfolio


Simulation of vacuum treatment of steel melts for production of high-quality steel
Refining of hot metal from scrap smelting
Processing of arsenic-containing iron ores
Iron and steel production by smelting reduction of iron ores
Input of sponge iron into BOF steel converter
Production of synthesis gases in combination with blast furnace for ironmaking
Thermodynamic and kinetic parameters of hot-dip galvanization of steel sheets

Hot metal desulphurization

Desulphurization of liquid iron by injecting Ca and Mg containing powders
Fluid dynamics and kinetics of reactions of Mg in a vessel for hot metal desulphurization

Direct reduction of iron ores

Simulation of HYL process for production of sponge iron by direct reduction
Steelmaking in electric arc furnaces (EAF)
Mass and energy flows in process concepts for direct reduction of iron ores
Soot formation during production and use of reducing gases
Direct reduction of arsenic-containing iron ores
Direct reduction of manganese containing siderite calcinate
Investigations for avoiding the sticking phenomena in a HYL-plant.
Applicability of sponge iron production in Turkey

Recycling of steel work dusts

Thermodynamics and kinetics of reactions in the Waelz process:
Process model for the Waelz process
Comparison of reactor geometry, material and energy efficiency in different Waelz plants
Processing of Waelz oxide (WOX)
Further processing of Waelz slag to reduce the final ZnO content
Studies on the improvement of zinc recovery

Non-Ferrous Metallurgy

Extraction of non-ferrous metals from sulfide concentrates by cyclone smelting.
Extraction of NF-metals by chlorination of ores and intermediates
Use of plasma jets for the extraction of metals from melts
Extraction of refractory metals such as Ti, Zr, W, Y etc.
Study on the production of Ti and TiO2 from Ti containing ores and concentrates.
Production of ferroalloys
Investigation of the formation of hard inclusions in brass
Metal extraction by leaching and cementation in aqueous solutions

Secondary copper smelting

Smelting of copper scrap
Development of a simplified model of shaft furnace for scrap smelting
Waste gas treatment under avoiding dioxin formation behind shaft furnace

Recycling of battery scrap

Lead winning by smelting of battery scrap, process optimization including gas cleaning system by implementation of a two-step post-combustion reactor

Zinc and sulfur chemistry

Production of zinc oxide from Zn containing residuals
Development of lead- and mercury free alloys for battery anodes
SO2 production by decomposition of industrial residues
Material deposition in the off-gas system of SO2 plant
SO2 production using liquid sulfur
Production of sodium hydrogen sulfate in a molten bath reactor with immersion burner
Leach cleaning for zinc sulfate production

Calcination processes

Basic process design for a rotary kiln for dolomite calcination
Reactions in Waelz kiln for recovery of zinc from steelwork dusts
Basic design of a calcination plant for utilization of siderite ores as feed stock for steelworks

Refractory materials

Stability of different ceramics in different metallurgical smelting reactors
Refractory wear in an arc furnace for rock-wool production
Stability of special ceramics used in carbon-black production

Glass making

Corrosion of molybdenum electrodes in a glass furnace for Pyrex-glass fabrication
Influence of hydrogen in contact with liquid glass in a glass furnace
Use of melting cyclone in glass production

Cement technology

Circulation of alkalis and other substances in the rotary kiln during cement clinker production
Utilization of waste and residual materials as source of energy and raw material in cement clinker production
Use of a cyclone heat exchanger system with special gas scrubbing

Coal gasification

Thermodynamic and kinetics of reactions during combustion, gasification and pyrolysis of coal
Coal gasification in a molten iron bath reactor
Thermodynamic and kinetics of reactions during injection of coal and oxygen into molten iron

Energy Technology

Calculation, analysis and evaluation of mass, energy and entropy flows in thermal power plants
Simulation of reactions in the boiler systems for heat recovery
Incineration of waste and residues in coal-fired power stations.
Material deposition in the boiler system during coal combustion with sewage sludge addition
Analysis of the reactions for removal of pollutants (NO, SO2 etc.) from the flue gases
Separation of salts from the circulation water in power plants
Thermodynamic simulation of chemical reactions between neutral species in case of a core smelting accident in a nuclear reactor

Flue gas cleaning

Emission of pollutants from industrial plants
Material deposition in a DeNOx katalaysator in the flue gas cleaning system of a waste incineration plant
Reaction of SO2 and NO during cooling of hot flue gases
Improvement of the separation of mercury and dioxins from exhaust gases
Purification of waste water from light metal die-casting operations

Heat recovery systems

Reactions and heat release in waste heat boilers (WHB)
Material deposition in WHB coupled with fuel combustion, coal gasification, and metallurgical smelting processes for production of copper, lead, zinc etc.
Gasification of fuels (coal, biomass, organic and inorganic chemical wastes)
Smelting reduction of iron ores

Corrosion of metal alloys

Corrosion of iron and iron-chromium-nickel alloys in contact with reducing gases: H2S corrosion, hydrogen attack, metal dusting, coking
Corrosion phenomena in petrochemical plants and during synthesis gas production
Corrosion rate of boiler materials in different applications
Calculation of life time of alloys

Thermal waste treatment

Comparison of different methods for thermal treatment of solid wastes on the basis of thermodynamic enthalpy and entropy balances (on behalf of state environmental authority)
Analysis of waste treatment methods applying combustion and gasification processes
Investigation of incineration capacity of a municipal waste incineration plant under consideration of waste composition and heat load of the furnace
Simulation of solid waste incineration by grate firing
Material deposition in the boiler systems of waste incinerators (5 investigations)
Corrosion phenomena in heat recovery/boiler systems
Reactions of sodium bicarbonate for acid gas scrubbing
Sticking phenomena behind the DeNOx-reactor in an off-gas cleaning system
High temperature waste processing/gasification under formation of molten phases.

Gas cleaning behind waste incineration

Process simulation including the reactions of mercury in the boiler- and waste gas cleaning system
Optimization of gas cleaning system (dew point problem)
Comparison of reactions of lime and sodium bicarbonate
Mercury adsorption on activated carbon at low temperatures
COS and H2S adsorption dry-cleaning systems

Secondary aluminum smelting

Gases and dusts in the flue gas from a secondary aluminum smelter
Waste gas cleaning with alkali scrubber with alkali cleaning followed by dioxin adsorption

Thermochemical Database and Software Systems

THERMOCHEM has relevant experience in the application of thermodynamics to the solution of technical-scientific problems in chemistry, metallurgy, materials science, combustion of fossil fuels, energy and environmental technology, waste incineration, material corrosion. These include constantly updated data compilations, software systems and books that have been used worldwide for decades.

THERMOCHEM can supply following products:

THERMOCHEM services for thermodynamic calculations:

THERMOCHEM data banks:

  1. Thermochemical data of pure substances:
    a) Existing data base: Property data given in Ref. 2c und 3c (see References):
    Complete thermochemical data of 2518 pure substances (including 230 organic compounds) consisting of 3297 independent data sets describing the properties of the individual phases of substances.
    b) Current data base: Supplement to (a):
    Revised and extended data of 803 individual substances consisting of 1005 substance phases with 1089 data sets.
  2. Thermochemical data of aqueous solutions given in equiTherm V5.0 (Ref. 3d)
    Properties of neutral species and ions dissolved in water.
  3. Thermochemical data of free “gaseous” electrons as well as electrons in different electrode materials given in equiTherm V5.0 (Ref. 3d)
  4. Thermochemical data of gaseous ions given in equiTherm V5.0 (Ref. 3d)
  5. Thermochemical data of about 30 substances in dilute solution in solid and liquid iron and copper. These data are directly compatible to the data of pure elements.
  6. Table with calculation algorithm for the determination of interaction parameters for liquid iron (related to (5))

THERMOCHEM works with comprehensive thermodynamic data compilations which are periodically examined, revised and extended. The data sets specified above under in (1a) and (1b) include the data of almost all substances occurring in mass and energy transformation processes in metallurgy and inorganic chemistry including combustion and gasification of fuels and wastes. The data of electrons, ions and dissolved substances are represented in the same functional system as used for pure neutral substances so that the thermodynamic calculations applied to reactions between substances in different states are considerably simplified. This may simplify the work of engineers and scientists with a variety of technical tasks.

THERMOCHEM uses the following software systems for thermodynamic calculations:

Selected Publications


1a) I. Barin, O. Knacke
Thermochemical Properties of Inorganic Substances,
Springer Verlag, Berlin, Verlag Stahleisen, Düsseldorf 1973
1b) I. Barin, O. Knacke, O. Kubaschewski
Thermochemical Properties of Inorganic Substances,
Supplement, Springer Verlag, Berlin, Verlag Stahleisen, Düsseldorf 1977
2a) I. Barin
Thermochemical Data of Pure Substances,
VCH Verlagsgesellschaft, Weinheim 1989
2b) I. Barin et al.
Thermochemical Data of Pure Substances, revised 2nd edition,
VCH Verlagsgesellschaft, Weinheim 1993
2c) I.Barin et al.
Thermochemical Data of Pure Substances, revised 3rd edition
VCH Verlagsgesellschaft, Weinheim 1995

Software Systems, Data Bases

3a) I. Barin, G. Erikson, F. Sauert, M. Zeidler, W. Schmidt
equiTherm, Datenbank mit Programm für thermodynamische Berechnungen
VCH Verlagsgesellschaft, Weinheim 1989
3b) I. Barin, W. Schmidt, J. Schilling et al.
equiTherm, Databank and computer program for thermodynamic calculations
VCH Verlagsgesellschaft, Weinheim 1993
3c) equiTherm, Databank and computer program for thermodynamic calculations,
version 4.01, VCH Verlagsgesellschaft,
Weinheim 1995
3d) I. Barin, G. Erikson, W. Schmidt: equiTherm V5.0 for Windows,
Database and software package for thermodynamic calculations,
version 5.0, Scienceware - VCH Software, Münster, 1997

Applied Thermodynamics

4) I. Barin, R. Gallagher, B. Frassek, P. J. Spencer
Aufbau und Nutzung einer thermodynamischen Datenbank für anorganische Stoffe
Erzmetall 33 (1980) 226
5) I. Barin, O. Knacke
Simplified Thermochemical Functions for Tabulation,
Met. Transactions 5 B (1974) 1976
6) O. Kubaschewski, I. Barin
Phase Equilibria in Condensed Systems,
Pure and Applied Chemistry, 38 (1974) 469
7) P.J. Spencer, I. Barin
Computer generated phase diagrams,
Material in Engineering Applications, 1 (1979) 167
8) I. Barin, R. Gallagher, M. Lemperle
Calculation of predominance area diagrams and their use in extraction and process metallurgy, in "Industrial Use of Thermochemical Data", T. I. Barry (Editor)
National Physical Laboratory, The Chemical Society, Publ. No. 3, London 1979/80
10) I. Barin, O. Knacke, D. Neuschütz
Thermodynamische Gleichgewichte bei der Erzeugung von Reduktionsgasen, Berichte
des Betriebsforschungsinstitutes des Vereins Deutscher Eisenhüttenleute, Düsseldorf,
a) Nr. 86 (1970)
b) Nr. 166 (1971)

Reaction Kinetics

11) I. Barin, W. Schuler
On the kinetics of the chlorination of titanium dioxide in the presence of solid carbon,
Metal. Transactions B, 11 B (1980) 199
12) I. Barin, S. Leber, M. Lemperle
Influence of Metal Wustite Separation on the Reduction of Wustite with Hydrogen,
Steel Research (Arch. Eisenhüttenwes.), 56 (1985) 187
13) I. Barin, M. Modigell, and F. Sauert
Thermodynamics and Kinetics of Coal Gasification in a Liquid Iron Bath,
Metallurgical Transactions B, Vol. 18B (1987) pp. 347-353
14) I. Barin, M. Lemperle, I. Majewski, A. von Richthofen
Kinetics of Wustite Reduction with H2 and CO in Presence of Catalysts Separated from the Wustite
Proceedings of the Sixth International Iron and Steel Congress, Vol. 1, Fundamentals,
pp 66 - 74, Nagoya 1990, The Iron and Steel Institute of Japan (ISIJ)
15) M. Lemperle, M. Modigell, A. Knapp, H. Wilhelmi
Kinetics of metal sulfide evaporation in high temperature smelting processes,
TMS Technical paper, presented at the AIME Meeting 1986, USA,
Paper-No. A 86-58

Reaction Kinetics/Mass Transfer Phenomena

16) S. I. Pyun, I. Barin
Untersuchungen über die Kinetik des Kohlenstoffabbrandes aus den Teerdolomitsteinen mit gasförmigen Sauerstoff,
Radex Rundschau (1985), Heft 1/2, 554
17) K. Schwertfeger, I. Barin
Desulfurization of hot coal gas with lime,
in Erdöl und Kohle-Erdgas-Petrochemie vereinigt mit Brennstoff-Chemie,
46 (1993) 103 - 110


18) I. Barin, H. Barth, A. Yaman
Electrochemical investigations of the kinetics of gold cementation by zinc from cyanide solutions,
Erzmetall, 33 (1980) 399

Technical Processes

19) I. Barin, F. Sauert
On the thermodynamics and kinetics of cyclone smelting of sulphidic copper concentrates, in "Complex Sulphide Ores", M.J. Jones (Editor), pp. 133 - 198,
The Institution of Mining and Metallurgy, London 1980
20) I. Barin, M. Modigell, F. Sauert
Thermodynamics and Kinetics of Cyclone Smelting of Metal Sulphides,
in "Advances in Sulfide Smelting", Volume 1, Basic Principles, H.Y. Sohn, D.B. George, A.D. Zunkel (Editors),
pp. 257 -273, the Metallurgical Society of AIME, Warrendale
21) I. Barin, M. Modigell
Kinetics of dezincification and deoxidation of liquid copper with argon-hydrogen plasma jets,
Erzmetall, 39 (1986) 618
22) I. Barin, M. Modigell
Modelluntersuchungen zur Raffination von metallurgischen Schmelzen durch Aufblasen von Plasmastrahlen,
in "Elektroofentechnik in der Metallurgie",
Herausgegeben von GDMB, VCH Verlagsgesellschaft, Weinheim 1988
23) G. Henrich, I. Barin, H. Pook, W.D. Waldhecker, K. Yamamori, S. Okamura, D. Shimizu, K. Okane
Kohlevergasung im Eisenbad nach dem MIP-Prozeß, Chemie-Technik, 13 (1984) 45
24) I. Barin, G. Melcher, M. Modigell,
Principles of the Contop Process, Rate Phenomena in Cyclone Smelting with subsequent Slag Treatment,
in "Flash Reaction Process", Robertson, Sohn, Themelis (Editors),
pp. 125-144, Center for Pyrometallurgy Conference, University of Utah, Salt Lake City, Utah, 1988
25) M. Modigell, I. Barin
Rate Penomena in Top-Blowing Reactors,
in "Proceedings, Technological Advancesin Metallurgy", No. 7, Mefos, Boliden, Lulela, Sweden, 1988
26) I. Barin, M. Lemperle, M. Modigell
Smelting Reduction of Iron Ore,
Steel Research (Arch. Eisenhüttenwes.), 60 (1989) 120
27) I. Barin, R. Klefisch, M. Lemperle, M. Modigell
The Three Stage Process for Smelting Reduction of Iron Ore,
The Korean Institute of Metals, SRNC-90/Pohang 1990,
Conference Proceedings 1, New Smelting Reduction, pp. 361 - 370
28) I. Barin, H. Pook
Das KHD-Cormin-Verfahren zur thermischen Behandlung von Stäuben,
Vortrag Nr. 14, Rückstände aus der Müllverbrennung,
VGB-Kraftwerkstechnik GmbH, Essen 1991
29) I. Barin, H. Eipper, H. Igelbüscher, M. Modigell
Thermische Abfall- und Reststoffbehandlung in der Wirbelschicht mit angeschlossenem Heißgaszyklon,
in K.J. Thomé-Kozmiensky (Herausgeber) "Reaktoren zur thermischen Abfallbehandlung", EF-Verlag GmbH, Berlin 1993,
ISBN 3-924511-69-1
30) I. Barin, M. Modigell, F.-R. Zenz, B. Bussmann, B. Gondermann
Verbrennung von Klärschlamm-, Shredderleichtfraktion-Mischungen im Wirbelschichtofen mit angeschlossenem Heißgaszyklon,
Vortrag VDI-Bildungswerk 10.-11.05.93, München
31) I. Barin, M. Modigell, M. Mersmann
Verbrennung von Abfall- und Reststoffen im Wirbelschichtofen-Zyklon-System
Vortrag VDI Bildungswerk 21.-22.02.1994, Düsseldorf
32) Ihsan Barin, Pinar Gökcin, Tamer Atabarut
Coincineration of Different Wastes: Waste Utilization and Waste–To–Energy Systems,
„The Criton Curi International Symposium on Environmental Management in the Mediterranean Region, June 18-20, 1998, Antalya, Türkiye