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Meeting Materials Science & Technology 2017
Symposium Phase Stability, Diffusion Kinetics, and Their Applications (PSDK-XII)
Presentation Title Application Examples of Thermochemical Process Simulation Using Simusage - Introducing Current Projects from Metallurgy and Combustion Technology
Author(s) Stephan Petersen, Klaus Hack, Peter Monheim, Piotr R. Scheller, Michael Müller, Matthias Dohrn, Sabrine Khadhraoui
On-Site Speaker (Planned) Stephan Petersen
Abstract Scope SimuSage, GTT-Technologies’ component library for rapid process modeling, is used in a variety of applications and research projects from the area of thermochemical process simulation. Based on ChemApp, the programmer’s library which permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated extensive property balances, it enables the creation of flowsheeting software for process simulation and optimization. Due to its design as an object-oriented set of both visual and non-visual components, as well as its flexibility and extensibility, it is used both in the simulation of complex steady-state and dynamic processes. A selection of current projects from metallurgy and combustion technology employing SimuSage is presented: a model for the inclusion control in steel during ladle treatment (ICSModel); a multi-stage model for the investigation of deposit formation in coal fired power plants (VerSi); dynamic online monitoring and end-point control of dephosphorization in the BOF converter process (BOFdePhos).
Proceedings Inclusion? Definite: At-meeting proceedings


A Regular Solution Model for a Single-phase High Entropy and Enthalpy Alloy
A Thermodynamic Model for Carbonaceous Electrodes
Application Examples of Thermochemical Process Simulation Using Simusage - Introducing Current Projects from Metallurgy and Combustion Technology
Ash Behavior in Biomass Combustion and Global Thermodynamic Equilibrium Analysis
Australian Impact of SOLGASMIX
Beyond Traditional CALPHAD Databases
Binder Removal Modeling: Utilizing Thermogravimetric Analysis (TGA) for Kinetic Parameter Determination
CALPHAD Assessment of the Carbon-Hafnium-Zirconium System
Characterization of the Metatectic Reaction in the Iron-boron System
Constrained Gibbs Energy Models for Rate-controlled and Partitionless Phase Transformation Systems
Development of a Mg Diffusivity Database Using Diffusion Multiples and Liquid-Solid Diffusion Couples
Development of a Thermodynamic Database for Refractory Boride, Carbide, Nitride and Silicide Systems
Diffusivity Analysis with Steep Concentration Gradient
Dissolution of Secondary Phases in Al Alloys Using DICTRA Simulations
Effect of Convection on Phase Selection and Interface Stability in Directional Solidification of Peritectic Alloys
Experimental Demonstration of Simultaneous Measurement of Isotope-free Tracer and Interdiffusion Coefficients
Experimental Studies and Thermodynamic Modeling of the Phase Equilibria of Corrosive Alkali-lead Halides in Combustion of Waste-derived Fuels
Exsolution of Solutes from Particles Formed by High-temperature Gas-to-Particle Conversion Processes
FactSage and Phase Stability
FACTSAGE Modeling Of Mineralogical Composition of Steelmaking Slags and the Coupling to the Use of Slags for Construction Purposes
First-principles Calculations of Factors Contributing to Non-dilute Impurity Diffusion Coefficients in Metals
Gibbs-energy Minimization in FactSage
Grain Growth and Precipitate Coarsening during Ultrasonic Welding of Nanocrystalline Alloys
High Entropy Alloys and the Search for 3-phase Miscibility Gaps
Improvement of a Mobility Database for the γ Phase in the Co-rich Co-Al-W-Ni System
Influence of Thermodynamics and Diffusion on Reaction Mechanisms during Gas/Solid Reactions
Integrated Experimental and Modelling Approach to the Thermodynamic Database Development for Multi-component Metallurgical and Recycling Systems
Large-scale Comparison between ab Initio and CalPhaD Phase Stabilities
Liquid-solid Diffusion in Liquid Aluminum/Stainless Steel
Microstructural Evolution during Precipitation Hardening of Al-Cu Alloys with Phase-field Crystal Model
Multicomponent Diffusion Mobility Descriptions for Co Based Superalloys
Optimization of Compositions and Physical Properties of Salt Systems for Latent Heat Storage in Thermal Solar Energy Applications
Primary Crystallization of Al Nanocrystals in a Al88Y7Fe5 Metallic Glass: Thermodynamic and Kinetic Analyses
Quantitative Defect Chemistry Analysis and Electronic Conductivity Prediction Of (La0.8Ca0.2)0.95FeO3±δPerovskite
Re-assessment of the ZrO2-Y2O3 (YSZ) System Thermodynamic Database
Reaction between High Al Steel and Mold Flux during Continuous Casting: Experiment and Kinetic Simulation Using Thermodynamic Database
Scheil-Gulliver Constituent Diagrams
Search for New Rare Earth-based Alloys
Simulations of Precipitation Kinetics: Elastic Stress Effect and Non-spherical Particles
Structure Evolution, Thermodynamic and Kinetic Properties of Liquid Ni-Al: An ab Initio Molecular Dynamics StudyStructure Evolution, Thermodynamic and Kinetic Properties of Liquid Ni-Al: An ab Initio Molecular Dynamics Study
The Transformation of Bubbles in Glass Melts
Thermochemical Modeling in the Development of Advanced Nuclear Fuels
Thermodynamic Analyzing the Effect of Intermetallic Compounds on Thermal Diffusivity of Mg-La-Zr Alloys
Thermodynamic Database for the Co-Al-W-Ni-Ti-Ta-Cr-based Superalloys
Thermodynamic Optimization of the Na2O-B2O3-SiO2 System
Thermodynamic Simulation on the Chemical Stability of (La0.8Sr0.2)0.98CrxFe1-xO3±δ
Thermodynamics and Kinetics Studies of the Zr-O System from First-principles Calculations
Thermodynamics of the Mn-Ni-Sb-Yb System and Implications for Interface Stability between Yb14MnSb11 Compound and Ni Electrode
Understanding and Control of Phase Separation in Synthesis of Nanocrystalline TaxHf1-xC Powders
In Situ Synchrotron Studies and Modelling of Austenitisation Kinetics during Continuous Heating in Hypereutectoid Steels

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