Ebook: Thermodynamic Modeling and Materials Data Engineering

Recent developments in computer-aided modeling and simulation of complex materials systems involve three components.
First, those basic tools of thermodynamics, state equations, must be revisited. Second, the new physical parameters of materials modeling require the increased data precision obtainable by recent physical and analytical instrumentation. Finally, we urgently need to create highly specialized databases as tools for quality assessment, correlation and prediction.
This book includes concrete examples in metalurgy, polymers, composites, solutions and gels - all currently relevant and important for materials scientists and engineers. It examines the behavior of new materials and their complex synthesis processes. The growing importance of CAD methodology in Material Sciences is clearly identified. CAD contributions are viewed here dynamically, e.g. in the context of the materials life cycle.

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Recent developments in computer-aided modeling and simulation of complex materials systems involve three components.
First, those basic tools of thermodynamics, state equations, must be revisited. Second, the new physical parameters of materials modeling require the increased data precision obtainable by recent physical and analytical instrumentation. Finally, we urgently need to create highly specialized databases as tools for quality assessment, correlation and prediction.
This book includes concrete examples in metalurgy, polymers, composites, solutions and gels - all currently relevant and important for materials scientists and engineers. It examines the behavior of new materials and their complex synthesis processes. The growing importance of CAD methodology in Material Sciences is clearly identified. CAD contributions are viewed here dynamically, e.g. in the context of the materials life cycle.

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Recent developments in computer-aided modeling and simulation of complex materials systems involve three components.
First, those basic tools of thermodynamics, state equations, must be revisited. Second, the new physical parameters of materials modeling require the increased data precision obtainable by recent physical and analytical instrumentation. Finally, we urgently need to create highly specialized databases as tools for quality assessment, correlation and prediction.
This book includes concrete examples in metalurgy, polymers, composites, solutions and gels - all currently relevant and important for materials scientists and engineers. It examines the behavior of new materials and their complex synthesis processes. The growing importance of CAD methodology in Material Sciences is clearly identified. CAD contributions are viewed here dynamically, e.g. in the context of the materials life cycle.
Content:
Front Matter....Pages I-X
The Extended Application of a TENSG, VI. Theoretical Method for Calculation of Gaseous Heat Capacity....Pages 1-10
PVT Measurements of Methanol and its Specific Equation of State....Pages 11-20
Enthalpy of Vaporization of N-Alkanes (from Nonane to Pentadecane). Experimental Results - Correlation....Pages 21-32
Aims and Achievements of the Scientific Group Thermodata Europe....Pages 33-38
First Principles Calculations of Binary Alloy Phase Diagrams....Pages 39-52
Evaluation of Equations of State at High Pressure for Light Hydrocarbons....Pages 53-70
Thermochemical Mimicry....Pages 71-78
Computer-Aided Inorganic Properties Estimation System....Pages 79-84
Estimation of Physical Properties of Organic Compounds. A Comparison of Methods in the Case of Vapor Pressure Estimation....Pages 85-94
Model for the Critical Evaluation of Solubility Data in Salt Systems....Pages 95-108
On the Expert Thermodynamic Analysis of Power Engineering Problems....Pages 109-114
Liquid-Solid Transitions Within Multiple Emulsions. Enthalpy and Temperature Data Applied to Mass Transfer Studies....Pages 115-128
Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics....Pages 129-134
Surface Thermodynamics of Solid Materials by Inverse Gas Chromatography....Pages 135-142
Differential Scanning Calorimetry (DSC) and Temperature Dependence of the Electrical Conductivity in the Ternary System: Water + CTAB + Phenol....Pages 143-150
Thermodynamic Models for Monitoring Deoxidation Treatments and Controlling Inclusions in Steels....Pages 151-160
A Technique for Studying the Particle Impact Phenomena in Plasma Spraying....Pages 161-168
The Application of Thermodynamics to the Development of Processes and Materials....Pages 169-182
Materials data for the Era of Agile Manufacturing....Pages 183-188
Materials Data Requirements for Computer Simulation in Design and Manufacture....Pages 189-224
Microcomputer - Aided - Tomography of Composite Materials....Pages 225-232
Modeling of the Viscoelastic Behavior of Non-Homogeneous Materials....Pages 233-242
Modeling Studies of the Uniaxial Creep of a Brittle Matrix Composite....Pages 243-250
The Intelligent Selection of Materials from a Design Specification....Pages 251-254
Phase Diagram Calculations and the Optimization of High Speed Steel Compositions for Economic Powder Metallurgy Processing Routes....Pages 255-262
Thermodynamic Approach to the Design of New Cermets Processed by Liquid Phase Sintering....Pages 263-272
Preparation of Thin Films Using a Sol-Gel Method....Pages 273-282
Aqueous Preparation of Chemically Homogeneous Multicomponent Silicate Precursors....Pages 283-288
Synthesis of Barium Titanate by Reaction of Titanium Salts in Molten Alkali Metal Salts of Oxoacids of Nitrogen....Pages 289-292
New Materials for (Bio)Chemical Recognition....Pages 293-304
Ionic Recognition Using Conducting Ceramics....Pages 305-312
Synthesis of Macrocyclic Lactams in Organized Media....Pages 313-320
Synthesis of Chromium Oxides from Aqueous Solutions....Pages 321-326
Defect Interactions: Electronic Transport and Statistical Thermodynamics in Nonstoichiometric Oxides....Pages 327-334
Mechanical Response of Amorphous Polymers: ? + ? Mechanical Relaxations, Plastic Deformation, Creep Test and Stress Relaxation....Pages 335-342
Modeling of Anisotropic Coalescence of ?’ in Superalloys....Pages 343-348
Database-Related Standardization to Describe Experimental Results on the Thermophysical Properties of Solids....Pages 349-354
Materials Data for Thin Interlayers by an Inverse Method: The Case of a Constitutive Law of Brazes....Pages 355-362
Relations Between Fractal Models of Some Oxide Surface Shapes and Their Optical Properties....Pages 363-370
Temperature Distributions in Adiabatic Shear Bands in Steel....Pages 371-376
Back Matter....Pages 377-398

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Recent developments in computer-aided modeling and simulation of complex materials systems involve three components.
First, those basic tools of thermodynamics, state equations, must be revisited. Second, the new physical parameters of materials modeling require the increased data precision obtainable by recent physical and analytical instrumentation. Finally, we urgently need to create highly specialized databases as tools for quality assessment, correlation and prediction.
This book includes concrete examples in metalurgy, polymers, composites, solutions and gels - all currently relevant and important for materials scientists and engineers. It examines the behavior of new materials and their complex synthesis processes. The growing importance of CAD methodology in Material Sciences is clearly identified. CAD contributions are viewed here dynamically, e.g. in the context of the materials life cycle.
Content:
Front Matter....Pages I-X
The Extended Application of a TENSG, VI. Theoretical Method for Calculation of Gaseous Heat Capacity....Pages 1-10
PVT Measurements of Methanol and its Specific Equation of State....Pages 11-20
Enthalpy of Vaporization of N-Alkanes (from Nonane to Pentadecane). Experimental Results - Correlation....Pages 21-32
Aims and Achievements of the Scientific Group Thermodata Europe....Pages 33-38
First Principles Calculations of Binary Alloy Phase Diagrams....Pages 39-52
Evaluation of Equations of State at High Pressure for Light Hydrocarbons....Pages 53-70
Thermochemical Mimicry....Pages 71-78
Computer-Aided Inorganic Properties Estimation System....Pages 79-84
Estimation of Physical Properties of Organic Compounds. A Comparison of Methods in the Case of Vapor Pressure Estimation....Pages 85-94
Model for the Critical Evaluation of Solubility Data in Salt Systems....Pages 95-108
On the Expert Thermodynamic Analysis of Power Engineering Problems....Pages 109-114
Liquid-Solid Transitions Within Multiple Emulsions. Enthalpy and Temperature Data Applied to Mass Transfer Studies....Pages 115-128
Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics....Pages 129-134
Surface Thermodynamics of Solid Materials by Inverse Gas Chromatography....Pages 135-142
Differential Scanning Calorimetry (DSC) and Temperature Dependence of the Electrical Conductivity in the Ternary System: Water + CTAB + Phenol....Pages 143-150
Thermodynamic Models for Monitoring Deoxidation Treatments and Controlling Inclusions in Steels....Pages 151-160
A Technique for Studying the Particle Impact Phenomena in Plasma Spraying....Pages 161-168
The Application of Thermodynamics to the Development of Processes and Materials....Pages 169-182
Materials data for the Era of Agile Manufacturing....Pages 183-188
Materials Data Requirements for Computer Simulation in Design and Manufacture....Pages 189-224
Microcomputer - Aided - Tomography of Composite Materials....Pages 225-232
Modeling of the Viscoelastic Behavior of Non-Homogeneous Materials....Pages 233-242
Modeling Studies of the Uniaxial Creep of a Brittle Matrix Composite....Pages 243-250
The Intelligent Selection of Materials from a Design Specification....Pages 251-254
Phase Diagram Calculations and the Optimization of High Speed Steel Compositions for Economic Powder Metallurgy Processing Routes....Pages 255-262
Thermodynamic Approach to the Design of New Cermets Processed by Liquid Phase Sintering....Pages 263-272
Preparation of Thin Films Using a Sol-Gel Method....Pages 273-282
Aqueous Preparation of Chemically Homogeneous Multicomponent Silicate Precursors....Pages 283-288
Synthesis of Barium Titanate by Reaction of Titanium Salts in Molten Alkali Metal Salts of Oxoacids of Nitrogen....Pages 289-292
New Materials for (Bio)Chemical Recognition....Pages 293-304
Ionic Recognition Using Conducting Ceramics....Pages 305-312
Synthesis of Macrocyclic Lactams in Organized Media....Pages 313-320
Synthesis of Chromium Oxides from Aqueous Solutions....Pages 321-326
Defect Interactions: Electronic Transport and Statistical Thermodynamics in Nonstoichiometric Oxides....Pages 327-334
Mechanical Response of Amorphous Polymers: ? + ? Mechanical Relaxations, Plastic Deformation, Creep Test and Stress Relaxation....Pages 335-342
Modeling of Anisotropic Coalescence of ?’ in Superalloys....Pages 343-348
Database-Related Standardization to Describe Experimental Results on the Thermophysical Properties of Solids....Pages 349-354
Materials Data for Thin Interlayers by an Inverse Method: The Case of a Constitutive Law of Brazes....Pages 355-362
Relations Between Fractal Models of Some Oxide Surface Shapes and Their Optical Properties....Pages 363-370
Temperature Distributions in Adiabatic Shear Bands in Steel....Pages 371-376
Back Matter....Pages 377-398
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