Note: Chemical Thermodynamics For Industry -- Contents -- Chapter 1 Non-Equilibrium Thermodynamics for Industry -- 1 What Can Non-Equilibrium Thermodynamics Offer? -- 2 Developments and Status of NET -- 3 NET Applied to Phase Transitions -- 4 NET Equations for Distillation Columns -- 5 The Second Law Optimal Path of Operation -- 6 Second Law Optimal Distillation Columns -- 7 Second Law Optimal Chemical Reactors -- 8 Conclusions -- Acknowledgement -- References -- Chapter 2 A Modelling Technique for Non-equilibrium Metallurgical Processes Applied to the LD Converter -- 1 Introduction -- 2 Process Model Development -- 3 Modelling Tool -- 4 Simulation Results -- 5 Conclusions -- 6 List of Symbols -- References -- Chapter 3 Multiphase Thermodynamics of Pulp Suspensions -- 1 Introduction -- 2 Fibres in Aqueous Solution -- 3 Fibre-Ion Interactions -- 3.1 Donnan Equilibrium -- 3.2 Specific Interactions -- 4 Solid and Gaseous Phases -- 5 General Gibbs Energy Model -- 6 Discussion -- References -- Chapter 4 Reactive Distillation -- 1 Introduction -- 2 Thermodynamics -- 2.1 Phase Equilibrium -- 2.2 Chemical Equilibrium -- 3 Technical Application of Reactive Distillation -- 3.1 Introduction -- 3.2 Process Synthesis -- 3.3 Process Design and Optimization -- 3.4 Limitations of the Methods for Synthesis and Design, the Scale-up Problem -- 3.5 Choice of Equipment -- 4 Conclusions -- References -- Chapter 5 Thermodynamic Properties from Quantum Chemistry -- 1 Introduction -- 2 Quantum Mechanical Computation of Force Fields for Molecular Simulation -- 3 Approximate Quantum Mechanical Calculation of Thermodynamic Properties -- 4 Conclusions -- References -- Chapter 6 Thermodynamics of Natural Gas Clathrate Hydrates -- 1 Introduction -- 2 What are Natural Gas Clathrate Hydrates? -- 3 Development of Hydrate Thermodynamics -- 3.1 Discovery and Academic Interest. , 3.2 Thermodynamics Driven by Discovery in Flowlines -- 3.3 Thermodynamics Driven by Hydrates Outside Flowlines -- 4 Hydrate Thermodynamics -- 4.1 The Hydrate Phase Diagram -- 4.2 The Most Important Advance: The Statistical Thermodynamic Model -- 5 Hydrate Challenges for the Future: Reversible and Irreversible Thermodynamics -- References -- Chapter 7 Ionic Liquids in Separation Processes -- 1 Introduction -- 2 Thermal Separation Processes Using a Selective Solvent as Separating Agent -- 2.1 Extractive Distillation -- 2.2 Liquid-Liquid Extraction -- 2.3 Absorption -- 3 Thermodynamic Fundamentals -- 3.1 Vapor-Liquid Equilibrium (VLE) -- 3.2 Liquid-Liquid Equilibrium (LLE) -- 3.3 Gas-Liquid Equilibrium (GLE) -- 4 Selection of Selective Solvents -- 5 Thermophysical Properties Required for Selective Solvents -- 6 Ionic Liquids -- 7 Results -- 8 Conclusion -- Acknowledgement -- References -- Chapter 8 Spectrocalorimetric Screening for Complex Process Optimization -- 1 Reaction Calorimetry: General Aspects -- 2 Instrument -- 3 Particularities of Anionic Polymerization of Lactams in Organic Media -- 4 Spectro-Calorimetric Investigation Under Isothermal Conditions -- 4.1 The Manner of Contacting the Catalytic Species -- 4.2 Effect of the Catalyst Nature -- 4.3 Stirring Level -- 5 Non-Isothermal Reaction Calorimetry -- 6 Conclusion -- References -- Chapter 9 Microcalorimetry for the Pharmaceutical Industry -- 1 Introduction -- 2 Stability Determinations -- 3 Characterisation of Physical Form/Amorphous Content -- 4 Drug/Receptor Studies by Titration Calorimetry (ITC) -- 5 Multiple Miniature Calorimeters and their Potential -- 6 Conclusions -- References -- Chapter 10 Isothermal Flow-Microcalorimetry: Principles and Applications for Industry -- 1 Introduction -- 2 Theory -- 3 Flow Calorimeter Design -- 3.1 Solution-Phase Flow Calorimeters. , 3.2 Gaseous-Phase Flow Calorimeters -- 4 Flow Calorimetric Equations -- 5 Validation of Flow-Through Microcalorimeters -- 6 A Simple Flow Calorimetric Experiment -- 6.1 Experimental Protocol -- 6.2 Determination of Thermodynamic and Kinetic Parameters from Calorimetric Data -- 7 Further Applications of Flow Microcalorimetry -- 8 Conclusions -- References -- Chapter 11 Transport Properties and Industry -- 1 Introduction -- 2 Measurements -- 2.1 Viscosity -- 2.2 Thermal Conductivity -- 2.3 Diffusion Coefficient -- 3 Theoretical Predictions -- 4 International Dimension -- 5 Databases -- 6 Future -- References -- Chapter 12 Micro- and Nano-particles Production Using Supercritical Fluids -- 1 Introduction -- 2 Experimental Apparatus for SAS Processing -- 2.1 Experimental Procedure -- 3 SAS Fluidodynamics, Mass Transfer and Thermodynamics -- 4 Relationship between Particles Morphology and High-Pressure VLEs -- 4.1 Experimental Evidences -- 5 System Modifications Induced by the Presence of Solute -- 6 Conclusions -- References -- Chapter 13 Calorimetric Measurements of Thermophysical Properties for Industry -- 1 Introduction -- 2 Heat Capacities -- 2.1 Heat Capacities of Gases -- 2.2 Heat Capacities of Liquids -- 3 Bulk Thermomechanical Properties -- 3.1 In Extended Ranges of T and p -- 3.2 In the Vicinity of the Critical Point -- 4 Phase Transition Thermal Properties -- 4.1 Fusion/Crystallization -- 4.2 Glass Transition Temperature -- 5 Conclusion -- References -- Chapter 14 Plastic Recycling -- 1 Introduction -- 2 Cost of Recycling -- 3 Thermodynamic Considerations -- 4 Polymer Production -- 5 Recycling Schemes -- 6 Energetic Considerations -- References -- Chapter 15 Industry Perspective on the Economic Value of Applied Thermodynamics and the Unmet Needs of AspenTech Clients -- 1 Economic Impact of Applied Thermodynamics. , 2 Applied Thermodynamics System -- 3 Elements of an Applied Thermodynamics System -- 3.1 Calculation Engine -- 3.2 Analysis Tools -- 3.3 Programmable Interfaces -- 3.4 Deployment Tools -- 4 Industrial Applications -- 4.1 Phase Equilibrium Modeling for Nylon-6 Process Simulation -- 4.2 Quickly Screen Solvents for Organic Solids -- 5 Quantitative Cost-Benefit Assessments -- 6 Unmet Needs of AspenTech Clients -- 6.1 Estimation Methods for Pure Compound Properties -- 6.2 Cubic Equations-of-State -- 6.3 Activity Coefficient Models -- 6.4 Modeling Electrolyte Systems -- 6.5 Modeling Polymer Systems -- 6.6 Data Packages -- 6.7 Equilibrium Calculations -- 6.8 Transport and Interfacial Properties -- 6.9 Model Deployment -- 7 Conclusion -- References -- Chapter 16 Thermodynamics of New Materials -- 1 Introduction -- 2 Ceramic Membranes for Oxygen Separation and Catalytic Partial Oxidation of Hydrocarbons -- 2.1 Transport and Defect Thermodynamics in Membrane Materials -- 2.2 Oxygen Permeation -- 2.3 Stability of Membrane Materials -- 2.4 Conclusion -- 3 Solid Oxide Fuel Cells -- 3.1 Fuel Cells -- 3.2 Electrolytes for Solid Oxide Fuel Cells -- 3.3 Lanthanum Gallates -- 3 Conclusion -- References -- Chapter 17 Thermodynamic Prediction of the Formation and Composition Ranges of Metastable Coating Structures in PVD Processes -- 1 Introduction -- 2 (Ti,Al)N Coatings -- 2.1 Metastable → Stable Structural Transformation Energies for Nitride and Carbide Phases -- 3 Al2O3-AlN Coatings -- 4 Summary -- References -- Chapter 18 Thermodynamics of the Nano-Sized Particles -- 1 Introduction -- 2 Gibbs Energy in Small Particle Systems -- 3 Calculation of Nano-Sized Phase Diagrams of Binary Alloys -- 4 Concluding Remarks -- References -- Chapter 19 Thermodynamics of Electrolyte Systems of Industry -- 1 Standard States and Chemical Potentials -- 1.1 Ionic Mean Properties. , 2 Activity Coefficient Models -- 3 Equilibrium Calculations -- 3.1 Speciation Equilibrium -- 3.2 Vapor-Liquid Equilibrium -- 3.3 Solid-Liquid Equilibrium -- 3.4 Liquid-Liquid Equilibrium -- 4 Phase Diagrams -- 5 Density -- 6 Viscosity -- References -- Chapter 20 Thermodynamics of Crystallization -- 1 Introduction -- 2 Pure Component Phase Behavior -- 3 Binary Solid-Liquid Equilibria -- 3.1 Systems that Form Solid Solutions -- 3.2 Systems that Exhibit Eutectic Behavior -- 4 Ternary Solid-Liquid Equilibria -- 4.1 Systems that Form Solid Solutions -- 4.2 Eutectic Systems -- 5 Solid-Fluid Equilibria -- 6 Kinetics of Dissolution and Crystal Growth -- 7 Summary -- References -- Chapter 21 Thermodynamics of Adsorption -- 1 Introduction -- 2 Adsorption Isotherm and Equation of State -- 3 Thermodynamic Functions -- 4 Mixtures -- 5 Example -- 6 Summary -- References -- Chapter 22 Mesoscopic Non-equilibrium Thermodynamics of Polymer Crystallization -- 1 Non-Equilibrium Thermodynamics and the Mesoscopic Level of Description -- 1.1 Meso-Structures -- 1.2 Mesoscopic Non-Equilibrium Thermodynamics(MNET) -- 2 Polymer Crystallization -- 3 The Mesoscopic Non-Equilibrium Thermodynamics Approach to Polymer Crystallization -- 3.1 Mesoscopic Non-Equilibrium Thermodynamics of Activated Processes -- 3.2 Polymer Crystallization -- 4 Conclusions -- References -- Chapter 23 Applied Thermodynamics for Petroleum Fluids in the Refining Industry -- 1 Introduction -- 2 Composition of Petroleum -- 3 Characterization of Petroleum and its Fractions -- 3.1 Measured Data -- 3.2 Calculated Parameters -- 3.3 Pseudo-Components Characterization -- 4 Thermo-Physical Property Prediction Methods -- 4.1 Enthalpy -- 4.2 P-V-T Relationship -- 4.3 Vapour-Liquid Equilibria (Including Vapour Pressure) -- 5 Codes and Data Sources -- 6 Future Trends -- References -- Subject Index.

Note: Contract no. BMBF 08 G35 27 9 , Engl. title: Development of a factual data base for pure component properties , Differences between the printed and electronic version of the document are possible