Thermodynamic Modeling and Materials Data Engineering: (Data and Knowledge in a Changing World)

J.-P. CALISTE, A. TRUYOL AND J. WESTBROOK The Series, "Data and Knowledge in a Changing World", exemplifies CODATA's primary purpose of collecting, from widely different fields, a wealth of information on efficient exploitation of data for progress in science and technology and making that information available to scientists and engineers. A separate and complementary CODATA Reference Series will present Directories of compiled and evaluated data and Glossaries of data-related terms. The present book "Thermodynamic Modeling and Materials Data Engineering" discusses thermodynamic, structural, systemic and heuristic approaches to the modeling of complex materials behavior in condensed phases, both fluids and solids, in order to evaluate their potential applications. Itwas inspired by the Symposium on "Materials and Structural Properties" held during the 14th International CODATA Conference in Chambery, France. The quality of the contributions to this Symposium motivated us to present" a coherent book of interest to the field. Updated contributions inspired by Symposium discussions and selections from other CODATA workshops concerning material properties data and Computer Aided Design combine to highlight the complexity of material data issues on experimental, theoretical and simulation levels Articles were selected for their pertinence in three areas. Complex data leading to interesting developments and tools such as: - new developments in state equations and their applications, - prediction and validation of physical and energy data by group correlations for pure compounds, - modeling and prediction of mixture properties.

Table of Contents:
1: New Developments in State Equations and their Application.- The Extended Application of a TENSG, VI. Theoretical Method for Calculation of Gaseous Heat Capacity.- PVT Measurements of Methanol and its Specific Equation of State.- Enthalpy of Vaporization of N-Alkanes (From Nonane to Pentadecane) Experimental Results - Correlation.- Aims and Achievements of the Scientific Group Thermodata Europe.- First Principles Calculations of Binary Alloy Phase Diagrams.- Evaluation of Equations of State at High Pressure for Light Hydrocarbons.- 2: Predictions and Validation of Physical and Energy Data.- Thermochemical Mimicry.- Computer-Aided Inorganic Properties Estimation System.- Estimation of Physical Properties of Organic Compounds. A Comparison of Methods in the Case of Vapor Pressure Estimation.- Model for the Critical Evaluation of Solubility Data in Salt Systems.- On the Expert Thermodynamic Analysis OF Power Engineering Problems.- Liquid-Solid Transitions within Multiple Emulsions. Enthalpy and Temperature Data Applied to Mass Transfer Studies.- 3: Understanding Complex Systems.- Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics.- Surface Thermodynamics of Solid Materials by Inverse Gas Chromatography.- Differential Scanning Calorimetry (DSC) and Temperature Dependence of the Electrical Conductivity in the Ternary System: Water + CTAB + Phenol.- Thermodynamic Models for Monitoring Deoxidation Treatments and Controlling Inclusions in Steels.- A Technique for Studying the Particle Impact Phenomena in Plasma Spraying.- The Application of Thermodynamics to the Development of Processes and Materials.- 4: Computer-Aided-Design and New Materials.- Materials Data for the Era of Agile Manufacturing.- Materials Data Requirements for Computer Simulation IN Design and Manufacturing.- Microcomputer - Aided - Tomography of Composite Materials.- Modeling of the Viscoelastic Behavior of Non-Homogeneous Materials.- Modeling Studies of the Uniaxial Creep of a Brittle Matrix Composite.- The Intelligent Selection of Materials from a Design Specification.- Phase Diagram Calculations and the Optimization of High Speed Steel Compositions for Economic Powder Metallurgy Processing Routes.- Thermodynamic Approach to the Design of New Cermets Processed by Liquid Phase Sintering.- 5 : Synthesis and Application OF New Materials.- Preparation of Thin Films Using a Sol-Gel Method.- Aqueous Preparation of Chemically Homogeneous Multicomponent Silicate Precursors.- Synthesis of Barium Titanate by Reaction of Titanium Salts in Molten Alkali Metal Salts of Oxoacids of Nitrogen.- New Materials for (Bio)Chemical Recognition.- Ionic Recogniton Using Conducting Ceramics.- Synthesis of Macrocyclic Lactams in Organized Media.- Synthesis of Chromium Oxides from Aqueous Solutions.- 6 : Materials Structures and Behavior Modeling.- Defect Interactions: Electronic Transport and Statistical Thermodynamics in Nonstoichiometric Oxides.- Mechanical Response of Amorphous Polymers: ?+ß Mechanical Relaxations, Plastic Deformation, Creep Test and Stress Relaxation.- Modeling of Anisotropic Coalescence of ?? in Superalloys.- Database-Related Standardization to Describe Experimental Results of Thermophysical Properties of Solids.- Material Data of Thin Interlayers by an Inverse Method: the Case of a Constitutive Law of Brazes.- Relations Between Fractal Models of Some Oxide Surface Shapes and Their Optical Properties.- Temperature Distributions in Adiabatic Shear Bands in Steel.- Authors Index.