Thermodynamic Data

With the rapid development of fast processors, the power of a mini-super­ computer now exists in a lap-top box. Quite sophisticated techniques are be­ coming accessible to geoscientists, thus making disciplinary boundaries fade. Chemists and physicists are no longer shying away from computational mineral­ ogical and material science problems "too complicated to handle." Geoscientists are willing to delve into quantitative physico-chemical methods and open those "black boxes" they had shunned for several decades but with which had learned to live. I am proud to present yet another volume in this series which is designed to break the disciplinary boundaries and bring the geoscientists closer to their chemist and physicist colleagues in achieving a common goal. This volume is the result of an international collaboration among many physical geochemists (chemists, physicists, and geologists) aiming to understand the nature of material. The book has one common theme: namely, how to determine quantitatively through theory the physico-chemical parameters of the state of a solid or fluid.

Contenu

1. Computer Simulations of Aqueous Fluids at High Temperatures and Pressures.- 2. Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures.- 3. Equations of State of Fluids at High Temperature and Pressure (Water, Carbon Dioxide, Methane, Carbon Monoxide, Oxygen, and Hydrogen).- 4. Thermodynamic Properties of Minerals: Macroscopic and Microscopic Approaches.- 5. Thermodynamics of Silicate Melts: Configurational Properties.- 6. Crystal Chemical and Energetic Characterization of Solid Solution.- 7. A Structure Energy Model for C2/c Pyroxenes in the System Na-Mg-Ca-Mn-Fe-Al-Cr-Ti-Si-O.- 8. Practical Problems in Calculating Thermodynamic Functions for Crystalline Substances from Empirical Force Fields.- 9. Predictions of the Entropies of Molecules and Condensed Matter.- 10. Systematics of Bonding Properties and Vibrational Entropy in Compounds.- 11. Phonon Density of States and Thermodynamic Properties of Minerals.- 12. Thermal Expansion Studies of (Mg, Fe)2SiO4-Spinels Using Synchrotron Radiation.