Thermodynamic Data: Systematics and Estimation

✍ Scribed by A. G. Kalinichev, K. Heinzinger (auth.), Surendra K. Saxena (eds.)

• Publisher: Springer-Verlag New York
• Year: 1992
• Tongue: English
• Leaves: 379
• Series: Advances in Physical Geochemistry 10
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-xiii
Computer Simulations of Aqueous Fluids at High Temperatures and Pressures....Pages 1-59
Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures....Pages 60-78
Equations of State of Fluids at High Temperature and Pressure (Water, Carbon Dioxide, Methane, Carbon Monoxide, Oxygen, and Hydrogen)....Pages 79-97
Thermodynamic Properties of Minerals: Macroscopic and Microscopic Approaches....Pages 98-131
Thermodynamics of Silicate Melts: Configurational Properties....Pages 132-161
Crystal Chemical and Energetic Characterization of Solid Solution....Pages 162-193
A Structure Energy Model for C2/c Pyroxenes in the System Na-Mg-Ca-Mn-Fe-Al-Cr-Ti-Si-O....Pages 194-238
Practical Problems in Calculating Thermodynamic Functions for Crystalline Substances from Empirical Force Fields....Pages 239-263
Predictions of the Entropies of Molecules and Condensed Matter....Pages 264-271
Systematics of Bonding Properties and Vibrational Entropy in Compounds....Pages 272-282
Phonon Density of States and Thermodynamic Properties of Minerals....Pages 283-314
Thermal Expansion Studies of (Mg,Fe) 2 SiO 4 -Spinels Using Synchrotron Radiation....Pages 315-334
Back Matter....Pages 335-367

✦ Subjects

Mineralogy; Geophysics/Geodesy; Physical Chemistry