Advances in Molten Salt Chemistry

The first chapter of this volume deals with computer simulation of molten salt behavior by molecular dynamics calculations. The next four chapters are reviews of experimental work: Chapter 2 deals with the solubility of nonre- active gases in molten salts Chapter 3 with various types of organic reactions in molten tetrachloroaluminates Chapter 4 with techniques for the study of molten fluorides and Chapter 5 with the physical and chemical properties of thiocyanate melts. The last chapter is a collection of phase diagrams for binary and ternary fluoride systems. J. B. G. M. G. P. S. v CONTENTS Chapter 1 MOLECULAR DYNAMICS CALCULATIONS ON MOLTEN IONIC SALTS L. V. Woodcock 1. Introduction. . 4 2. Intermolecular Forces in Molten Salts 4 2.1. True and Effective Pair Potentials 2.2. Semiempirical Models 6 3. Computational Techniques 13 3.1. Molecular Dynamics Simulation 13 3.2. The Monte Carlo Method 15 3.3. Electrostatic Summations . . 18 4. Calculation of Physical Properties 23 4.1. Equilibrium Properties . 23 4.2. Transport Coefficients 27 4.3. Spectroscopic Properties 32 5. Applications...35 5.1. Studies of Interionic Forces. 35 5.2. Microstructure and Mechanisms 40 5.3.Interpretation of Experimental Observables 50 5.4. Reappraisal of Molten Salt Theories . 64 70 6. Conclusions 7. References. 72 vii Contents viii Chapter 2 GAS SOLUBILITY IN MOLTEN SALTS P. Field 1. Introduction 75 2. Experimental Techniques 78 3. Solution Thermodynamics.