By L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)
The first bankruptcy of this quantity bargains with computing device simulation of molten salt habit by way of molecular dynamics calculations. the following 4 chapters are stories of experimental paintings: bankruptcy 2 offers with the solubility of nonre energetic gases in molten salts, bankruptcy three with a variety of different types of natural reactions in molten tetrachloroaluminates, bankruptcy four with suggestions for the research of molten fluorides, and bankruptcy five with the actual and chemical homes of thiocyanate melts. The final bankruptcy is a set of section diagrams for binary and ternary fluoride platforms. J. B., G. M., G. P. S. v CONTENTS bankruptcy 1 MOLECULAR DYNAMICS CALCULATIONS ON MOLTEN IONIC SALTS L. V. Woodcock 1. creation. . four 2. Intermolecular Forces in Molten Salts four 2.1. precise and powerful Pair Potentials 2.2. Semiempirical versions 6 three. Computational ideas thirteen 3.1. Molecular Dynamics Simulation thirteen 3.2. The Monte Carlo process 15 3.3. Electrostatic Summations . . 18 four. Calculation of actual houses 23 4.1. Equilibrium houses . 23 4.2. delivery Coefficients 27 4.3. Spectroscopic houses 32 five. functions. . . . . . . . 35 5.1. experiences of Interionic Forces. 35 5.2. Microstructure and Mechanisms forty 5.3. Interpretation of Experimental Observables 50 5.4. Reappraisal of Molten Salt Theories . sixty four 70 6. Conclusions 7. References. seventy two vii Contents viii bankruptcy 2 gasoline SOLUBILITY IN MOLTEN SALTS P. box 1. advent seventy five 2. Experimental ideas seventy eight three. answer Thermodynamics.
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Additional info for Advances in Molten Salt Chemistry: Volume 3
Woodcock All the necessary information concerning the time dependence of the microstructure is available from MD calculations, but there is difficulty in presenting the necessary distance and time dependence together. Some progress is being made by J. W. E. Lewis (Figs. 12-14) in the application of computer graphics to the three-dimensional representation of displacement-time probability functions. The minimum information of any value is the mean-squared displacement Llr 2 (t) curves shown in Fig.
16), the convergence of the integral is seen to be remarkably slow, but, in contrast to ionic lattices, it is definite. 2. Phase Transitions The V- T diagram of the condensed phases of KCI at negligible pressures calculated from MD data is shown in Fig. 17. It is likely that the application of computer "experiments" to supercooled liquids and the vitreous state will become increasingly important, particularly when more complex real glassforming salts are simulated. It is worthwhile, therefore, to consider some of the conceptual aspects of applying computer simulation to supercooled liquids and the vitreous state.
61) and (68) with MD data should provide a detailed quantitative insight into both interionic frictional forces and deviations from the Nernst-Einstein relationship. Linear coefficients for the transport of energy and momentum may also be calculated in terms of correlation functions of N-ion dynamic variables which include auto- and cross-components. mivl)ri i=l (69) and the coefficient of thermal conductivity x is X 1 = 3 VkT2 fe< 0
Advances in Molten Salt Chemistry: Volume 3 by L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)