By L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)
The first bankruptcy of this quantity offers with machine simulation of molten salt habit through molecular dynamics calculations. the following 4 chapters are stories of experimental paintings: bankruptcy 2 bargains with the solubility of nonre lively gases in molten salts, bankruptcy three with a variety of varieties of natural reactions in molten tetrachloroaluminates, bankruptcy four with strategies for the research of molten fluorides, and bankruptcy five with the actual and chemical homes of thiocyanate melts. The final bankruptcy is a suite of section diagrams for binary and ternary fluoride structures. J. B., G. M., G. P. S. v CONTENTS bankruptcy 1 MOLECULAR DYNAMICS CALCULATIONS ON MOLTEN IONIC SALTS L. V. Woodcock 1. advent. . four 2. Intermolecular Forces in Molten Salts four 2.1. real and powerful Pair Potentials 2.2. Semiempirical versions 6 three. Computational options 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 homes . 23 4.2. delivery Coefficients 27 4.3. Spectroscopic houses 32 five. purposes. . . . . . . . 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. creation seventy five 2. Experimental recommendations seventy eight three. answer Thermodynamics.
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Extra resources for Advances in Molten Salt Chemistry: Volume 3
P is the number density of ions of type p. , g++(r), g+_(r), and g __ (r), where the subscripts refer to positive and negative ions. The indiscriminate RDF, denoted by the subscript m, is then (88) Discriminate RDFs for crystalline and molten NaCI at the melting temperature(4Sl are shown in Figs. 7 and 8. RDFs for molten KCI have been tabulated and discussed in detail. (51) In the case of KCI and other salts with similarly sized anions and cations, the differences between g++(r) and g __ (r) are small compared to those obtained for binary mixtures of nonionic, nonpolar molecules.
Chem. Solids 24:965 (1963). M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 25:45 (1964) (Table 2, p. 49, 1st set of data). c K. K. S. Bur. Mines Bull. 584 (1960) (values of Cp for LiCl, LiI, RbCl, and CsF crystals were estimated by Kelley). It A. S. Dworkin and M. A. Bredig, J. Phys. Chem. JHJ for KF as given by Kelley). -NBS 15, Molten Salts, Vol. I, ed. G. J. Janz (1968). g The computer model for LiI is found to be unstable in the crystalline phase at this temperature, and spontaneous fusion occurs.
32)] may be completely neglected, such that a set of effective pair potentials are obtained which reproduce both the thermo- Molecular Dynamics Calculations 23 dynamic energy and the pressure of the system. For a 216-ion alkali halide system this turns out to be around a = 5. The situation regarding convergence of the electrostatic forces in ionic dynamics calculations is much less favorable. Here, truncation at small values of h can lead to errors of as much as 50% in the components of the force on an ion.
Advances in Molten Salt Chemistry: Volume 3 by L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)