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 by means of molecular dynamics calculations. the subsequent 4 chapters are studies of experimental paintings: bankruptcy 2 offers with the solubility of nonre energetic gases in molten salts, bankruptcy three with numerous forms of natural reactions in molten tetrachloroaluminates, bankruptcy four with ideas for the learn 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. actual and powerful Pair Potentials 2.2. Semiempirical versions 6 three. Computational suggestions thirteen 3.1. Molecular Dynamics Simulation thirteen 3.2. The Monte Carlo procedure 15 3.3. Electrostatic Summations . . 18 four. Calculation of actual houses 23 4.1. Equilibrium homes . 23 4.2. shipping Coefficients 27 4.3. Spectroscopic homes 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 fuel SOLUBILITY IN MOLTEN SALTS P. box 1. advent seventy five 2. Experimental suggestions seventy eight three. resolution Thermodynamics.
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Additional resources for Advances in Molten Salt Chemistry: Volume 3
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. There are certain advantageous factors which render the computer model more amenable to the attainment of metastable states. First, surface interactions are eliminated by the imposition of periodic boundary conditions.
Rj) (26) h in which h denotes the reciprocal lattice position vectors corresponding to the real cell vectors n, and the prime on the summation again indicates that terms corresponding to h = 0, 0, 0 are to be omitted. The electrostatic potentials are obtained after substituting for e into the Poisson equation and integrating (p(r) = I n [1 - erf(1 r - rj I 'I]-I)](r - rj)-1 ± (n'l]2L-3) (28) and (27) [erfis the usual error function defined by erf(x) = (2/yn) f~ exp( -u 2 )du]. The last term in Eq.
EjVit») (65) #i which, when compared with Eq. (60) for D leads to an interesting observation regarding deviations from the Nernst-Einstein relationship in ionic Molecular Dynamics Calculations 31 liquids. This may be written D+/kT + D-/kT = (a/Ne 2 )(1 - a) (66) whereupon the deviation parameter a is related to the cross-correlations by (67) In a manner analogous to Eq. (61) for D, a can also be computed from the autocorrelation of the force (40) (68) The force correlation may also be expressed as a sum of auto- and crossterms and, moreover, may be resolved into correlations arising from different components of the interionic pair potential.
Advances in Molten Salt Chemistry: Volume 3 by L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)