By L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)
The first bankruptcy of this quantity offers with desktop simulation of molten salt habit through molecular dynamics calculations. the subsequent 4 chapters are experiences of experimental paintings: bankruptcy 2 bargains with the solubility of nonre lively gases in molten salts, bankruptcy three with a number of different types of natural reactions in molten tetrachloroaluminates, bankruptcy four with thoughts for the research of molten fluorides, and bankruptcy five with the actual and chemical houses of thiocyanate melts. The final bankruptcy is a set of part 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 thoughts 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 houses . 23 4.2. shipping Coefficients 27 4.3. Spectroscopic houses 32 five. purposes. . . . . . . . 35 5.1. stories 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 ideas seventy eight three. resolution Thermodynamics.
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Additional info for Advances in Molten Salt Chemistry: Volume 3
The entropic contribution to the free energy of a dynamic system, however, is not rigorously related to any configurational average and therefore is not quite as easy to compute as the energetic contribution. By performing a range of simulations along isotherms, isochores, or isobars, and utilizing the thermodynamic equations L. V. Woodcock 26 for entropy changes, L1ST = - } L1Sv = U:: f 7' B pdV + L1U] (51) (Cv/T) dT (52) Tl (53) we can assess the entropies and therefore free energies of gaseous and crystalline states.
The RDFs obtained from x-ray and neutron diffraction provide additional criteria for testing the adequacy of the computer model and obtaining information on interionic forces. A striking example of this application is given in a recent experimental investigation of molten CuCl. (52) When experimental curves were compared with RDFs from an Me calculation for a simple ionic model, large discrepancies were observed. The simple ionic model was shown to be highly unsatisfactory. It appears that in group lIb halides association occurs and is due, in part, to angle-dependent covalent forces reflecting the electronic structure of the copper ion.
3. Spectroscopic Properties Certain absorption and scattering properties of liquids, such as IR and Raman intensity profiles, dielectric relaxation, NMR spin-lattice relaxation times, and other related phenomena may be computed or quantitatively interpreted using MD data. By analyzing the response of statistical mechanical systems to weak time-dependent external fields, the experimental power spectra are related to time-correlation functions of dynamic variables by Fourier transformation. These may be computed from MD data and then Fourier-inverted to corresponding power spectra for comparison with experiment, or vice versa.
Advances in Molten Salt Chemistry: Volume 3 by L. V. Woodcock (auth.), J. Braunstein, Gleb Mamantov, G. P. Smith (eds.)