Structure and dynamics of molten AgCl: the inclusion of induced polarization
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Three sets of molecular dynamics simulations have been carried out to study the static structure and transport properties of molten AgCl at 1073 K. The first uses the Vashishta-Rahman rigid-ion potential (R-VR). The other two are polarizable ion potentials, which consist of the Vashishta-Rahman (P-VR) or the Born-Mayer (P-BM) rigid-ion potentials to which the anion-induced dipole polarization contributions are added. Both polarized model potentials reproduce well the main features of the structure of molten AgCl, including the characteristic three-peak feature present in the experimental broad principal peak of its total structure factor; this is not present in the R-VR simulations. The two polarized model potentials differ significantly in the way they account for the transport properties of the melt, by the mean square displacements, the velocity correlation functions, self-diffusion coefficients, or the ionic conductivity. In the case of the latter, the experimental result (ó ) 4.7 (¿âcm)-1) is bracketed between the R-VR (ó ) 5.8 (¿âcm)-1) and the P-VR (ó ) 4.0 (¿âcm)-1) values, with the P-BM value (ó ) 1.3 (¿âcm)-1) significantly lower.
CitationTrullàs, J. [et al.]. Structure and dynamics of molten AgCl: the inclusion of induced polarization. "Journal of physical chemistry B", 2003, vol. 107, núm. 1, p. 282-290.