The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials

Olga Alcaraz; Vicente Bitrián; Joaquim Trullàs

doi:10.1063/1.3506867

The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials

J Chem Phys. 2011 Jan 7;134(1):014505. doi: 10.1063/1.3506867.

Authors

Olga Alcaraz¹, Vicente Bitrián, Joaquim Trullàs

Affiliation

¹ Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.

PMID: 21219005
DOI: 10.1063/1.3506867

Abstract

The structure of molten AgCl, AgI, and their eutectic mixture Ag(Cl(0.43)I(0.57)) is studied by means of molecular dynamics simulations of polarizable ion model potentials. The corresponding static coherent structure factors reproduce quite well the available neutron scattering data. The qualitative behavior of the simulated partial structure factors and radial distribution functions for molten AgCl and AgI is that predicted by the reverse Monte Carlo modeling of the experimental data. The AgI results are also in qualitative agreement with those calculated from ab initio molecular dynamics.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Iodides / chemistry*
Ions / chemistry
Molecular Dynamics Simulation*
Molecular Structure
Monte Carlo Method
Quantum Theory
Silver Compounds / chemistry*

Substances

Iodides
Ions
Silver Compounds
silver iodide
silver chloride