Description
Title: Chemical Dynamics Study of Silver Iodide’s Structural and Transport Properties Using Effective Charges
Abstract: Molecular dynamics simulations have been used to examine the solid state, body-centered cubic structure, and superionic conductor of silver iodide at room temperature. It was discovered that the calculated results, which used pairwise Coulomb-Buckingham potential, zero sample pressure, a semi-rigid model system of 1000 Ag and 1000 I ions, (NVE) as a statistical ensemble, and an effective charge of Z = 0.63 for the pairs Ag-Ag and I-I, were in agreement with the experimental data and one study that used Z = 0.60, a different potential, and simulation software. Due to the high silver ion diffusion, there is a discrepancy for the pair Ag-I. The silver ion’s calculated diffusion constant is higher than that of the iodide ion. The results of the dynamic transport properties (mean square displacement, velocity autocorrelation function) for the iodine and silver ions in the DM simulations showed typical behavior that has been reported by other authors using different potentials.
Keywords: silver iodide; molecular dynamics; pairwise distribution function; velocity autocorrelation function; (NVE) statistical ensemble; effective charge
Paper Quality: SCOPUS / Web of Science Level Research Paper
Subject: Chemistry
Writer Experience: 20+ Years
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