Ionic Melts

Contact melting of KCl-KI ionic crystals was studied by molecular dynamics simulations. Data for determining self-diffusion coefficients as a function of temperature are presented for K + , Cl-, and I-, and exponential-fit parameters are calculated. It is demonstrated that applied electric fields cause changes in radial distribution functions and diffusion coefficients.

Periodic boundary conditions were employed; at each time step, the system was relaxed to thermal equilibrium. The equations of motion were integrated using the leapfrog centered difference algorithm. The software used allowed us to display ion trajectories as well as structural and kinetic characteristics of the system. ACCURACY OF MOLECULAR DYNAMICS SIMULATIONS We estimated both systematic errors, by comparing simulation results with experimental data, and random errors (fluctuations), by varying initial velocities in repeat simulations. As the temperature was raised

Alkali halide melt systems resulting from contact melting were studied by MD simulations. The simulation results were used to evaluate the diffusion coefficients, partial radial distribution functions, and velocity autocorrelation functions for various ionic compositions of the melt systems.

Contact melting of KCl–KI ionic crystals was studied by molecular dynamics simulations. Data for determining self-diffusion coefficients as a function of temperature are presented for K+, Cl–, and I–, and exponential- fit parameters are calculated. It is demonstrated that applied electric fields cause changes in radial distribution functions and diffusion coefficients.

Alkali halide melt systems resulting from contact melting were studied by MD simulations. The simulation results were used to evaluate the diffusion coefficients, partial radial distribution functions, and velocity autocorrelation functions for various ionic compositions of the melt systems.

Alkali halide melt systems resulting from contact melting were studied by MD simulations. The simulation results were used to evaluate the diffusion coefficients, partial radial distribution functions, and velocity autocorrelation functions for various ionic compositions of the melt systems.

Contact melting is widely used both in various engineering processes and in physicochemical analysis. It is successively used to produce permanent joints, construction materials, alloys, and chemical compounds. Contact melting serves in constructing fusibility diagrams and in simplifying investigations of diffusion processes. In particular, it allows one to easily determine interdiffusion coefficients and partial diffusion coefficients. However, studies of contact melting involve technical difficulties and are not always possible for a number of systems. Therefore, methods of computer simulation have come into use recently for studying this effect: the molecular dynamics method is the most promising among them,

One of the main parameters of contact fusion is its temperature Tf. Ordinarily, it is determined theoretically by analyzing the fusibility diagrams of systems. In order to correctly determine Tf by molecular dynamics simulations, it is necessary to choose a proper pair potential. The Pauling and Fumi-Tosi potentials are used for ionic systems. In this work, we compared the simulation results on contact melting in the NaCI - KCl system for both of the potentials.

Contact melting of KCl–KI ionic crystals was studied by molecular dynamics simulations. Data for
determining self-diffusion coefficients as a function of temperature are presented for K+, Cl–, and I–, and exponential-
fit parameters are calculated. It is demonstrated that applied electric fields cause changes in radial distribution
functions and diffusion coefficients.

Alkali halide melt systems resulting from contact melting were studied by MD simulations. The simulation results were used to evaluate the diffusion coefficients, partial radial distribution functions, and velocity autocorrelation functions for various ionic compositions of the melt systems.