Model potential for metal-salt solutions and examination of the potential by molecular dynamics simulation

Examination of reference potentials for the molten Kx(KCl)1-xsystem by the Percus-Yevick approximation

“…The partial pair distribution functions g++(r), g__(r) and g+ (r) of the Ko.9s(KC1)o.o5 mixture for CASE I at T = 1073 K; the full curves, the dashed curves, the dash-dot curves and the dash~lot-dot curves are for the original full potentials, the RI potentials, the RII potentials and the RIII potentials, respectively. The crosses represent the simulated results [1].…”

“…We have recently proposed inter-ionic pair potentials for liquid metal-molten salt solutions of the form Mx(MX)I-x in the metal rich region, which are based on the linear screening theory, and we examined the applicability of the potentials by molecular dynamics (MD) simulations [1,2] and by the PY approximation [-3], which will be referred to as [I]. The theoretical results showed semi-quantitative agreement with the neutron-diffraction data [4].…”

Computer Simulation of the Molten K<SUB>0.8</SUB>(KCl)<SUB>0.2</SUB> System at 1073 K

“…Although the pair potentials in this system are not well defined so far, effectiveness of the linear screening theory was shown at the metal rich region (4). Indeed, in the previous work (3), where the MD simulation of the molten Kx-(KCl)1-x with x=0.95 and 0.8 was carried out, effective interionic potentials based on the linear screening theory were employed with the Shaw potential for the electron-anion interaction and with the Ashcroft one for the electron-cation interaction, and they successfully reproduced the structure factors determined by neutron diffraction experiments up to relatively low momentum transfer k. (8) where j is the counter ion within a sphere with the radius R=1.3nm centered at the position of the ion i. The value of R was determined for Fi so as to converge and then fluctuate statistically beyond R. An isothermal MD proposed by Woodcock(12) was employed at 1073…”

“…However, even at sufficiently high temperatures, where the system is completely miscible, existence of a kind of cluster was suggested according to small angle neutron scattering (2). It was also pointed out that in this system simulated by a molecular dynamics (MD), Cl-ions were not distributed randomly (3). Although the pair potentials in this system are not well defined so far, effectiveness of the linear screening theory was shown at the metal rich region (4).…”

Growth of Aggregate of Cl<SUP>&minus;</SUP> Ions in the Molten K<SUB>0.8</SUB>(KCl)<SUB>0.2</SUB> System Simulated by Molecular Dynamics

“…On the basis of this experimental result some researchers proposed interionic potentials to reproduce the total structure factors in the molten K-KCl system(2)-(4), Although all of these total structure factors calculated theoretically gave abrupt increases at low momentum transfer, effective interionic potentials based on the linear screening theory reproduced the experimental total structure factors over a wide range of momentum transfer most successfully among the proposed interionic potentials (4).…”