• Keine Ergebnisse gefunden

A Molecular Dynamics Simulation of the Transport Properties of Molten (La1/3

N/A
N/A
Protected

Academic year: 2022

Aktie "A Molecular Dynamics Simulation of the Transport Properties of Molten (La1/3"

Copied!
1
0
0

Wird geladen.... (Jetzt Volltext ansehen)

Volltext

(1)

A Molecular Dynamics Simulation of the Transport Properties of Molten (La

1/3

, K)Cl

Masahiko Matsumiya and Koichi Seo

Department of Chemical Science and Engineering, Miyakonojo National College of Technology, 473-1, Yoshio, Miyakonojo, Miyazaki, 885-8567, Japan

Reprint requests to Prof. M. M.; Fax: +81-986-47-1231;

E-mail: mmatsumi@cc.miyakonojo-nct.ac.jp

Z. Naturforsch. 60a, 187 – 192 (2005); received November 11, 2004

Molecular dynamics simulations of molten (La1/3, K)Cl at 1123 K have been performed in order to investigate the correlation between simulated dynamical properties such as the self-exchange ve- locity (v), the self-diffusion coefficient (D) and the electrical conductivity (κ) and the corresponding experimental values. The simulated results revealed that v and D of potassium decrease with increas- ing mole fraction of lanthanum, as expected from the experimental internal cation mobilities, b. The decrease of bK, vKand DKis ascribed to the tranquilization effect by La3+, which strongly inter- acts with Cl. In contrast, bLa, vLa, and DLaincrease with increasing concentration of La3+. The distorted linkage of the network structure of [LaCl6]3units was disconnected with increasing the concentration of the alkali chloride. This might be attributed to the stronger association of La3+with Cldue to the enhanced charge asymmetry of the two cations neighboring Cl. The sequence of the calculated v’s, D’s, andκ’s is consistent with those of the referred experimental results.

Key words: Internal Mobility; Molten Salts; Molecular Dynamics Simulation;

Self-exchange Velocity.

Referenzen

ÄHNLICHE DOKUMENTE

To characterize the deformation of the viral shell during the simulation and explain its mechanical behavior in the rear- rangement regime, we chose the FPMD simulations through

From the apparent standard potential measurements the activity coefficients of the actinide species in the LiCl-KCl eutectic versus the temperature were de- duced:4. ∆G ∞ ( MCl x )

Molecular dynamics simulations of molten (La 1 / 3 , K)Cl at 1123 K have been performed in order to investigate the correlation between simulated dynamical properties such as

a Department of Environmental Resources Management, Overseas Chinese Institute of Technology, Taichung, Taiwan, R.O.C.. b Graduate School of Engineering Science and Technology

In the present work some physical properties of binary zinc chloride-dimethylsulfone (ZnCl 2 - DMSO 2 ) melts were investigated; the phase diagram was determined by

A molecular dynamics simulation has been executed on molten (Li, Na, Cs)Cl at 900 K and (Li, Na, Cs)F at 925 K for various compositions in order to calculate the relative differences

Key words: Electric Conductivity, Enthalpy of Mixing; Internal Mobility; Molten NdCl 3 -Alkali Chloride; Molecular Dynamics Simulation; Self-exchange Velocity;

Key words: Chemla Effect; Internal Cation Mobility; Molten Ternary System; Molecular Dynamics Simulation; Self-exchange Velocity;