Molecular dynamics simulation of self-diffusion coefficient and its relation with temperature using simple Lennard-Jones potential

2008 ◽  
Vol 37 (2) ◽  
pp. 86-93 ◽  
Author(s):  
Li Wei-Zhong ◽  
Chen Cong ◽  
Yang Jian
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Self Diffusion Coefficient

scholarly journals Structural Analyses of [Li Salt+Triglyme)] and Ionic Transport in Li-Air Battery Using Molecular Dynamics Simulation

2020 ◽  
Vol 27 (1) ◽  
pp. 13-22
Author(s):  
Md Khorshed Alam ◽  
Wataru Yamamoto ◽  
Hiromitsu Takaba
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Force Fields ◽  
Ionic Transport ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Air Battery ◽  
Self Diffusion Coefficient

In this work, molecular dynamics (MD) study of triglyme (G3) solution containing lithium bis (trifluoro methyl sulfonyl) amide (Li[TFSA]) were investigated using classical atomistic force fields. G3 is a typical solvent used in non-aqueous Li-air battery. It shows here coordination of Li+ with G3 and [TFSA]- does not significantly change with increasing the concentration of G3 but self-diffusion coefficient of all the ions increases with increasing G3 concentration. The density of [Li(G3)[TFSA] complex decreases with increasing G3 concentration which lead to accelerate diffusivity of ions. Bangladesh Journal of Physics, 27(1), 13-22, June 2020

Molecular Dynamics Simulation of the Internal Mobilities in Molten (Dy1/3,K)Cl

2001 ◽  
Vol 56 (3-4) ◽  
pp. 273-278 ◽  
Author(s):  
Masahiko Matsumiya ◽  
Ryuzo Takagi
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Electrical Conductivities ◽  
Internal Mobility ◽  
Dynamics Simulations ◽  
Self Diffusion Coefficient

Abstract Molecular dynamics simulations have been performed on molten (Dy1/3,K)Cl at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical con­ductivity with the corresponding experimental results. It was found that SEV, v, and D of potassium de­ crease with increasing concentration of dysprosium, as expected from the internal mobility, b. The decrease of bK, vK, and DK are ascribed to the tranquilization effect by Dy3+ which strongly inter­ acts with CP. On the contrary, bDy, vDy, and DDy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl- due to the enhanced charge asym­ metry of the two cations neighboring to the Cl-. In addition, the sequence of the calculated SEV's, D's and electrical conductivities for the various compositions were consistent with those of the referred ex­ perimental results.

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