Molecular dynamics simulation data of self-diffusion coefficient for Lennard–Jones chain fluids

2004 ◽  
Vol 221 (1-2) ◽  
pp. 25-33 ◽  
Author(s):  
R.A. Reis ◽  
F.C. Silva ◽  
R. Nobrega ◽  
J.Vladimir Oliveira ◽  
F.W. Tavares
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Data ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Chain Fluids ◽  
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.

Self Diffusion in Liquid Titanium: Quasielastic Neutron Scattering and Molecular Dynamics Simulation

2009 ◽  
Vol 289-292 ◽  
pp. 609-614 ◽  
Author(s):  
Andreas Meyer ◽  
Jürgen Horbach ◽  
O. Heinen ◽  
Dirk Holland-Moritz ◽  
T. Unruh
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Neutron Scattering ◽  
The Self ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Quasielastic Neutron ◽  
Liquid Titanium ◽  
Quasielastic Neutron Scattering ◽  
Self Diffusion Coefficient

Self diffusion in liquid titanium was measured at 2000K by quasielastic neutron scattering (QNS) in combination with container less processing via electromagnetic levitation. At small wavenumbers q the quasielastic signal is dominated by incoherent scattering. Up to about 1.2 °A−1 the width of the quasielastic line exhibits a q2 dependence as expected for long range atomic transport, thus allowing to measure the self diffusion coefficient DTi. As a result the value DTi = (5.3± 0.2)× 10−9 m2s−1 was obtained.With a molecular dynamics (MD) computer simulation using an embedded atom model (EAM) for Ti, the self diffusion coefficient is determined from the mean square displacement as well as from the decay of the incoherent intermediate scattering function at different q. By comparing both methods, we show that the hydrodynamic prediction of a q2 dependence indeed extends up to about 1.2 °A−1. Since this result does not depend significantly on the details of the interatomic potential, our findings show that accurate values of self diffusion coefficients in liquid metals can be measured by QNS on an absolute scale.

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