scholarly journals Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

2011 ◽  
Vol 32 (16) ◽  
pp. 3505-3519 ◽  
Author(s):  
Junmei Wang ◽  
Tingjun Hou
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulations ◽  
Molecular Property ◽  
Property Prediction ◽  
Dynamics Simulations

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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