Self‐diffusion on the Lennard‐Jones fcc(111) surface: Effects of temperature on dynamical corrections

1989 ◽  
Vol 91 (8) ◽  
pp. 5082-5086 ◽  
Author(s):  
J. M. Cohen ◽  
A. F. Voter
Keyword(s):  
Surface Effects ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Effects Of Temperature

Self- diffusion of H2O in stevensite gel: effects of temperature and clay fraction

Clay Minerals ◽  
2002 ◽  
Vol 37 (1) ◽  
pp. 83-91 ◽  
Author(s):  
Y. Nakashima
Keyword(s):  
Spin Echo ◽  
Polymer Network ◽  
Clay Fraction ◽  
Weight Fraction ◽  
Bulk Water ◽  
Proton Nuclear Magnetic Resonance ◽  
Exponential Dependence ◽  
Self Diffusion ◽  
Effects Of Temperature ◽  
Characteristic Interval

AbstractSelf-diffusion coefficients of water molecules (1H2O) in Na-stevensite gel were measured by pulsed-gradient spin-echo (PGSE) proton nuclear magnetic resonance (NMR). The effects of clay fraction (0.00 37.7 wt.%) and temperature (20.0 60.3°C) were studied. The results show: (1) phenomenologically, the H2O self-diffusivity in the clay gel, D, is expressed by D/D0 = exp( 0.0198w) where D0 is the H2O self-diffusivity in bulk water of the temperature and wis the clay weight fraction (wt.%). (2) The activation energy of the diffusivity in the stevensite gel is nearly equal to that in bulk water. Thus, the normalized diffusivity, D/D0, obeys a temperature-independent master curve. (3) The exponential dependence of D/D0 on wfor w <25 wt.% (≈ 12 vol.%) can be explained by a random walk model, in which unbound H2O molecules diffuse in the geometrically tortuous pore structure of randomly scattered clay mineral grains. (4) The measured diffusivity can also be explained by a model of unbound H2O diffusing in a polymer network with a specific meshsize or characteristic interval of the crosslinkage.

STRUCTURAL AND DYNAMICAL PROPERTIES OF LIQUID PD–AG ALLOYS

2004 ◽  
Vol 18 (16) ◽  
pp. 2257-2269 ◽  
Author(s):  
H. H. KART ◽  
M. TOMAK ◽  
M. ULUDOĞAN ◽  
T. ÇAĞIN
Keyword(s):  
Liquid Metals ◽  
Theoretical Calculations ◽  
Dynamics Simulation ◽  
Pure Liquid ◽  
Many Body ◽  
Self Diffusion ◽  
Dynamical Properties ◽  
Effects Of Temperature ◽  
Potential Parameters ◽  
Good Agreement

Structural and dynamical properties of Pd, Ag pure liquid metals and especially Pd x Ag 1-x alloys are studied by the molecular dynamics simulation. The effects of temperature and concentration on the liquid properties of Pd x Ag 1-x are analyzed. Sutton–Chen (SC) and Quantum Sutton–Chen (Q–SC) many-body potentials are used as interatomic interactions. The calculated diffusion constants and viscosities are in good agreement with the available experimental data and theoretical calculations. The coefficients of Arrhenius equation are also presented to calculate the self-diffusion coefficient and shear viscosity of Pd–Ag alloys at the desired temperature and concentration. We have shown that Q–SC potential parameters are more reliable in determining physical properties of metals and their alloys studied in this work.

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid

2015 ◽  
Vol 142 (2) ◽  
pp. 024503 ◽  
Author(s):  
Gota Kikugawa ◽  
Shotaro Ando ◽  
Jo Suzuki ◽  
Yoichi Naruke ◽  
Takeo Nakano ◽  
...  
Keyword(s):  
Diffusion Coefficient ◽  
Domain Size ◽  
The Self ◽  
Computational Domain ◽  
Size And Shape ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Self Diffusion Coefficient

Role of attractive forces in self‐diffusion in dense Lennard‐Jones fluids

1973 ◽  
Vol 59 (7) ◽  
pp. 3732-3736 ◽  
Author(s):  
Joseph Kushick ◽  
Bruce J. Berne
Keyword(s):  
Self Diffusion ◽  
Lennard Jones
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