Adsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulation

2013 ◽  
Vol 40 (1-3) ◽  
pp. 52-57 ◽  
Author(s):  
Jean-Marc Simon ◽  
Jean-Pierre Bellat ◽  
J. Marcos Salazar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Surface Dynamics ◽  
Adsorption And Desorption

DIFFUSION IN SIMULATED SiO2 NANOPARTICLES

NANO ◽  
2007 ◽  
Vol 02 (05) ◽  
pp. 301-303 ◽  
Author(s):  
VO VAN HOANG
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperatures ◽  
Diffusion Constant ◽  
Spherical Model ◽  
Sio2 Nanoparticles ◽  
Dynamics Simulation ◽  
Surface Dynamics ◽  
Arrhenius Law ◽  
Atomic Species

Diffusion in liquid SiO 2 nanoparticle with the diameter of 4 nm has been studied in a spherical model containing 2214 atoms via Molecular Dynamics simulation (MD). Diffusion constant of atomic species has been calculated over temperatures ranged from 2100 K to 7000 K and compared with those observed for the bulk. We found that temperature dependence of diffusion constant of atomic species in nanoparticle shows an Arrhenius law at temperatures above 2100 K and at T > 4200 K , it deviates from an Arrhenius law. However, unlike those observed in the bulk at T > 4200 K , it does not show a power law, D ~ (T - Tc)γ. Moreover, at relatively low temperatures, diffusion constant in nanoparticle is higher than that in the bulk indicating the surface dynamics effects.

Sign in / Sign up

Export Citation Format

Share Document