Molecular Dynamics Simulation of Methanolic and Ethanolic Silica-Based Sol−Gel Solutions at Ambient Temperature and Pressure

2002 ◽  
Vol 106 (1) ◽  
pp. 130-148 ◽  
Author(s):  
J. C. G. Pereira ◽  
C. R. A. Catlow ◽  
G. D. Price
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ambient Temperature ◽  
Sol Gel ◽  
Dynamics Simulation ◽  
Temperature And Pressure

A Quantum Molecular Dynamics Simulation Study of the Initial Hydrolysis Step in Sol−Gel Process

2003 ◽  
Vol 107 (7) ◽  
pp. 1518-1524 ◽  
Author(s):  
Mohamed Elanany ◽  
Parasuraman Selvam ◽  
Toshiyuki Yokosuka ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Sol Gel ◽  
Dynamics Simulation ◽  
Quantum Molecular Dynamics ◽  
Sol Gel Process

Molecular Dynamics Simulation of Recoil Nucleus Displacement Cascade in Zircon

1998 ◽  
Vol 540 ◽  
Author(s):  
Jean-Paul Crocombette ◽  
Dominique Ghaleb
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulations ◽  
Recoil Nucleus ◽  
Dynamics Simulation ◽  
Local Temperature ◽  
Displacement Cascades ◽  
Displacement Cascade ◽  
Temperature And Pressure

AbstractThe results of molecular simulations of a-recoil nucleus displacement cascades in zircon (ZrSiO4) are presented. The local temperature and pressure are found to increase dramatically during the cascade. The structure of the cascade tracks is amorphous. Its shape has been analyzed in terms of disordered and distorted cations. SiO2 nanophase are found to exist in the tracks consistently with what is observed in the experiments.

Sign in / Sign up

Export Citation Format

Share Document