Influence of System Size in Molecular Dynamics Simulations of Gas Permeation in Glassy Polymers

2004 ◽  
Vol 37 (26) ◽  
pp. 10109-10122 ◽  
Author(s):  
Sylvie Neyertz ◽  
David Brown
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
System Size ◽  
Gas Permeation ◽  
Glassy Polymers ◽  
Dynamics Simulations

scholarly journals Thermal Properties of Yttrium Aluminum Garnett From Molecular Dynamics Simulations

2011 ◽  
Author(s):  
Majid S. al-Dosari ◽  
D. G. Walker
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Yttrium Aluminum Garnet ◽  
System Size ◽  
Yttrium Aluminum ◽  
Dynamics Simulations

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y3(Al1−xGax)5O12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant-pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x = 50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

Methane Hydrate Nucleation Rates from Molecular Dynamics Simulations: Effects of Aqueous Methane Concentration, Interfacial Curvature, and System Size

2011 ◽  
Vol 115 (43) ◽  
pp. 21241-21248 ◽  
Author(s):  
Matthew R. Walsh ◽  
Gregg T. Beckham ◽  
Carolyn A. Koh ◽  
E. Dendy Sloan ◽  
David T. Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Methane Hydrate ◽  
Methane Concentration ◽  
System Size ◽  
Dynamics Simulations

Investigation of Finite System-Size Effects in Molecular Dynamics Simulations of Lipid Bilayers

2006 ◽  
Vol 110 (47) ◽  
pp. 24157-24164 ◽  
Author(s):  
Francisco Castro-Román ◽  
Ryan W. Benz ◽  
Stephen H. White ◽  
Douglas J. Tobias
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Size Effects ◽  
System Size ◽  
Finite System ◽  
Dynamics Simulations

Molecular dynamics simulations of athermal polymer blends: Finite system size considerations

1995 ◽  
Vol 103 (3) ◽  
pp. 1200-1207 ◽  
Author(s):  
Craig S. Stevenson ◽  
John D. McCoy ◽  
Steve J. Plimpton ◽  
John G. Curro
Keyword(s):  
Molecular Dynamics ◽  
Polymer Blends ◽  
Molecular Dynamics Simulations ◽  
System Size ◽  
Finite System ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document