ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

2012 ◽  
Vol 116 (40) ◽  
pp. 9811-9818 ◽  
Author(s):  
Xue-Min Cheng ◽  
Quan-De Wang ◽  
Juan-Qin Li ◽  
Jing-Bo Wang ◽  
Xiang-Yuan Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Temperatures ◽  
Dynamics Simulations

Schwarzites to schwarzynes: A new class of superdeformable materials

MRS Advances ◽  
2020 ◽  
Vol 5 (37-38) ◽  
pp. 1947-1954
Author(s):  
Eliezer Fernando Oliveira ◽  
Douglas Soares Galvao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
High Temperatures ◽  
Preliminary Results ◽  
New Class ◽  
Elastic Regime ◽  
Dynamics Simulations

AbstractIn this work, we have investigated the structural and mechanical properties of a new class of soft and superelastic materials, called schwarzynes. These materials are obtained by inserting sp carbon atoms (acetylenic groups) into the schwarzite framework. Using fully atomistic molecular dynamics simulations with the AIREBO force field, our results show that schwarzynes are stable materials up to high temperatures (1000K). Schwarzynes exhibit a very wide elastic regime, some of them up to 70% strain without structural fractures. Our preliminary results show that the elastic properties can be easily engineered by tuning the number of acetylenic groups and the crystallographic directions where they are inserted.

Molecular Dynamics Simulations of Graphite at High Temperatures

2007 ◽  
Vol 160 (2) ◽  
pp. 251-256 ◽  
Author(s):  
Brian D. Hehr ◽  
Ayman I. Hawari ◽  
Victor H. Gillette
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Temperatures ◽  
Dynamics Simulations

Computer Simulation of Surface Diffusion of Silicon and Carbon Adatoms on SiC(001)

1996 ◽  
Vol 423 ◽  
Author(s):  
Q. A. Bhatti ◽  
G. J. Moran ◽  
C. C. Matthai
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Surface Diffusion ◽  
High Temperatures ◽  
Diffusion Constant ◽  
Temperature Dependent ◽  
Adatom Diffusion ◽  
Diffusion Paths ◽  
Dynamics Simulations

AbstractWe have performed molecular dynamics simulations of adatom diffusion on the SiC(001) surface and found that the barriers for carbon adatoms is less than that for silicon adatoms. The diffusion paths were also found to be temperature dependent and at high temperatures the adatom diffusion constant was found to of the order of 10−5 cm2 s−1.

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