Studies of the Elastic Properties of Amorphous Silica by Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Heikki Ristolainen ◽  
Antti Kuronen ◽  
Kai Nordlund ◽  
Roman Nowak ◽  
Masaki Fujikane
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
Amorphous Silica ◽  
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 atomic-level brittle fracture mechanisms in amorphous silica

2007 ◽  
Vol 42 (12) ◽  
pp. 4159-4169 ◽  
Author(s):  
Krishna Muralidharan ◽  
Ki-Dong Oh ◽  
P. A. Deymier ◽  
K. Runge ◽  
J. H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Brittle Fracture ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Atomic Level ◽  
Fracture Mechanisms ◽  
Dynamics Simulations

Molecular Dynamics Study of Diffusion Behavior in Amorphous Silica with Hydroxyl Group

2008 ◽  
Vol 368-372 ◽  
pp. 1677-1679
Author(s):  
Fan Wei Zhang ◽  
Qui Ang Zhu ◽  
Yuan Fa Ding ◽  
Yue Zhang ◽  
Da Hai Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Hydroxyl Group ◽  
Theoretical Interpretation ◽  
Hydroxyl Groups ◽  
Diffusion Behavior ◽  
Self Diffusion ◽  
Initial Charge ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to research the diffusion behavior of amorphous silica with hydroxyl group. Muliken analysis is employed for the determination of initial charge status of simulated systems with various hydroxyl contents. Modified BKS potentials for the interactions between introduced hydroxyl groups and other atoms, are adopted in the present molecular dynamics simulations. Short-range atomic arrangement and self diffusion coefficients of hydroxyl-doped amorphous silica systems are calculated and hereafter compared with those of pure amorphous silica. The calculation results suggest that the doped hydroxyl groups play an important role for the mobility of atoms within the system, which can be employed to the theoretical interpretation of the oxidation process of the ceramics such as silicon nitride.

scholarly journals Exploring the Elastic Properties of Bilayer Membranes using Molecular Dynamics Simulations

2014 ◽  
Vol 106 (2) ◽  
pp. 801a-802a
Author(s):  
Gilles Pieffet ◽  
Alonso Botero ◽  
Günther H. Peters ◽  
Manu Forero-Shelton ◽  
Chad Leidy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
Bilayer Membranes ◽  
Dynamics Simulations
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