Molecular dynamics simulations of the dielectric relaxation behavior of polymers and their solutions at high temperatures

2002 ◽  
Vol 4 (4) ◽  
pp. 635-640 ◽  
Author(s):  
K. Adachi ◽  
E. Saiz ◽  
E. Riande
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
High Temperatures ◽  
Relaxation Behavior ◽  
Dielectric Relaxation Behavior ◽  
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

Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics

2021 ◽  
Vol 23 (37) ◽  
pp. 20875-20882
Author(s):  
Christoph Hölzl ◽  
Harald Forbert ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Relaxation Spectrum ◽  
Translational Diffusion ◽  
Localized Modes ◽  
Collective Dynamics ◽  
Dynamics Simulations ◽  
The Impact

The dielectric relaxation spectrum of water can be quantitatively reproduced by ab initio molecular dynamics simulations. Its decomposition into auto- and crosscorrelation terms suggests that fits of experimental spectra may require revision.

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