Adiabatic and constant volume decomposition process of condensed phase δ-1,3,5,7-tetranitro-1,3,5,7-tetrazocane at high temperatures: Quantum molecular dynamics simulations

2018 ◽  
Vol 85 ◽  
pp. 68-74 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Temperatures ◽  
Condensed Phase ◽  
Constant Volume ◽  
Decomposition Process ◽  
Quantum Molecular Dynamics ◽  
Volume Decomposition ◽  
Dynamics Simulations

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

2014 ◽  
Vol 140 (18) ◽  
pp. 18A529 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Shinnosuke Hattori ◽  
Rajiv K. Kalia ◽  
Manaschai Kunaseth ◽  
Weiwei Mou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
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.

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