Reactive Molecular Dynamics Simulations of Self-Assembly of Polytwistane and Its Application for Nanofibers

2018 ◽  
Vol 122 (33) ◽  
pp. 19204-19211 ◽  
Author(s):  
Biswajit Saha ◽  
Ayan Datta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Self-assembly of cationic surfactant n-hexadecyltrimethylammonium chloride in methyltrimethoxysilane aqueous solution: Classical and reactive molecular dynamics simulations

2021 ◽  
Author(s):  
Shingo Urata ◽  
An-Tsung Kuo ◽  
Hidenobu Murofushi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
High Performance ◽  
Great Promise ◽  
Reactive Molecular Dynamics ◽  
Porous Microstructure ◽  
Dynamics Simulations

A flexible aerogel polymerized from methyltrimethoxysilane (MTMS) shows great promise as a high-performance insulator owing to its substantially low thermal conductivity and mechanical flexibility, attributed to its porous microstructure and...

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

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