Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

2010 ◽  
Vol 114 (44) ◽  
pp. 18894-18902 ◽  
Author(s):  
Jason Quenneville ◽  
Ramona S. Taylor ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silica ◽  
Silica Surfaces ◽  
Reactive Molecular Dynamics

Adhesion between Copper and Amorphous Silica: A Reactive Molecular Dynamics Study

2018 ◽  
Vol 122 (49) ◽  
pp. 28204-28214 ◽  
Author(s):  
Shingo Urata ◽  
Haruhiko Yoshino ◽  
Madoka Ono ◽  
Satoshi Miyasaka ◽  
Ryota Ando ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silica ◽  
Reactive Molecular Dynamics

Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study

Langmuir ◽  
2015 ◽  
Vol 31 (4) ◽  
pp. 1429-1436 ◽  
Author(s):  
Da-Chuan Yue ◽  
Tian-Bao Ma ◽  
Yuan-Zhong Hu ◽  
Jejoon Yeon ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silica ◽  
Aqueous Environment ◽  
Reactive Molecular Dynamics

scholarly journals Sodium diffusion through amorphous silica surfaces: A molecular dynamics study

2004 ◽  
Vol 120 (10) ◽  
pp. 4915-4920 ◽  
Author(s):  
Michaël Rarivomanantsoa ◽  
Philippe Jund ◽  
Rémi Jullien
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silica ◽  
Silica Surfaces ◽  
Sodium Diffusion

Molecular Dynamics Study of Alkylsilane Monolayers on Realistic Amorphous Silica Surfaces

Langmuir ◽  
2015 ◽  
Vol 31 (10) ◽  
pp. 3086-3093 ◽  
Author(s):  
Jana E. Black ◽  
Christopher R. Iacovella ◽  
Peter T. Cummings ◽  
Clare McCabe
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silica ◽  
Silica Surfaces

Structural stability and polarisation of ionic liquid films on silica surfaces

2015 ◽  
Vol 17 (27) ◽  
pp. 17661-17669 ◽  
Author(s):  
Filippo Federici Canova ◽  
Masashi Mizukami ◽  
Takako Imamura ◽  
Kazue Kurihara ◽  
Alexander L. Shluger
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structural Stability ◽  
Amorphous Silica ◽  
Liquid Films ◽  
Silica Surfaces ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Using molecular dynamics simulations, we studied the structure of [BMIM][NTF2] and [BMIM][BF4] liquid films on hydroxylated silica surfaces. The results pointed out that the main features of the solid–liquid interface were present on both crystalline and amorphous silica, and how these determine their electrostatic properties.

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.

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