scholarly journals Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations

2018 ◽  
Vol 10 (1) ◽  
pp. 41-56 ◽  
Author(s):  
Wei Sun ◽  
Jincheng Du
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interfacial Structure ◽  
Spinel Crystal ◽  
Aluminosilicate Glasses ◽  
Local Ordering ◽  
Dynamics Simulations

Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces

2014 ◽  
Vol 16 (42) ◽  
pp. 23329-23339 ◽  
Author(s):  
Yong-Lei Wang ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Interfacial Structure ◽  
Dynamics Simulations

Atomistic molecular dynamics simulations have been performed to study microscopic ionic structures and orientational preferences of absorbed [BMIM] cations and four paired anions ([BF4], [PF6], [TFO] and [TF2N]) on quartz surfaces.

scholarly journals A modified random network model for P2O5–Na2O–Al2O3–SiO2 glass studied by molecular dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 7025-7036
Author(s):  
Yaxian Zhao ◽  
Jincheng Du ◽  
Xin Cao ◽  
Chong Zhang ◽  
Gang Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Network Model ◽  
Structural Model ◽  
Random Network ◽  
Sio2 Glass ◽  
Sodium Aluminosilicate ◽  
Aluminosilicate Glasses ◽  
Dynamics Simulations ◽  
Glass Compositions

(A) A modified structural model proposed for P2O5-bearing sodium aluminosilicate glasses. (B) Degree of preferred connection (DPC) of different T–O–T network linkage for LAP, MAP and HAP glass compositions with various P2O5 content.

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