scholarly journals Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics

2020 ◽  
Vol 22 (41) ◽  
pp. 23707-23724
Author(s):  
Gideon A. Lyngdoh ◽  
Rajesh Kumar ◽  
N. M. Anoop Krishnan ◽  
Sumanta Das
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Confined Water ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Alkali Cations ◽  
Sodium Aluminosilicate ◽  
Sodium Aluminosilicate Hydrate

This paper presents the dynamics of confined water and its interplay with alkali cations in disordered sodium aluminosilicate hydrate (N-A-S-H) gel using reactive force field molecular dynamics.

scholarly journals Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field

2019 ◽  
Vol 45 (17) ◽  
pp. 1437-1446 ◽  
Author(s):  
Tomoko Mizuguchi ◽  
Katsumi Hagita ◽  
Susumu Fujiwara ◽  
Takeshi Yamada
Keyword(s):  
Hydrogen Bond ◽  
Mesoporous Silica ◽  
Force Field ◽  
Confined Water ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Hydrogen Bond Analysis

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

2020 ◽  
Vol 8 (32) ◽  
pp. 16385-16391
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Yunsheng Ma ◽  
Ryotaro Matsuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Structural Changes ◽  
Metal Organic Framework ◽  
Reactive Force ◽  
Grand Canonical Monte Carlo ◽  
Reactive Force Field ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Grand Canonical

The guest-induced structural changes in LMOF-201 were demonstrated by using reactive force field combined with Grand Canonical Monte Carlo and molecular dynamics simulations.

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