Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study

2018 ◽  
Vol 20 (31) ◽  
pp. 20695-20711 ◽  
Author(s):  
Dongshuai Hou ◽  
Yu Zhang ◽  
Tiejun Yang ◽  
Jinrui Zhang ◽  
Huafu Pei ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Elevated Temperature ◽  
Mechanical Behavior ◽  
Tensile Failure ◽  
Failure Strength ◽  
Structure Dynamics ◽  
Sodium Aluminosilicate ◽  
Sodium Aluminosilicate Hydrate

Elevated temperature weakens the aluminosilicate framework, resulting in the reduction in the tensile failure strength, but an increase in the toughness.

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 Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations

2020 ◽  
Vol 127 (16) ◽  
pp. 165107 ◽  
Author(s):  
Gideon A. Lyngdoh ◽  
Sumeru Nayak ◽  
Rajesh Kumar ◽  
N. M. Anoop Krishnan ◽  
Sumanta Das
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Sodium Aluminosilicate ◽  
Dynamics Simulations ◽  
Sodium Aluminosilicate Hydrate

Quantitatively predicting the mechanical behavior of elastomers via fully atomistic molecular dynamics simulation

Polymer ◽  
2021 ◽  
pp. 123704
Author(s):  
Zhiyu Zhang ◽  
Yachen Wang ◽  
Peilei Liu ◽  
Tianle Chen ◽  
Guanyi Hou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Mechanical Behavior ◽  
Dynamics Simulation

Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study

2020 ◽  
Vol 151 ◽  
pp. 103666
Author(s):  
Jiacheng Zhang ◽  
Mao Zhang ◽  
Lei Deng ◽  
Junsong Jin ◽  
Pan Gong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Tetragonal Zirconia ◽  
Uniaxial Loading
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