Molecular Dynamics in Nanocomposites Based on Renewable Poly(butylene 2,5-furan-dicarboxylate) In Situ Reinforced by Montmorillonite Nanoclays: Effects of Clay Modification, Crystallization, and Hydration

2020 ◽  
Vol 124 (33) ◽  
pp. 7306-7317 ◽  
Author(s):  
Panagiotis A. Klonos ◽  
Lazaros Papadopoulos ◽  
Zoi Terzopoulou ◽  
George Z. Papageorgiou ◽  
Apostolos Kyritsis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Clay Modification

Deformation twinning in response to cracking in Al: An in situ TEM and molecular dynamics study

2018 ◽  
Vol 145 ◽  
pp. 28-32 ◽  
Author(s):  
Zongde Kou ◽  
Yanqing Yang ◽  
Lixia Yang ◽  
Wei Zhang ◽  
Bin Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Deformation Twinning ◽  
In Situ Tem

Molecular dynamics simulation and in-situ MRI observation of organic exclusion during CO2 hydrate growth

2021 ◽  
Vol 764 ◽  
pp. 138287
Author(s):  
Lunxiang Zhang ◽  
Lingjie Sun ◽  
Yi Lu ◽  
Yangmin Kuang ◽  
Zheng Ling ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Effect of Organo-Shell Materials on Compatibility of the Hydrotalcite Flame Retardant in Ethylene Vinyl Acetate

2019 ◽  
Vol 19 (11) ◽  
pp. 7476-7486
Author(s):  
Jinze Du ◽  
Hongyan Zeng ◽  
Enguo Zhou ◽  
Bo Feng ◽  
Chaorong Chen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Vinyl Acetate ◽  
Md Simulation ◽  
Ethylene Vinyl Acetate ◽  
Flame Retardance ◽  
Strength Tests ◽  
Intrinsic Correlation

The microcapsule nanoparticles were prepared by in-situ copolymerization of hydrotalcites (MAH) with the polymer (MF, PF, PS and PU) monomers, respectively, where the MF-wrapped MAH (MAH@MF) had the best monodispersity. The composites of the microcapsules and EVA were prepared by incorporating the microcapsule nanoparticles into ethylene vinyl acetate (EVA), respectively. To further understand the intrinsic correlation between microcapsule fillers and EVA matrix, molecular dynamics (MD) simulation was introduced to qualitatively analyze the contribution of microcapsule fillers on improving compatibility and mechanical properties of the EVA matrix. The compatibility of microcapsule nanoparticles with EVA matrix were detected in sequence through SEM, DSC and tensile strength tests. And the combustion, thermal behavior and flame retardance were also characterized by TG analyses as well as LOI and UL-94 level. As a result, the MAH@MF filler had the best performances in improving the flame retardancy and mechanical properties among the microcapsule fillers, attributed to high compatibility of the MAH@MF and EVA matrix, which made uniform distribution of the MAH@MF filler due to the reciprocity of triazine functional ring with vinyl acetate linkages.

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