Molecular Dynamics Study of Polyethylene: Anomalous Chain Mobility in the Condis Phase

2019 ◽  
Vol 52 (15) ◽  
pp. 5925-5936 ◽  
Author(s):  
Vadim I. Sultanov ◽  
Vadim V. Atrazhev ◽  
Dmitry V. Dmitriev ◽  
Nikolay S. Erikhman ◽  
David U. Furrer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chain Mobility ◽  
Condis Phase

scholarly journals Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation

2019 ◽  
Vol 9 (14) ◽  
pp. 2832 ◽  
Author(s):  
Jiacai Li ◽  
Jiming Chen ◽  
Mingxiao Zhu ◽  
Henggao Song ◽  
Hongyu Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Epoxy Resin ◽  
Interaction Strength ◽  
Dynamics Simulation ◽  
Interfacial Region ◽  
Chain Mobility ◽  
Boron Nitride Nanosheet ◽  
Interfacial Characteristics

The interface between nanofillers and matrix plays a key role in determining the properties of nanocomposites, but the interfacial characteristics of nanocomposites such as molecular structure and interaction strength are not fully understood yet. In this work, the interfacial features of a typical nanocomposite, namely epoxy resin (EP) filled with boron nitride nanosheet (BNNS) are investigated by utilizing molecular dynamics simulation, and the effect of surface functionalization is analyzed. The radial distribution density (RDD) and interfacial binding energy (IBE) are used to explore the structure and bonding strength of nanocomposites interface. Besides, the interface compatibility and molecular chain mobility (MCM) of BNNS/EP nanocomposites are analyzed by cohesive energy density (CED), free volume fraction (FFV), and radial mean square displacement (RMSD). The results indicate that the interface region of BNNS/EP is composed of three regions including compact region, buffer region, and normal region. The structure at the interfacial region of nanocomposite is more compact, and the chain mobility is significantly lower than that of the EP away from the interface. Moreover, the interfacial interaction strength and compatibility increase with the functional density of BNNS functionalized by CH3–(CH2)4–O– radicals. These results adequately illustrate interfacial characteristics of nanocomposites from atomic level.

Influence of various nanoparticle shapes on the interfacial chain mobility: a molecular dynamics simulation

2014 ◽  
Vol 16 (39) ◽  
pp. 21372-21382 ◽  
Author(s):  
Yangyang Gao ◽  
Jun Liu ◽  
Jianxiang Shen ◽  
Youping Wu ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Chain Mobility ◽  
Nanoparticle Shapes
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