scholarly journals Molecular dynamics simulation aiming at interfacial characteristics of polymer chains on nanotubes with different layers

2017 ◽  
Author(s):  
Kun Li ◽  
Boqin Gu ◽  
Wanfu Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Interfacial Characteristics

Molecular dynamics simulation study of adsorption of polymer chains with variable degree of rigidity. I. Static properties

1996 ◽  
Vol 104 (12) ◽  
pp. 4806-4813 ◽  
Author(s):  
E. Yu. Kramarenko ◽  
R. G. Winkler ◽  
P. G. Khalatur ◽  
A. R. Khokhlov ◽  
P. Reineker
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Variable Degree ◽  
Static Properties

Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions

2019 ◽  
Vol 21 (38) ◽  
pp. 21615-21625 ◽  
Author(s):  
Naveed Athir ◽  
Ling Shi ◽  
Sayyed Asim Ali Shah ◽  
Zhiyu Zhang ◽  
Jue Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations

Coarse-grained (CG) molecular dynamics simulations have been employed to study the thermo-mechanical response of a physically cross-linked network composed of zwitterionic moieties and fully flexible elastomeric polymer chains.

Effects of thermal shrinkage temperatures and comonomers on thermal shrinkage of uniaxially-stretched PET copolymer films: a molecular dynamics simulation approach

2018 ◽  
Vol 42 (7) ◽  
pp. 4991-4997 ◽  
Author(s):  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Conformational Change ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Thermal Shrinkage ◽  
Simulation Approach ◽  
Copolymer Films

Thermal shrinkage ratios for PET copolymer models are correlated with the conformational change of polymer chains at molecular levels.

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.

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