Multiscale modeling of nano-SiO2 deposited on jute fibers via macroscopic evaluations and the interfacial interaction by molecular dynamics simulation

2020 ◽  
Vol 188 ◽  
pp. 107987
Author(s):  
Xuan Liu ◽  
Yihua Cui ◽  
Stephen K.L. Lee ◽  
Miao Zhang ◽  
Wenjun Nie
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Multiscale Modeling ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Nano Sio2 ◽  
Jute Fibers

Influence of the interfacial interaction strength on the viscoelasticity of hard–soft block copolymer based nanocomposites: a molecular dynamics simulation study

2020 ◽  
Vol 22 (7) ◽  
pp. 3897-3905
Author(s):  
Ruiqi Zhao ◽  
Yu Wang ◽  
Xinglong Gong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Block Copolymer ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Interaction Strength ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Dynamics Simulations

The evolution of the polymer–nanofiller interface and hard domains during deformation was characterized by molecular dynamics simulations.

scholarly journals The Mechanical Properties of Poly (Urea-Formaldehyde) Incorporated with Nano-SiO2 by Molecular Dynamics Simulation

Polymers ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 1447
Author(s):  
Yanfang Zhang ◽  
Youyuan Wang ◽  
Yudong Li ◽  
Zhanxi Zhang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Urea Formaldehyde ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Self Healing ◽  
Fractional Free Volume ◽  
Sio2 Surface ◽  
Nano Sio2

Self-healing materials can promote the sustainable reuse of resources. Poly (urea-formaldehyde) (PUF) microcapsules can be incorporated into dielectric materials for self-healing. However, the mechanical properties of PUF microcapsules need to be improved due to insufficient hardness. In this paper, PUF models incorporated with nano-SiO2 of different filler concentrations (0, 2.6, 3.7, 5.3, 6.7, 7.9 wt.%) were designed. The density, the fractional free volume, and the mechanical properties of the PUF-SiO2 models were analyzed at an atomic level based on molecular dynamics simulation. The interfacial interaction model of PUF on the SiO2 surface was also constructed to further investigate the interaction mechanisms. The results showed that the incorporation of nano-SiO2 had a significant effect on the mechanical properties of PUF. Density increased, fractional free volume decreased, and mechanical properties of the PUF materials were gradually enhanced with the increase of nano-SiO2 concentration. This trend was also confirmed by experimental tests. By analyzing the internal mechanism of the PUF–SiO2 interfacial interaction, it was found that hydrogen bonds play a major role in the interaction between PUF and nano-SiO2. Moreover, hydrogen bonds can be formed between the polar atoms of the PUF chain and the hydroxyl groups (–OH) as well as O atoms on the surface of SiO2. Hydrogen bonds interactions are involved in adsorption of PUF chains on the SiO2 surface, reducing the distance between PUF chains and making the system denser, thus enhancing the mechanical properties of PUF materials.

Interfacial interaction between polypropylene and nanotube: A molecular dynamics simulation

2017 ◽  
Vol 1144 ◽  
pp. 260-264 ◽  
Author(s):  
Danhui Zhang ◽  
Houbo Yang ◽  
Zhongkui Liu ◽  
Anmin Liu ◽  
Yunfang Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Interaction ◽  
Dynamics Simulation
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