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.

Quantification of the Interface Interactions in Polymer Nanocomposites

2010 ◽  
Vol 654-656 ◽  
pp. 2608-2611
Author(s):  
Qing Hua Zeng ◽  
Wen Xu ◽  
Ai Bing Yu ◽  
Donald R. Paul
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Load Transfer ◽  
Interaction Strength ◽  
Dynamics Simulation ◽  
Multiphase Materials ◽  
Reinforced Polymer ◽  
Interfacial Characteristics

Interfaces are important for many properties and applications of multiphase materials. This is particular true for particle-reinforced polymer composites, where the interfacial characteristics between particle and polymer play a crucial role in load transfer and mechanical properties. In polymer nanocomposites, the adhesion strength between particle and polymer matrix is a major factor in determining their mechanical properties. In this work, we present our recent study towards the quantification of the interaction strength at the interface of clay-based polymer nanocomposites by molecular dynamics simulation.

Dynamical Behavior and Flow Mechanism of Fluid in Nanochannel by Molecular Dynamics Simulation

2009 ◽  
Author(s):  
Juanfang Liu ◽  
Chao Liu ◽  
Qin Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamical Behavior ◽  
Velocity Profiles ◽  
The Other ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Region ◽  
Flow Mechanism ◽  
Bulk Fluid

The flow properties and dynamical behavior of fluid in a nanochannel were investigated by nonequilibrium molecular dynamics simulation. First of all, the locale distribution of molecules in the channel is found to be strongly inhomogeneous compared to the bulk fluid. In the vicinity of the wall, portion of the fluid molecules are absorbed on the surface of wall due to the strong interaction of the atoms between the wall and liquid, so that the fluid density in the contact region would be much larger than one of the bulk fluid. But in the other region, the local density value approaches one of the bulk fluids with the increasing distance from the wall. This oscillatory behavior of density resulted in different motion behavior of molecules in the different region of nanochannel. The molecular behavior in the interfacial region is remarkably different from those of fluid atoms in the center of channel and wall atoms, which posses both the motion properties of bulk liquids and a solid atom. At the molecular level, macroscopic continuum hypothesis failed, that is, the results predicted by the Navier-Stoke equations deviate from the simulation data adopted by molecular dynamics simulation. In the paper, the velocity profiles for the channels with different width were plotted, which demonstrated that the time-averaged velocity profiles was not quadratic when the channel width was less than 10 molecular diameters. But on the other cases, the velocity profiles will agree well with the analytical solution based on the NS theory. The molecular dynamics simulation method can withdraw the important microscopical information from the simulation process, which benefit to analyze the flow mechanism at such length scale channel.

scholarly journals Molecular dynamics simulation of high-speed loading of 2D boron nitride

2021 ◽  
Vol 11 (1) ◽  
pp. 79-83
Author(s):  
Igor Shepelev ◽  
Sergey Dmitriev ◽  
Elena Korznikova
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
High Speed ◽  
Dynamics Simulation
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