Molecular dynamics simulation of modifier and high⁃density polyethylene intercalate and exfoliate montmorillonite

doi:10.19491/j.issn.1001-9278.2022.02.011

Abstract

Abstract:

To study the effects of modifiers and high?density polyethylene （PE?HD）/organo?modified montmorillonite （OMMT） composites on the intercalation and exfoliation of montmorillonite， a molecular dynamics method was employed to simulate the arrangement of different loadings of octadecyl trimethyl ammonium chloride cations （OTAC⁺） in the montmorillonite （MMT） and its influence on the intercalation of OMMT. A material model for the PE?HD/OMMT composites was constructed， and the MS Perl script was written to extract the interaction energy among OTAC⁺， MMT and PE?HD to study the effect of the barrel temperature of the twin?screw extruder on the exfoliation of MMT at 463 K. The simulation results indicated that the MMT slices appeared as lateral?monolayer， lateral?bilayer， and pseudotrilayer in sequence with an increase in the loading of OTAC⁺. Meanwhile， the increase of the OTAC⁺ loading resulted in an increase in the layer spacing of MMT， and however MMT was not exfoliated. In the simulation time of 90~95 ps， the interaction energy between the top and bottom of MMT in the PE?HD/OMMT composite model varied from -24.53 to 3.54 kcal/mol， indicating the successful exfoliation of MMT， leading to an MMT layer spacing of 91 ? at that time.

Key words: molecular dynamics, simulation, modifier, high?density polyethylene, montmorillonite, intercalation, exfoliation

CLC Number:

TQ314

LI Yongqing, YANG Xiaolong, CHEN Wenjing, YAN Xiaokun, MA Xiuqing. Molecular dynamics simulation of modifier and high⁃density polyethylene intercalate and exfoliate montmorillonite[J]. China Plastics, 2022, 36(2): 67-74.

Figures/Tables 10

Fig.1. Model of OMMT and PE?HD/OMMT composite material

Fig.2. Distribution of N atom concentration

Fig.3. Distribution of C atom concentration

Fig.4. Three?dimensional motion trajectory of N atom

Fig.5. Three?dimensional motion trajectory of C atom

Fig.6. Radial distribution function of OMMT model

Fig.7. Interaction energy of OMMT model

Fig.8. XRD spectra of OMMT model with different loading of OTAC+

Fig. 9. θ variation with system and time

Fig.10. Interaction energy between top layer and bottom layer MMT and layer spacing change with time

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