Effects of Alkyl Ammonium Chains on Thermomechanical Properties of MMT/Polypropylene Nanocomposite-MDS Simulation

Modified montmorillonite/polypropylene nanocomposites are used in industrial applications because hexadecyl trimethylammonium montmorillonite (HDTMA+-Mt) enhances thermomechanical and barrier properties of the amorphous polymer. Molecular dynamics simulates HDTMA+-Mt polymer nanocomposite using three force fields including Polymer Consistent Force Field and Condensed-phase Optimized Molecular Potentials, and Embedded-Atom Method. Thermomechanical properties are investigated at temperature and pressure levels of ۱۰۰ and ۲۹۸ K, and ۱ atm, respectively, for four different volume fractions (vol. %) of HDTMA+-Mt. The modeling procedure is verified by obtaining the glass transition temperature (Tg) of the nanocomposite by scanning the temperature from ۲۰۰ up to ۳۲۵ K (glassy - rubbery state). Tg is very close to the experimental value available in literature. The result of the modeling shows that the increase of clay content of the nanocomposite can significantly hinder the degradation of thermomechanical properties of the nanocomposite when temperature increases.

کلیدواژه ها:

Clay Nanocomposite ، Molecular Dynamics ، Thermomechanical Properties ، Polypropylene