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2 Method All the simulations were carry out using the Materials Studio6.0 software package of Accelrys based on the molecular dynamics method. In this study, the glass transition temperature of the PMMA, PMMA / alumina and PMMA / alumina hydroxyl nanocomposite have been investigated. Molecular Dynamics (MD) is a powerful tool by which polymers behavior can be studied at the atomic scale). Experimental determination of the Tg requires time and cost. Thus, many of its properties change at this temperature. The glass transition temperature (Tg) is an inherent property of polymers at which, a polymer changes from the glass to the rubbery state. In this study, to increase the adhesion between the fillers and the polymer matrix, hydroxyl alumina and alumina have been used as fillers and their effects on the adhesion were compared. Many nanocomposite properties are affected by the amount of filler adhesion to the polymer matrix. Aluminum oxide or alumina is a good candidate for this purpose because of its unique mechanical and thermal properties. To improve the thermal and mechanical properties of the PMMA, fillers such as metal oxides are used. 1 Introduction Poly methyl methacrylate (PMMA) is a thermoplastic polymer which has been widely utilized in industrial and medical applications due to its advantageous properties such as transparency, impact resistance, resistance to environmental factors, low moisture absorption and biocompatibility. Keywords: Nanocomposite, Molecular Dynamic, Glass transition temperature, gyration radius. Highlights: 1ΔΆ The glass transition of PMMA/modified alumina and PMMA/alumina nanocomposite was calculated The mobility, Energy and gyration radius and energy of system was investigated. The results show that the increasement the Tg of the PMMA/hydroxylated alumina nanocomposite is more than that of the PMMA/alumina nanocomposite due to the modification of the alumina nanoparticles. The mobility of the chain segments was investigated based on the mean square displacement and radius gyration.
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#MATERIALS STUDIO RADIUS OF GYRATION FREE#
The effect of alumina nanoparticles on the Tg was related to the free volume and the mobility of chain segments and the interaction between the alumina nanoparticles and the polymer.
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The temperature at which the slope of the density-temperature curve observably changes is defined as the glass transition temperature (Tg).
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To obtain the glass transition temperature, the variation of density vs. All the MD simulations were performed using the Materials Studio 6.0 software package of Accelrys. To attain this goal, the glass transition behavior of poly methyl methacrylate (PMMA), PMMA/alumina and PMMA/hydroxylated alumina nanocomposites were investigated by molecular dynamic simulations (MD). address: Abstract In this study, the effect of alumina and modified alumina nanoparticles in a PMMA/alumina nanocomposite was investigated. 1 Glass transition temperature of PMMA/modified alumina nanocomposite: Molecular dynamic study Maryam Mohammadi a, *, Jamal Davoodi a, Mahdi Javanbakht b, Hamidreza Rezaei d a Department of Physics, University of Zanjan, Zanjan, Iran b Department of Mechanical Engineering, Isfahan University of Technology,, Iran d Department of Materials Engineering, Isfahan University of Technology, Iran *Corresponding Author.