Theses and Dissertations


Molecular Dynamics Simulations of Polymer Nanocomposites Containing Polyhedral Oligomeric Silsesquioxanes


Reena R Patel

Issuing Body

Mississippi State University


Mohanra, Rajendran

Date of Degree


Document Type

Graduate Thesis - Open Access


Computational Engineering (program)

Degree Name

Master of Science


College of Engineering


Molecular dynamics simulations were carried out on traditional polymers copolymerized with POSS (Polyhedral Oligomeric Silsesquioxanes) derivatives to identify the reason behind improved properties imparted to the conventional polymers with the chemical incorporation of POSS. Two classes of systems are used in the present study, namely the polystyrene and polymethyl methacrylate systems. Seven systems are studied in the polystyrene class. The effect of corner substituent groups of the POSS cage on the properties of the polymer nanocomposites was studied using the polystyrene. In addition, the effect of the type of cage structure on the properties was studied using T8, T10 and T12 POSS cage structures containing phenyl substituents on each POSS cage. Systems with polymethyl methacrylate were studied to analyze the effect of mole percent of POSS on the polymer properties, holding the corner substituents on the POSS unit constant. The corner function used was the isobutyl group. The properties analyzed using simulations include glass transition temperature, volumetric thermal expansion coefficient, X-ray scattering data, solubility parameter and mechanical properties. In both polystyrene and polymethyl methacrylate systems, simulations were also carried out on the pure parent polymers for the sake of comparison. The effect of forcefield on the predicted properties was studied using both COMPASS and PCFF forcefields. Performance analysis of the code used in the present simulation was done by analyzing the parallel run time of simulations involving pure atactic polystyrene.



polymer nanocomposites||polyhedral oligomeric silsesquioxane||molecular dynamics simulations

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