Molecular Dynamics Simulations of Polypropylene and Talcum Nanocomposite

Na Song; Qing Wang; Xiao Ji Zhang; Peng Ding

doi:10.4028/www.scientific.net/AMR.466-467.161

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Modeling and Simulation of a Three-Phase Catalytic Slurry Intensified Continuous Chemical Reactor
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Study of Collagen Assemble into Gel In Situ Used as Tissue Engineering Scaffold
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Thermal Stability of the Hemp Fibers and Fabrics
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Influencing Factors Research on Compaction Effect of Coarse Rubber Granule Asphalt Mixture
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Molecular Dynamics Simulations of Polypropylene and Talcum Nanocomposite
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The Application of ABAQUS in Finite Element Analysis of CFRD
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Low Potential Electrochemical Polymerization of 1-Hydroxy-2-Methoxybenzene and Characterization of its Polymer
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A Rock Cracks Dynamic Recognition Algorithm Based on Fingerprint
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Reliability and Sensitivity Analysis of Infinite Plate Containing Hole
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 466-467Molecular Dynamics Simulations of Polypropylene...

Molecular Dynamics Simulations of Polypropylene and Talcum Nanocomposite

Abstract:

Molecular modeling techniques were applied to predicting binding energy for PP/talc and PP-MAH/talc. A supercell containing talc and two polymer chains of 25 repeating units length was constructed. The COMPASS forcefield has been used to represent the interactions in the nanocomposite system. The interactions are improved between the polymer and the clay in the presence of functional groups. And the total energy and potential energy between PP and the talc decreases almost linearly with the simulation time.