All-Atom Molecular Dynamics Simulation of Structure and Diffusion of Hydrophilic Antistatic Agents in Polypropylene

Authors

  • Lianhua Long,

    1. State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
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  • Yingzi Yang,

    1. State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
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  • Feng Qiu

    Corresponding author
    1. State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
    • State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China

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Abstract

Glycerol monostearate (GMS) is an additive widely used in plastic industry for its good ability to improve the wettability and antistatic property of polymer surfaces. Based on GMS, we propose five additives of different polarity by attuning the number of oxyethyl groups. All-atom molecular dynamics simulations of these additives in polypropylene (PP) matrix are carried out at temperatures of 300 K, 350 K and 400 K. Detailed molecular conformations are obtained and analyzed. Due to the gauche effect of the dihedral angles, the polar parts of these additives form helix structures. The diffusion coefficient of the additives depends on their molecular conformations and decreases monotonously with increasing polarity. These results are expected to be helpful in rational design of hydrophilic antistatic agents in polymeric materials.

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