Molecular Dynamics Simulation of Polypropylene Modified by Nanosized Calcium Carbonate Grafted Silane Coupling Agent

LI Ya-sha, PANG Meng-hao, WANG Jia-min, CHEN Jun-zhang, WANG Lu-min

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Plastics Science and Technology ›› 2024, Vol. 52 ›› Issue (08) : 7-11. DOI: 10.15925/j.cnki.issn1005-3360.2024.08.002
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Molecular Dynamics Simulation of Polypropylene Modified by Nanosized Calcium Carbonate Grafted Silane Coupling Agent

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Abstract

As a green and recyclable thermoplastic material, polypropylene (PP) has a good application prospect in high voltage cable line. However, its thermodynamic performance is difficult to directly meet the requirements of the cable line, so the PP material needs to be modified to meet the performance requirements. Therefore, based on molecular simulation technology, a nano-CaCO3/PP composite model with doping mass fraction of 3% and 7% nano-CaCO3 and doped grafted silane coupling agent was built, the data of thermal and mechanical properties were calculated, and the changes of its properties were analyzed from a microscopic perspective. The results show that the thermal and mechanical properties of the composites model with grafting number 2 improved the best. In terms of thermal properties, the glass transition temperature (T g) value increased by 49 K, the free volume fraction decreased by 2.52%, and the thermal conductivity was the highest. In terms of mechanical properties, the rigidity decreased the most, and the toughness improved the most.

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Molecular simulation / Polypropylene / Nano-CaCO3 / Thermal stability / Mechanical properties

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LI Ya-sha , PANG Meng-hao , WANG Jia-min , et al . Molecular Dynamics Simulation of Polypropylene Modified by Nanosized Calcium Carbonate Grafted Silane Coupling Agent. Plastics Science and Technology. 2024, 52(08): 7-11 https://doi.org/10.15925/j.cnki.issn1005-3360.2024.08.002

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