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  • Open Access

    ARTICLE

    Influence of Intermolecular Forces and Spatial Effects on the Mechanical Properties of Silicone Sealant by Molecular Dynamics Simulation

    Wen Qi1, Yu-Fei Du1, Bo-Han Chen2, Gui-Lei An1,3,*, Chun Lu4,*

    CMC-Computers, Materials & Continua, Vol.85, No.2, pp. 2763-2780, 2025, DOI:10.32604/cmc.2025.069505 - 23 September 2025

    Abstract In the production process of silicone sealant, mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency. However, the silicone sealant content in mineral oil is prone to premature aging, which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life. At the same time, there are few reports on the simulation research of the performance of silicone sealant. In this study, three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulation method, and the effect… More >

  • Open Access

    ARTICLE

    The Spatial and Electronic Effects of Substituent Groups on the Thermal Curing of Bio-Based Benzoxazines

    Rumeng Li1, Guozhu Zhan2, Qi Ma1, Yunhe Yang1, Xiaoyun Liu1,*, Yitong Zhang1, Qixin Zhuang1

    Journal of Renewable Materials, Vol.9, No.12, pp. 2093-2117, 2021, DOI:10.32604/jrm.2021.015827 - 22 June 2021

    Abstract To explore the influence of substituent groups on thermally induced curing, eight new bio-based benzoxazines containing different substituent groups with different electron negativity and volumes were synthesized. The thermal curing of these bio-based benzoxazines was studied in detail. Combined with the curing reaction kinetics, simulation and calculation of Highest Occupied Molecular and Lowest Unoccupied Molecular values, the spatial and electronic effects of different substituent groups on the curing of benzoxazine was explored. It was found that when the substituent was located at the position directly connected to the N atom, the steric hindrance effect of… More > Graphic Abstract

    The Spatial and Electronic Effects of Substituent Groups on the Thermal Curing of Bio-Based Benzoxazines

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