納米二氧化硅摻雜低密度聚乙烯微觀特性的分子模擬
發(fā)布時間：2018-11-02 16:44
【摘要】：為研究納米二氧化硅摻雜低密度聚乙烯體系的玻璃轉(zhuǎn)化溫度(Tg)、聚乙烯鏈的均方位移以及水分子在體系中的擴散系數(shù),通過分子動力學(xué)(MD)模擬方法構(gòu)建了低密度聚乙烯(LDPE)無定形區(qū)、納米二氧化硅以及水分的復(fù)合模擬模型。結(jié)果表明:水分會降低復(fù)合體系的玻璃轉(zhuǎn)化溫度;納米二氧化硅的加入增強了復(fù)合模型的熱穩(wěn)定性能,提升了復(fù)合體系的玻璃轉(zhuǎn)化轉(zhuǎn)變溫度,削弱了聚乙烯分子在復(fù)合體系內(nèi)的鏈運動;水分子的擴散系數(shù)隨著溫度的升高而增大,納米二氧化硅的添加會在一定程度上降低水分子在體系中的擴散系數(shù);當(dāng)溫度為300 K左右時,水分子會通過分子間的氫鍵作用發(fā)生局部團聚,而溫度的升高會打破鄰近水分子間的氫鍵作用。研究結(jié)果可為低密度聚乙烯的熱老化試驗研究提供有益參考。
[Abstract]:In order to study the mean square shift of (Tg), polyethylene chain and the diffusion coefficient of water molecules in the system, the glass transition temperature of nano-silica doped low density polyethylene (LDPE) system was studied. The complex simulation model of amorphous region, nano-silica and moisture of low density polyethylene (LDPE) (LDPE) was constructed by molecular dynamics (MD) simulation method. The results show that the glass transition temperature of the composite system can be reduced by moisture. The addition of nano-silica enhances the thermal stability of the composite model, raises the glass transition temperature of the composite system, and weakens the chain movement of polyethylene molecules in the composite system. The diffusion coefficient of water molecules increases with the increase of temperature. The addition of nano-silica will reduce the diffusion coefficient of water molecules in the system to a certain extent. When the temperature is about 300K, the water molecules will reunite locally through the hydrogen bond interaction between the molecules, and the increase of temperature will break the hydrogen bond interaction between the adjacent water molecules. The results can provide a useful reference for the thermal aging test of low density polyethylene (LDPE).
【作者單位】： 中國南方電網(wǎng)超高壓輸電公司廣州局;
【分類號】：TM21
本文編號：2306372
[Abstract]:In order to study the mean square shift of (Tg), polyethylene chain and the diffusion coefficient of water molecules in the system, the glass transition temperature of nano-silica doped low density polyethylene (LDPE) system was studied. The complex simulation model of amorphous region, nano-silica and moisture of low density polyethylene (LDPE) (LDPE) was constructed by molecular dynamics (MD) simulation method. The results show that the glass transition temperature of the composite system can be reduced by moisture. The addition of nano-silica enhances the thermal stability of the composite model, raises the glass transition temperature of the composite system, and weakens the chain movement of polyethylene molecules in the composite system. The diffusion coefficient of water molecules increases with the increase of temperature. The addition of nano-silica will reduce the diffusion coefficient of water molecules in the system to a certain extent. When the temperature is about 300K, the water molecules will reunite locally through the hydrogen bond interaction between the molecules, and the increase of temperature will break the hydrogen bond interaction between the adjacent water molecules. The results can provide a useful reference for the thermal aging test of low density polyethylene (LDPE).
【作者單位】： 中國南方電網(wǎng)超高壓輸電公司廣州局;
【分類號】：TM21
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