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分子模拟硅灰石与硅烷作用机制及改性粉体填充尼龙6性能

舒畅 王彩丽 李海婷 杨润全

舒畅, 王彩丽, 李海婷, 等. 分子模拟硅灰石与硅烷作用机制及改性粉体填充尼龙6性能[J]. 复合材料学报, 2024, 42(0): 1-9.
引用本文: 舒畅, 王彩丽, 李海婷, 等. 分子模拟硅灰石与硅烷作用机制及改性粉体填充尼龙6性能[J]. 复合材料学报, 2024, 42(0): 1-9.
SHU Chang, WANG Caili, LI Haiting, et al. Molecular simulation of the interaction mechanism between wollastonite and silane and the properties of modified powder filled nylon 6[J]. Acta Materiae Compositae Sinica.
Citation: SHU Chang, WANG Caili, LI Haiting, et al. Molecular simulation of the interaction mechanism between wollastonite and silane and the properties of modified powder filled nylon 6[J]. Acta Materiae Compositae Sinica.

分子模拟硅灰石与硅烷作用机制及改性粉体填充尼龙6性能

基金项目: 浙江省非金属矿工程技术研究中心开放课题基金(ZD2023K07)
详细信息
    通讯作者:

    王彩丽, 博士, 副教授,硕士生导师, 研究方向为矿物材料制备与应用 E-mail: 229478584@qq.com

  • 中图分类号: TQ323.6

Molecular simulation of the interaction mechanism between wollastonite and silane and the properties of modified powder filled nylon 6

Funds: Engineering Research Center of Non-metallic Minerals of Zhejiang Province (ZD2023K07)
  • 摘要: 通过采用硅烷对硅灰石进行干法改性优化硅灰石物化性能,探究了改性温度、时间、硅烷用量对改性效果的影响。采用红外光谱对改性前后硅灰石粉体表面官能团进行表征。分别将未改性硅灰石原样与改性粉体填充尼龙6制备复合材料,对复合材料的冲击强度、拉伸强度、弯曲强度、弯曲模量、热变形温度等指标进行测试。使用分子模拟分析了硅烷SCA1113 (3-氨丙基三乙氧基硅烷)改性硅灰石的微观机制。结果表明:改性温度80 ℃,改性时间20min,硅烷用量0.8%为优化工艺条件;未改性硅灰石填充尼龙6样品较尼龙6纯样刚性提高但降低韧性,而改性后的硅灰石填充尼龙6可以同时提高尼龙6材料的刚性与韧性;硅烷SCA1113改性硅灰石时其反应性不来自于硅灰石晶体内部,晶面(100)最具反应性,硅烷SCA1113与硅灰石表面吸附为化学吸附,形成了Si-O-Ca键。

     

  • 图  1  硅灰石粉体扫描电镜照片

    Figure  1.  SEM image of wollastonite

    图  2  硅烷用量、改性时间和改性温度对硅灰石吸油值影响

    Figure  2.  Effect of silane dosage, modification time and temperature on the oil absorption value of wollastonite

    图  3  硅灰石FTIR图谱

    Figure  3.  FTIR spectrum of silane

    图  4  硅灰石晶胞

    Figure  4.  Crystal cells of wollastonite

    图  5  硅灰石几何优化前后模型

    Figure  5.  Wollastonite models before and after geometric optimization

    图  6  硅灰石不同晶面

    Figure  6.  Different crystal planes of wollastonite

    图  7  优化前后的硅灰石晶面(100)

    Figure  7.  Crystal planes (100) of wollsstonite before and after optimization

    图  8  3-氨丙基三乙氧基硅烷(SCA1113)

    Figure  8.  3-aminopropyltriethoxysilane (SCA1113)

    图  9  SCA1113水解过程

    Figure  9.  Hydrolysis process of SCA1113

    图  10  SCA1113与晶面(100)结合过程模拟

    Figure  10.  Simulation of the bonding process between SCA1113 and crystal (100)

    图  11  SCA1113改性硅灰石机制

    Figure  11.  Mechanism of SCA1113 modified silica fume

    表  1  几何优化前后晶体下部原子坐标及变化

    Table  1.   Coordinates and changes of lower atoms in crystals before and after geometric optimization

    Original coordinatesOptimized coordinatesCoordinate variation
    Atom(x,y,z)(x,y,z)(x,y,z)
    O1(0.301,0.939,0.464)(0.302,0.936,0.468)(-0.001,0.002,-0.004)
    O2(0.571,0.769,0.199)(0.574,0.771,0.202)(-0.003,-0.002,-0.003)
    O3(-0.018,0.868,0.265)(-0.021,0.867,0.266)(0.003,0,-0.001)
    O4(0.271,0.87,0.094)(0.27,0.872,0.093)(0.002,-0.002,0.001)
    O5(0.402,0.727,-0.17)(0.403,0.728,-0.171)(-0.001,-0.001,0.001)
    O6(0.274,0.513,0.093)(0.273,0.513,0.092)(0,0,0.001)
    O7(-0.017,0.374,0.266)(-0.019,0.375,0.268)(0.002,-0.001,-0.002)
    O8(0.303,0.462,0.463)(0.305,0.466,0.468)(-0.001,-0.004,-0.005)
    O9(0.218,0.179,0.225)(0.22,0.181,0.228)(-0.002,-0.002,-0.003)
    Si1(0.185,0.954,0.269)(0.185,0.954,0.271)(0,0,-0.002)
    Si2(0.397,0.724,0.056)(0.399,0.725,0.057)(-0.002,-0.002,-0.001)
    Si3(0.185,0.388,0.268)(0.186,0.39,0.272)(-0.001,-0.003,-0.003)
    Ca1(0.802,0.577,0.239)(0.803,0.577,0.238)(-0.001,0,0.001)
    Ca2(0.503,0.75,0.527)(0.507,0.752,0.531)(-0.003,-0.001,-0.004)
    Ca3(0.202,0.929,0.764)(0.201,0.927,0.764)(0.001,0.002,0)
    下载: 导出CSV

    表  2  硅灰石晶体的表面能

    Table  2.   Surface energy of wollastonite crystals

    Surface Energy/(eV·nm−2)
    (100) −2330
    (010) −2160
    (001) −2134
    下载: 导出CSV

    表  3  复合粉体填充尼龙6力学性能

    Table  3.   Mechanical properties of composite powder filling in nylon 6

    Sample PA6 Wollastonite/PA6 Modified powder/PA6
    Impact strength/(kJ·m−2) 6.8 4.4 7.38
    Tensile strength/MPa 60.56 60.82 75.6
    Bending strength/MPa 72.54 109.96 108.05
    Bending modulus/MPa 1955.41 3280.27 3439.4
    下载: 导出CSV
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  • 收稿日期:  2024-03-13
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