On the characterization of amine molecules behaviors in the nanochannels forming in calcium silicate hydrate gel
On the characterization of amine molecules behaviors in the nanochannels forming in calcium silicate hydrate gel
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硅酸钙水合物凝胶中形成的纳米通道中胺分子行为的表征
DOI：
10.1016/j.apsusc.2021.149994
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发表时间：
2021-05
影响因子：
6.7
通讯作者：
Zhiyong Wang
中科院分区：
文献类型：
--
作者：
Dawei Sun;Jianhua Yan;Xiaoyu Ma;Mingzhang Lan;Ziming Wang;Zherui Chen;Suping Cui;Zhiyong Wang
确定胺分子在纳米通道中的行为使得能够解释胺改性水泥基材料的微观结构和宏观性能。本研究采用分子动力学（MD）模拟的方法，对胺分子（TEPAs、PAMs和TEAs）在C-S-H凝胶纳米通道中的行为进行了定量分析。根据胺分子与C-S-H凝胶基质或水分子的相互作用，研究发现具有特殊空间结构的胺分子表现出不同的聚集行为。具有线性结构的TEPA倾向于以规则的顺序聚集在C-S-H凝胶纳米通道的中心。相反，具有支化结构的PAM和TEA更喜欢分散在C-S-H凝胶纳米通道中的水溶液中。这种不同的聚集行为使得胺分子在界面区域具有不同的渗透深度和停留时间。结果表明，PAM和TEA中的氧原子和活性氢原子分别与C-S-H凝胶基质中的钙离子和氧原子形成稳定的相互作用。由于大的电负性，所有分子的氧参与键都比氮参与键强。TEPAs中没有形成氢键，但PAMs和TEAs中的极性原子可以通过氢键相互作用。此外，TEPA由于其聚集行为而不能与水分子形成强氢键，而PAM和TEA与周围的水分子形成强氢键。此外，与胺分子形成更多氢键导致水分子的扩散系数较低。C-S-H/胺分子纳米复合材料在拉伸载荷作用下，水分子氢键的断裂导致最终失效。
Determining the amine molecules behaviors in the nanochannels enables the interpretation of the microstructure and macroscopic properties of amines modified cement based materials. In this study, quantitative analysis were performed on the behaviors of amine molecules (TEPAs, PAMs and TEAs) by molecular dynamics (MD) simulation in the nanochannels of C–S–H gel. According to the interaction of amine molecules with C–S–H gel substrates or water molecules, research works revealed that amine molecules with special spatial structures illustrate different aggregation behaviors. TEPAs with linear structures tend to aggregate in a regular sequence at the center of the C–S–H gel nanochannels. Instead, PAMs and TEAs with branched structures prefer dispersing in the aqueous solution in the C–S–H gel nanochannels. Such different aggregation behaviors allow amine molecules to have various penetration depth and residence time in the interfacial regions. It was found that oxygen atoms and active hydrogen atoms in PAMs and TEAs can form stable interaction with calcium ions and oxygen atoms of C–S–H gel substrates, respectively. The oxygen involved bonds are stronger than nitrogen involved ones for all the molecules due to great electronegativity. There is no formation of hydrogen bonds in TEPAs, but polar atoms in PAMs and TEAs can interact through hydrogen bonding. Moreover, TEPAs cannot form strong hydrogen bonding with water molecules due to their aggregation behavior, whereas PAMs and TEAs formed strong hydrogen bonding with surrounding water molecules. In addition, formation of more hydrogen bonding with amine molecules leads to a lower diffusion coefficient of water molecules. Breakage of hydrogen bonds of water molecules causes the final failure of C–S–H/amine molecules nanocomposites subjected to tensile loads.
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不同温度范围内不同化学环境下的C-S-H凝胶结构和水分子行为
影响因子：
3.8
作者：
Dawei Sun;Yali Wang;Wenxu Ma;Mingzhang Lan;Ziming Wang;Shibing Sun;Yingliang Tian;Hongxia Guo;Zherui Chen;Suping Cui;Zhiyong Wang
通讯作者：
Zhiyong Wang
影响因子：
4.6
作者：
R. Toth;A. Coslanich;M. Ferrone;M. Fermeglia;S. Pricl;S. Miertus;E. Chiellini
通讯作者：
R. Toth;A. Coslanich;M. Ferrone;M. Fermeglia;S. Pricl;S. Miertus;E. Chiellini
影响因子：
11.4
作者：
Pellenq, R. J. -M.;Lequeux, N.;van Damme, H.
通讯作者：
van Damme, H.
影响因子：
3.9
作者：
Peifeng Li;Zhiyong Wang
通讯作者：
Peifeng Li;Zhiyong Wang
DOI：
10.1016/j.msea.2004.08.050
发表时间：
2005-02
影响因子：
6.4
作者：
U. S. Rai;R. K. Singh
通讯作者：
U. S. Rai;R. K. Singh