Understanding hydrogen bonding in calcium silicate hydrate combining solid-state NMR and first principle calculations
Understanding hydrogen bonding in calcium silicate hydrate combining solid-state NMR and first principle calculations
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结合固态核磁共振和第一性原理计算了解硅酸钙水合物中的氢键
DOI：
10.1016/j.conbuildmat.2019.117347
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发表时间：
2020-02
影响因子：
7.4
通讯作者：
Wei Chen
中科院分区：
文献类型：
--
作者：
Bo Li;Neng Li;H.J.H. Brouwers;Qingliang Yu;Wei Chen
结合29 Si、1H固体SSNMR分析和第一性原理计算结果，对C-S-H中的氢键作用机理和分子结构进行了研究。用第一性原理计算1H化学位移，将1H SSNMR谱与C-S-H凝胶中不同硅部分和氢基团之间的各种氢键结构关联起来。结果表明，水与端硅酸盐中心或硅醇之间、相邻的端硅醇与端硅酸盐中心之间、水或端硅醇与层间钙离子结合的羟基之间均形成了较强的氢键。高Ca/Si摩尔比有利于C-S-H形成强氢键。末端硅酸盐位的氢键比配对或桥接硅酸盐位的氢键强。从氢键作用机理出发，对C-S-H分子结构中的基间距、Ca/Si比和H_2O/Si比的变化提出了新的见解。
Mechanisms of hydrogen bonding and molecular structure in the C-S-H are investigated by combining results of29Si,1H solid SSNMR analysis and first principle calculations. First principle calculations for1H chemical shifts are used to correlate the observed1H SSNMR spectra with the underlying structure of various hydrogen bonds between different silicon moieties and hydrogen groups in the C-S-H gels. The results show that strong hydrogen bonds are formed between water and terminal silicate sites or silanols, between adjacent terminal silanols and terminal silicate sites, between water or terminal silanols and hydroxyl groups bonded with interlayer calcium ions. Strong hydrogen bonds are favored to form in C-S-H with high Ca/Si molar ratios. The hydrogen bonding in terminal silicate sites is stronger than those in the paring or bridging silicate sites. New insights into the changes of basal spacing, Ca/Si ratio and H2O/Si ratio of in the molecular structure of C-S-H are presented based on the mechanism of hydrogen bonding.
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