Yang Fei, Cui Yangyang, She Anming, Hai Ran, Zhu Zheyu
School of Architectural and Civil Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China.
Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education, School of Materials Science and Engineering, Tongji University, Shanghai 201804, China.
Materials (Basel). 2023 Dec 27;17(1):149. doi: 10.3390/ma17010149.
Herein, the toughening mechanism and effects of 3-(aminopropyl)triethoxysilane (3-APTES) intercalation in calcium-silicate-hydrate (CSH) structures were investigated through molecular dynamics simulations. CSH established a model using 11 Å-tobermorite to simulate the tensile properties, toughness, adsorption energy, average orientation displacement and radial distribution function of 3-APTES intercalation at different Ca/Si ratios under conditions of a CVFF force field, an NVT system, and 298 K temperature. Simulation results demonstrate that 3-APTES alters the fracture process of CSH and effectively enhances its tensile properties and toughness. The presence of 3-APTES molecules increases the energy required to destroy CSH, thereby increasing the adsorption energy of CSH crystals. Furthermore, 3-APTES molecules effectively increase the atom density within the CSH structure. As the Ca/Si ratio increases, Ca-O bond formation is enhanced, with noticeable aggregation occurring because of modification by 3-APTES within the CSH structure. This study found that 3-APTES organic compounds can effectively improve the tensile, toughness, adsorption and other properties of the CSH structure, and further improve the microstructure of CSH.
在此，通过分子动力学模拟研究了3-（氨丙基）三乙氧基硅烷（3-APTES）插层到水合硅酸钙（CSH）结构中的增韧机理及其效果。CSH采用11 Å 雪硅钙石建立模型，以模拟在CVFF力场、NVT系统和298 K温度条件下，不同Ca/Si比时3-APTES插层的拉伸性能、韧性、吸附能、平均取向位移和径向分布函数。模拟结果表明，3-APTES改变了CSH的断裂过程，并有效提高了其拉伸性能和韧性。3-APTES分子的存在增加了破坏CSH所需的能量，从而提高了CSH晶体的吸附能。此外，3-APTES分子有效地增加了CSH结构内的原子密度。随着Ca/Si比的增加，Ca-O键的形成增强，由于CSH结构内3-APTES的改性作用，出现了明显的聚集现象。本研究发现，3-APTES有机化合物能有效改善CSH结构的拉伸、韧性、吸附等性能，并进一步改善CSH的微观结构。
