Wang Qing, Li Hewei, Ding Zhaoyang, Shan Rui, Zhao Mingyu
College of Materials Science and Engineering, Shenyang Jianzhu University, Shenyang 110168, China.
National Engineering Research Center of Building Technology, Beijing 101100, China.
Materials (Basel). 2024 Dec 13;17(24):6103. doi: 10.3390/ma17246103.
A geopolymer is a low-carbon cementitious material, and its condensation process is akin to the formation of inorganic polymers. The crystal phase of synthesized geopolymers was identified using XRD; the scattering peaks of amorphous phases were analyzed, and the zeolite minerals akin to different n(Si)/n(Al) geopolymers were determined. Based on this, a model structure of N-A-S-H geopolymers was established. The molecular dynamics structure of the model was simulated, and the density, energy, and bulk modulus of the model were calculated using three different force fields. According to the calculation results, the most suitable force field for N-A-S-H calculation is COMPASS III. In this study, all calculations were performed using MaterialsStudio 7.0. The research process introduces a new modeling method for geopolymers, similar to building C-S-H based on Tobermorite, which aids in advancing the molecular dynamics simulation of geopolymers.
地质聚合物是一种低碳胶凝材料，其缩聚过程类似于无机聚合物的形成。使用X射线衍射仪（XRD）确定合成地质聚合物的晶相；分析非晶相的散射峰，并确定与不同n(Si)/n(Al)地质聚合物类似的沸石矿物。在此基础上，建立了N-A-S-H地质聚合物的模型结构。模拟了该模型的分子动力学结构，并使用三种不同的力场计算了模型的密度、能量和体积模量。根据计算结果，用于N-A-S-H计算的最合适力场是COMPASS III。在本研究中，所有计算均使用MaterialsStudio 7.0进行。该研究过程为地质聚合物引入了一种新的建模方法，类似于基于托贝莫来石构建C-S-H，这有助于推进地质聚合物的分子动力学模拟。
