通过分子动力学模拟的方法，在参照实验数据构建起的初始结构模型的基础上，根据 N-A-S-H 凝胶体系的结构特点，选取 Na 原子、H 2 O 分子及Si2 AlO 10基团作为基本单元的组成，构建了地聚合物凝胶结构模型。根据模拟过程中体系的运动轨迹，进行多次优化模拟操作，计算出 N-A-S-H 凝胶体系的径向分布函数(RDF)、XRD 模拟图谱及力学性能等有关参数，并结合实验数据对所建结构模型的准确性进行了验证。结果表明，分子动力学模拟值与实验值吻合较好，不仅验证了所建结构模型的有效性，也为其在N-A-S-H 凝胶体系的进一步深入研究提供了可能。
Based on the initial structural model referred to experimental data,geopolymeric gel structural model was established by molecular dynamic simulation technique according to structural characterization of N-A-S-H gel.In this model,Na atom,H 2 O molecule,and Si2 AlO 1 0 were chosen as the main compositions of the primary unit.Simulation and optimization of operation was conducted in term ofthe direction of system movement.The accuracy of the proposed model has been verified and confirmed by the comparison of simulations and experi-mental data including computed radial distribution function (PDF),X-ray diffraction (XRD)and mechanical properties.The results show that simulationsresults are in accordance with the experimental data.It not only re-veals the usability of the proposed model but also makes it possible to study on the geopolymeric N-A-S-H gel system deeply.
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