This study focuses on the numerical modeling of the reaction and microstructure development of a one-part granite-based geopolymer, which is often used for carbon capture and storage (CCS) applications. This work extends the capabilities of GeoMicro3D to model one-part geopolymers containing different precursors and activators (solid and in solution). The model considers the particle size distribution of different solids and the real shape of particles to prepare the initial simulation domain. Further, the dissolution rates of different solids estimated from the experiments were used to model the dissolution of different elements in the pore solution. Subsequently, the model utilizes classical nucleation probability modeling coupled with thermodynamic modeling to estimate the precipitation of products in the microstructure. Experiments were performed to study the pore solution, reaction degree, and amount of products in the microstructure, which were further compared with the simulation results to check the rationality of the model.

中文翻译：

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用于井筒应用的单组分地质聚合物的反应和微观结构开发 - 实验和数值研究


本研究的重点是单组分花岗岩基地聚合物的反应和微观结构开发的数值建模，该聚合物通常用于碳捕获和储存 （CCS） 应用。这项工作扩展了 GeoMicro3D 的功能，以模拟包含不同前驱体和活化剂（固体和溶液）的单组分地质聚合物。该模型考虑了不同固体的粒度分布和颗粒的真实形状，以准备初始仿真域。此外，使用从实验中估计的不同固体的溶出速率来模拟孔隙溶液中不同元素的溶出度。随后，该模型利用经典的成核概率模型与热力学模型相结合来估计微观结构中产物的沉淀。通过实验研究了微观结构中的孔隙溶液、反应程度和产物量，并进一步与仿真结果进行比较，以验证模型的合理性。