Data underlying the PhD thesis: Temperature-chemistry-microstructure correlations for alkali-activated binders

This collection of files contains raw and treated datasets utilized for the PhD thesis entitled 'Temperature-chemistry-microstructure correlations for alkali-activated binders'. The goal of this PhD project was to correlate intrinsic characteristics of precursors - chemical composition and glass structure, processing conditions - alkalinity of activator solution and curing temperature, and microstructural features of alkali-activated materials. The work initiated with the experimental characterization of precursors, made through X-ray diffraction and infrared and Raman spectroscopy, and proceeded with the study of kinetics of dissolution, assessed via inductively coupled plasma optical emission spectroscopy. The validity of the dissolution experiments was assessed via calculation of effective saturation indices of reaction products through thermodynamic models, performed with the GEMs software, assuring that the experiments were occurring within the forward dissolution regime of dissolution. In sequence, pastes of precursors made with different activators, prepared and cured in different conditions, were characterized at different ages. X-ray diffraction, differential thermogravimetric analysis, infrared spectroscopy and scanning electron microscopy were implemented to evaluate the evolution in reaction products and degree of reaction, correlating these features to the initial mix design and curing conditions. Finally, model pastes were modelled utilizing a combined kinetic-thermodynamic approach through the GeoMicro3D program. The simulations, based in principles of nucleation probability, reactive mass transport, and thermodynamic equilibrium, allowed the observations of digital microstructures at different ages, and the accuracy of the developed models was verified and positively validated against experimental scenarios implemented throughout the thesis. The 'readme.txt' file explains the contents of each individual file and how they were utilized for the manuscript.

本文件集包含用于题为《碱激发胶凝材料的温度-化学组成-微观结构相关性》（Temperature-chemistry-microstructure correlations for alkali-activated binders）的博士学位论文的原始与处理后数据集。本博士研究项目的目标在于关联碱激发材料的前驱体（precursors）固有特性（化学组成与玻璃态结构）、制备工艺条件（激发剂溶液碱度与养护温度）以及微观结构特征之间的相关性。研究工作首先通过X射线衍射（X-ray diffraction）、红外光谱与拉曼光谱对前驱体开展实验表征，随后借助电感耦合等离子体光学发射光谱（inductively coupled plasma optical emission spectroscopy）对溶解动力学展开研究。本研究借助GEMs软件搭建热力学模型，通过计算反应产物的有效饱和指数来评估溶解实验的有效性，确保实验处于正向溶解区间内。随后，对采用不同激发剂制备、在不同工艺条件下养护的前驱体浆体，在不同养护龄期开展表征。研究采用X射线衍射、差示热重分析（differential thermogravimetric analysis）、红外光谱以及扫描电子显微镜（scanning electron microscopy），对反应产物的演变与反应程度进行评估，并将这些特征与初始配合比设计及养护条件进行关联。最后，借助GeoMicro3D程序，采用动力学-热力学耦合方法对模拟浆体进行建模。本次模拟基于成核概率、反应质量传输与热力学平衡原理，能够获取不同龄期的数字化微观结构；所开发模型的准确性通过与本论文全程开展的实验场景进行对比得到了验证与正向确认。"readme.txt"文件说明了各单个文件的内容及其在论文稿件中的使用方式。