碱激发粉煤灰反应机理与过程控制的多尺度研究

项目名称： 碱激发粉煤灰反应机理与过程控制的多尺度研究

项目编号： No.51202172

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 无机非金属材料学科

项目作者： 沈春华

作者单位： 武汉理工大学

项目金额： 24万元

中文摘要： 碱激发粉煤灰早期反应的快速性与过程交叠性、反应物与产物的非晶特性以及结构特征的不明确性等因素导致了碱激发粉煤灰反应的机理仅停留在定性描述化阶段，不能指导相应材料设计和过程控制，使材料并未得到实际工程的广泛应用。本项目拟结合结构计算和性能测试，解决粉煤灰玻璃相、碱激发粉煤灰产物的组成与结构特征；进一步结合计算化学方法、反应热动力学模拟和实验测试，从反应过程中各相分子结构演变、表面与界面形态变化、反应能量变化等的多尺度综合研判，揭示反应过程中玻璃相的解聚、离子迁移、基团再聚合及各过程的交互影响等规律，阐释碱激发粉煤灰反应机理，确立反应控制因素。通过研究，力图建立基于反应物组成与结构信息、反应条件以及过程控制因素在内的多参数反应模型，为碱激发粉煤灰材料的配合比设计、施工控制等提供理论依据，为实现碱激发粉煤灰材料的广泛工程化应用提供指导，并为铝硅质固体废弃物的综合利用提供参考。

中文关键词： 碱激发粉煤灰；玻璃相；结构演变；热动力学；材料设计

英文摘要： Because of its very fast reaction and process overlapping at early stage, the unresolved vitreous structural characteristics of fly-ash and the corresponding reaction products, the mechanism of alkali-activated fly-ash reaction is still unclear and remains in a description model stage, which makes the materials design and processing control unable, then results in the non-extensive field application. In this project, the combination of structural calculation and property testing will be used to determine the composition and structure of glass phase in fly-ash and the alkali-activated fly-ash products, based on the results, the phase structure changes, surface and interface Morphological development and the energies evolution will be comprehensively studied at multiscale using computational chemistry, thermodynamics simulation and experimental tests, thus, the dissolution of glass phases in fly-ash, ions migration during reaction, ionic groups repolymerization and their interactive effects will be revealed, so that the reaction mechanism reached, and the controlling factors determined. through the investigations in this project, a multi-parameter reaction model will be established based on the original components and structural issues, reaction initial conditions and parameters related to processing control facto

英文关键词： alkali-activated fly-ash；amorphous；structure evolution；thermodynamics；material design