Abstract A generic modeling framework is presented to relate microstructural changes, i.e. changes in the pore volume distribution and phase assemblage, and mass transport in cement-based materials. The modeling framework accounts for mass transport and chemical equilibrium between ions in the pore solution and solid hydrates by means of an extended version of the Poisson-Nernst-Planck equation, in which the chemical equilibrium is solved by the external geochemical code IPHREEQC. Results of numerical studies concerning carbonation and leaching of a cement-based material indicate significant changes in mass transport properties due to chemical reactions leading to alterations in the microstructure. The resulting highly non-linear (both spatial and temporal) microstructural changes are thereby depending on the exposure and indicate that interactions between chemical reactions, pore structure changes, and mass transport have to be accounted for as a whole.

中文翻译：

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水泥基材料的微观结构变化和质量传输：一种建模方法

摘要 提出了一种通用建模框架来关联微观结构的变化，即孔隙体积分布和相组合的变化，以及水泥基材料的质量传输。建模框架通过泊松-能斯特-普朗克方程的扩展版本解释了孔隙溶液中离子与固体水合物之间的质量传递和化学平衡，其中化学平衡由外部地球化学代码 IPHREEQC 求解。关于水泥基材料的碳化和浸出的数值研究结果表明，由于化学反应导致微观结构发生变化，传质特性发生了显着变化。