Prasianakis N I, Curti E, Kosakowski G, Poonoosamy J, Churakov S V
Department of Nuclear Energy and Safety, Paul Scherrer Institute, Villigen, Switzerland.
Institute of Geological Sciences, University of Bern, Bern, Switzerland.
Sci Rep. 2017 Oct 23;7(1):13765. doi: 10.1038/s41598-017-14142-0.
Mineral precipitation and dissolution in aqueous solutions has a significant effect on solute transport and structural properties of porous media. The understanding of the involved physical mechanisms, which cover a large range of spatial and temporal scales, plays a key role in several geochemical and industrial processes. Here, by coupling pore scale reactive transport simulations with classical nucleation theory, we demonstrate how the interplay between homogeneous and heterogeneous precipitation kinetics along with the non-linear dependence on solute concentration affects the evolution of the system. Such phenomena are usually neglected in pure macroscopic modelling. Comprehensive parametric analysis and comparison with laboratory experiments confirm that incorporation of detailed microscale physical processes in the models is compulsory. This sheds light on the inherent coupling mechanisms and bridges the gap between atomistic processes and macroscopic observations.
水溶液中的矿物沉淀和溶解对溶质运移和多孔介质的结构性质有显著影响。对涉及的物理机制的理解，涵盖了大范围的空间和时间尺度，在多个地球化学和工业过程中起着关键作用。在此，通过将孔隙尺度反应输运模拟与经典成核理论相结合，我们展示了均匀和非均匀沉淀动力学之间的相互作用以及对溶质浓度的非线性依赖如何影响系统的演化。这种现象在纯宏观建模中通常被忽略。全面的参数分析以及与实验室实验的比较证实，在模型中纳入详细的微观尺度物理过程是必不可少的。这揭示了内在的耦合机制，并弥合了原子尺度过程与宏观观测之间的差距。
