Reactivity of minerals is controlled by chemical processes at mineral-fluid interfaces acting at different time- and length scales. Various modeling approaches are available to characterize scale-specific aspects of mineral-fluid interface chemistry. Most fundamental aspects of mineral reactivity are provided by atomic scale simulations. Several attempts have been made to interpret macroscopic observation based on atomic scale simulations alone. Many of them have failed however, because of neglecting the pore scale transport phenomena. Pore scale simulation, provide an elegant way to link idealized nanometer scale atomistic description of mineral reactivity with structural and compositional heterogeneities of natural systems. The main challenges are the spatial and temporal coupling of physical models and the upscaling of transport parameters for the macroscopic interpretation of the system behavior. This paper summarizes the current molecular-scale knowledge on mineral-fluid interface chemistry, obtained from complementary coarse-grain simulation approaches. Using the most recent developments in this field, we highlight the complexity and challenges of the pore-scale modeling and suggest a roadmap for the process-based description of mineral dissolution/precipitation across different scales.

中文翻译：

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回顾多孔介质中质量传输和矿物反应性基于过程的整体描述的现状和挑战

矿物的反应性受矿物-流体界面处以不同时间和长度尺度作用的化学过程控制。多种建模方法可用于表征矿物-流体界面化学的特定尺度方面。矿物反应性的最基本方面是由原子尺度模拟提供的。已经进行了多次尝试来解释仅基于原子尺度模拟的宏观观察。然而，由于忽略了孔隙尺度传输现象，它们中的许多都失败了。孔隙尺度模拟提供了一种将矿物反应性的理想化纳米尺度原子描述与自然系统的结构和组成异质性联系起来的优雅方式。主要挑战是物理模型的空间和时间耦合以及传输参数的放大以对系统行为进行宏观解释。本文总结了当前从互补粗晶粒模拟方法中获得的矿物-流体界面化学的分子尺度知识。利用该领域的最新进展，我们强调了孔隙尺度建模的复杂性和挑战，并为基于过程的不同尺度矿物溶解/沉淀描述提出了路线图。