Lindqwister Winston, Veveakis Manolis, Lesueur Martin
Faculty of Civil Engineering and Geosciences, Delft University of Technology, Stevinweg 1, 2628CN Delft, Netherlands.
Department of Civil and Environmental Engineering, Duke University, 121 Hudson Hall, Campus Box 90287, Durham, North Carolina 27708, United States.
ACS Omega. 2025 May 21;10(21):21553-21567. doi: 10.1021/acsomega.5c00641. eCollection 2025 Jun 3.
Through rocks and concrete, batteries, and bone, porous media represent a wide class of materials whose chemical makeup and reactivity directly impact their behavior at multiple scales. While various theoretical and computational models have been implemented to capture the chemical behavior of these systems, none have investigated how the very geometry of porous media, the structures that make these materials porous and define the interfaces between solids and fluids, affects these behaviors. Through this work, we explored Minkowski functionals-geometric morphometers that describe the spatial and topological features of a convex space-to investigate how microstructural morphology affects systemic chemical performance. Using a novel asynchronous cellular automaton known as a surface chemical reaction network (CRN) to model chemical behavior, linkages were found between Minkowski functionals and equilibrium constant, as well as properties related to the dynamics of the microstructure's reaction quotient. These quantities, in turn, give insight into how morphology affects bulk porous media properties, such as Gibbs' free energy.
通过岩石、混凝土、电池和骨骼，多孔介质代表了一大类材料，其化学组成和反应性直接影响它们在多个尺度上的行为。虽然已经实施了各种理论和计算模型来捕捉这些系统的化学行为，但没有一个研究过多孔介质的几何形状，即使这些材料具有多孔性并定义固体与流体之间界面的结构，是如何影响这些行为的。通过这项工作，我们探索了闵可夫斯基泛函——描述凸空间空间和拓扑特征的几何形态计量学——来研究微观结构形态如何影响系统化学性能。使用一种称为表面化学反应网络（CRN）的新型异步细胞自动机来模拟化学行为，发现了闵可夫斯基泛函与平衡常数之间的联系，以及与微观结构反应商动力学相关的性质。反过来，这些量有助于深入了解形态如何影响整体多孔介质性质，如吉布斯自由能。
