New descriptors of connectivity-bottleneck effects improve understanding and prediction of diffusive transport in pore geometries

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-05-15 DOI:10.1016/j.commatsci.2025.113942

Sandra Barman , Holger Rootzén , David Bolin

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引用次数: 0

Abstract

Bottlenecks can drastically reduce transport through porous materials. Previous work has concentrated on constriction-bottlenecks caused by variations in pore size. Here we study connectivity-bottlenecks, which are caused by many paths in the pore network passing through the same small part of the material. We develop three new connectivity descriptors, geodesic channel-strength, pore size-channels, and the closed pore-tortuosity that capture these effects.

Five sets of computer-generated pore geometries with a wide variation in characteristics were used to evaluate the effect bottlenecks have on diffusive transport. We show that low connectivity as measured by the new bottleneck descriptors, can decrease diffusive transport drastically, but that in these data sets constriction-bottlenecks had a smaller effect. We also show that path-lengths and connectivity-bottlenecks can be highly correlated and adjustments using theoretical models of diffusive transport can help separate the effects. We provide a freely available software MIST that can be used to measure connectivity-bottleneck effects.

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新的连通性瓶颈效应描述符提高了对孔隙几何结构中扩散输运的理解和预测

瓶颈可以大大减少通过多孔材料的运输。以前的工作集中在由孔隙大小变化引起的收缩瓶颈上。在这里，我们研究了连接瓶颈，这是由孔隙网络中的许多路径通过材料的同一小部分引起的。我们开发了三种新的连通性描述符，测地线通道强度，孔径通道和封闭孔隙扭曲度来捕捉这些影响。研究人员利用计算机生成的五组孔隙几何形状来评估瓶颈对扩散输送的影响，这些孔隙几何形状特征差异很大。我们表明，通过新的瓶颈描述符测量的低连通性可以大幅降低扩散传输，但在这些数据集中，收缩瓶颈的影响较小。我们还表明，路径长度和连接瓶颈可以高度相关，使用扩散输运的理论模型进行调整可以帮助分离这种影响。我们提供了一个免费的软件MIST，可用于测量连接瓶颈效应。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.