BOOK OF ABSTRACTS 149 IHSS&IWA26 / BRNO / CZECHIA / 23–28 August 2026 Thursday, 27 August 2026 / Hall C Soil Organic Matter, Caustobiolites, and Biochar SL74 Stabilization Mechanisms of Organic Materials on Clay Surfaces Edgar Galicia-Andrés Institute of Molecular Modeling and Simulation, BOKU University Organic materials bound to mineral surfaces refer to organic compounds found in soil such as natural organic matter of lignocellulose materials interacting with mineral surfaces. Such interactions lead to a hierarchy of aggregates which build-up until macroscopic scales. Such aggregates provide soil with properties and functions that depend on type of minerals, organic matter nature, local conditions, external conditions such as, weathering or anthropomorphic influence. Therefore, the stability mechanisms of soil is reflected at the most basic level on molecular. In this regard, computer simulations offer the possibility to access molecular scales, serving as virtual microscopes, to characterize aggregates at realistic conditions without technical difficulties to measure samples, disturbing or destruction of the samples that ultimately lead to under/over-estimation of measurements. This makes simulation methods ideal to characterize soil samples and provide with molecular signatures that address to solve issues such as carbon sequestration. In this work, we characterized such aggregates with different organic composition by using molecular dynamic simulations. We observed that all aggregates exhibit unique responses in terms of the electric double layer and derived properties such as charge density profiles and structural properties.
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