Soil microaggregates contain components of organic and inorganic nature. These components interact at the molecular scale forming a hierarchy of aggregates which can build up to reach landscape scales. Such aggregates provide soil with unique properties that depend on a wide range of factors such as the type of minerals and soil organic matter, their location, parent materials, weathering conditions and even human influence. Moreover, molecular interactions are responsible to provide stability to soil which has been discussed as key factor to the decrease of carbon sequestration.

In this regard, computer simulations offer the possibility to access molecular scales, serving as virtual microscopes, to characterize complex systems such as soil at realistic conditions without typical problems such as 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 particular problems on adsorption of components to soil or even strategies to mitigate climate change.

In this work, we characterized organo-mineral aggregates with different organic composition by using molecular dynamic simulations. We observed that all aggregates exhibit unique responses which result in the development of the electric double layer. We characterize the electric double layer in terms of its charge density profiles and structural properties. By providing a deep understanding at the molecular level of specific organo-mineral aggregates, it could lead to an improvement tunnable to specific soils in several fields such as better design of pesticides, implementation of new strategies for carbon sequestration, efficient removal of pollutants such as toxic heavy metals and organic compounds.