Multiscale modelling of chloride transport in cementitious materials at the atomic and pore network scales

To reduce the CO2 footprint of construction materials, concrete producers blend their cement with Supplementary Cementitious Materials (SCMs). And even though such blended systems are eco-friendlier than the Ordinary Portland Cement (OPC), they are required to respect standards. In this context, understanding and predicting the durability of...

How do ions contribute to brine-hydrophobic hydrocarbon Interfaces? An in silico study

HYPOTHESIS: The saltwater-oil interface is of broad implication in geochemistry and petroleum disciplines. To date, the main focus has been on the surface contribution of polar, heavy compounds of crude oil, widely neglecting the role of non-polar hydrocarbons. However, non-polar compounds are expected to contribute to characteristics of oil...

Measuring surface charge: Why experimental characterization and molecular modeling should be coupled

Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which provides limited insight into the distribution and dynamics of charge across the interface, and which...