Molecular simulation has emerged as a cornerstone technique for unravelling the adsorption, intercalation and transport of carbon dioxide within layered clay minerals. By combining molecular dynamics ...

High-performance epoxy systems are extensively used in structural polymer‒matrix composites for aerospace vehicles. The evolution of the thermomechanical properties of these epoxies significantly ...

More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by Modesto ...