Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite

Abstract

Molecular dynamics modeling of systems containing a Na-exchanged hectorite and model natural organic matter molecules along with pure H₂O, pure CO₂, or a mixture of H₂O and CO₂ provides significant new insight into the molecular scale interactions among silicate surfaces, dissolved cations and organic molecules, H₂O and CO₂.