The safe and long-term transport of CO2 in pipelines is a key component of carbon capture, utilization, and storage (CCUS) infrastructure. However, when water is present, CO2 can form carbonic acid, which leads to severe corrosion in carbon steel pipelines. Conventional corrosion inhibitors often rely on synthetic, petroleum-based chemicals that raise environmental and regulatory concerns. Green, plant-oil-derived inhibitors, using renewable feedstocks such as crude vegetable oils, offer a sustainable alternative. Biocrudes contain complex mixtures of molecules, some of which accelerate corrosion while others act as natural inhibitors.

This project proposes to use molecular dynamics simulations to identify corrosive versus inhibiting molecules and to gain a mechanistic understanding of how different bio-oil components interact with steel surfaces in CO₂-containing environments. These insights will guide the development of green, plant-oil-derived corrosion inhibitors tailored for the wet CO₂ conditions encountered in CCUS and related systems.