Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment

• Main Authors: Durell S. Desmond (12003163), Diana Saltymakova (12003166), Odile Crabeck (10916971), Georg Schreckenbach (1489096), James D. Xidos (2004532), David G. Barber (2228200), Dustin Isleifson (8003573), Gary A. Stern (1473424)
• Format: Other Non-Article Part of Journal/Newspaper
• Language: unknown
• Published: 2022
• Subjects: Ecology; Inorganic Chemistry; Space Science; Environmental Sciences not elsewhere classified; Biological Sciences not elsewhere classified; Chemical Sciences not elsewhere classified; sea ice environment; salinities taken throughout; pure liquid solutes; pristine marine environment; open ice conditions; lower salt concentration; computational quantum chemistry; arctic environment threatens; oil exploration within; lighter molecules showed; northern arctic; vapor pressures; shipping traffic; results suggest; relative movements; relative movement; physical properties; petroleum hydrocarbons; oil constituents; oil behavior; molecular volumes; microscopic level; local inhabitants; greater tendency; greater solubility; crude oil; better understanding; accidental releases; Arctic; Sea ice
• Online Access: https://doi.org/10.1021/acs.jpca.1c08357.s001

Decreases in Arctic Sea ice extent and thickness have led to more open ice conditions, encouraging both shipping traffic and oil exploration within the northern Arctic. As a result, the increased potential for accidental releases of crude oil or fuel into the Arctic environment threatens the pristine marine environment, its ecosystem, and local inhabitants. Thus, there is a need to develop a better understanding of oil behavior in a sea ice environment on a microscopic level. Computational quantum chemistry was used to simulate the effects of evaporation, dissolution, and partitioning within sea ice. Vapor pressures, solubilities, octanol–water partition coefficients, and molecular volumes were calculated using quantum chemistry and thermodynamics for pure liquid solutes (oil constituents) of interest. These calculations incorporated experimentally measured temperatures and salinities taken throughout an oil-in-ice mesocosm experiment conducted at the University of Manitoba in 2017. Their potential for interpreting the relative movements of oil constituents was assessed. Our results suggest that the relative movement of oil constituents is influenced by differences in physical properties. Lighter molecules showed a greater tendency to be controlled by brine advection processes due to their greater solubility. Molecules which are more hydrophobic were found to concentrate in areas of lower salt concentration.