Atomistic modeling of oil shale kerogen and asphaltenes

Kerogen is a mixture of organic chemical compounds that make up a portion of the organic matter in sedimentary rocks. It is insoluble in normal organic solvents because of the large molecular weight (upwards of several thousand Daltons). When heated in the Earth's crust (oil window ca. 60 ° - 120 °C; gas window ca. 120 ° - 150 °C) some types of kerogen release hydrocarbons in the form of crude oil or natural gas, collectively known as fossil fuels. Kerogens can also be found in rocks such as shale, as oil shale deposits. Asphaltenes are molecular substances found in crude oil. They are one of the major components in heavy oils, tar sands, and biodegraded oils (∼15%) which are expected to feature prominently in the world's energy mix in the decades to come. The objective of this study is to develop 3D structures of kerogens and asphaltenes that can be used to model their interaction with the inorganic matter of the rock for the purpose of identifying novel means of extracting them with a smaller carbon footprint.