Computational study of asphaltene aggregation: Impact of low concentration species
Presentation Type
Abstract
Faculty Advisor
Hendrik Eshuis
Access Type
Event
Start Date
25-4-2025 1:30 PM
End Date
25-4-2025 2:29 PM
Description
Asphaltenes are a collection of complex hydrocarbon molecules commonly found in crude oil, known for their significant effect on the refining, production, and transportation processes due to their tendency to aggregate. The aggregation process is driven by a variety of factors, which are subject of much debate and research. One such factor is the presence of radicals in asphaltene mixtures. Radical molecules, denoted by their unpaired electrons, show varying effects on asphaltene aggregation. These effects are studied through computational modeling and simulation of methyl radicals and dimers containing the radical and non-radical of asphaltenes to look at such interactions. Quantum chemistry calculations utilizing Density Functional Theory were performed to find binding energies. The results indicate that methyl radicals disrupt the aggregation process by modifying molecular interactions and structural stability. The results of the dimers indicate short-term intramolecular forces, which is also seen at a higher capacity in asphaltene complexes. Interaction energies for various model asphaltene systems are presented and future work is discussed. By understanding the mechanisms of interactions between asphaltenes and radical molecules, researchers can develop better strategies to solve asphaltene-related problems and to understand the long-range dispersion forces present. Continued investigation into the behavior of asphaltenes in the presence of radical molecules is essential for innovation in this sector, ensuring that advancements in understanding asphaltene behavior contribute to maintaining oil as a viable energy source for the future.
Computational study of asphaltene aggregation: Impact of low concentration species
Asphaltenes are a collection of complex hydrocarbon molecules commonly found in crude oil, known for their significant effect on the refining, production, and transportation processes due to their tendency to aggregate. The aggregation process is driven by a variety of factors, which are subject of much debate and research. One such factor is the presence of radicals in asphaltene mixtures. Radical molecules, denoted by their unpaired electrons, show varying effects on asphaltene aggregation. These effects are studied through computational modeling and simulation of methyl radicals and dimers containing the radical and non-radical of asphaltenes to look at such interactions. Quantum chemistry calculations utilizing Density Functional Theory were performed to find binding energies. The results indicate that methyl radicals disrupt the aggregation process by modifying molecular interactions and structural stability. The results of the dimers indicate short-term intramolecular forces, which is also seen at a higher capacity in asphaltene complexes. Interaction energies for various model asphaltene systems are presented and future work is discussed. By understanding the mechanisms of interactions between asphaltenes and radical molecules, researchers can develop better strategies to solve asphaltene-related problems and to understand the long-range dispersion forces present. Continued investigation into the behavior of asphaltenes in the presence of radical molecules is essential for innovation in this sector, ensuring that advancements in understanding asphaltene behavior contribute to maintaining oil as a viable energy source for the future.
Comments
Poster presentation at the 2025 Student Research Symposium.