30th Annual Student Research Conference
A Quantitative Evaluation of Aggregation of Heteroatomic Asphaltenes
Hao T. Mai* and Lauren G. Beasley
Dr. Kenneth Carter, Faculty Mentor
Asphaltenes are bulky compounds that exist in crude oil and are known to aggregate and cause obstruction in wells and pipelines. Despite having been a frequently encountered issue in the oil industry, this phenomenon has not been adequately studied. In this computational research, the concentration at which asphaltenes aggregate was quantitatively determined, and the dependence on the alteration of simulated environmental conditions was investigated. The asphaltene molecular models examined contain heteroatoms as inspired by various literature sources, as such molecules are more complicated and realistic than ones containing only carbon and hydrogen. All simulation calculations were performed using the Amber 14 Molecular Dynamics package with the support of GPU-accelerated computers.
Keywords: computational, asphaltene, aggregation, heteroatom, chemimstry, model, quantitative, fuel
Topic(s):Chemistry
Presentation Type: Poster
Session: 7-
Location: GEO - SUB
Time: