Abstract
Asphaltene precipitation/deposition adversely affects various oil and gas processes, such as oil recovery, transportation, and petroleum processing. The resulting increase in viscosity of crude oil decreases distillate yields creating unstable phase separation. Deep eutectic solvents (DESs) have recently gained interest as inhibitors of asphaltene aggregation. The goal of the present study is to derive the mechanism of inhibition of petroleum asphaltene aggregation by a novel screening of DESs. An archipelago-based chemical structure of asphaltene was adopted for performing quantum chemical calculations. The structure was used in the conductor-like screening model for real solvents (COSMO-RS) model to screen potential DESs for asphaltene precipitation. It was found that DESs containing thymol were the most promising of the 153 DES combinations screened. The COSMO-RS predictions were validated experimentally using solubility data of asphaltene in DESs. Among the studied DESs, thymol-diphenyl ether provided the highest solubility for asphaltene, which was further validated using the experimental and the COSMO-RS predicted data. In addition, to characterize the structural interactions between asphaltene and DESs, Fourier transform infrared (FTIR) spectroscopy and nuclear magnetic resonance (NMR) measurements were performed. It was found that strong interaction between asphaltene and the DESs is responsible for the higher asphaltene dispersion. The present approach opens pathways to rationally design and understand the impact of structural variation of DESs based on their interactions with asphaltene.
| Original language | English |
|---|---|
| Article number | 124471 |
| Journal | Journal of Molecular Liquids |
| Volume | 400 |
| DOIs | |
| State | Published - Apr 15 2024 |
Funding
This work was part of the DOE Joint BioEnergy Institute (http:// www.jbei.org) supported by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U. S. Department of Energy. Support was also provided by the US Department of Energy (DOE), Office of Science, through the Genomic Science Program, Office of Biological and Environmental Research (contract no. FWP ERKP752). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The authors N. K. and T. B. would like to acknowledge the support of PARAM-ISHAN supercomputer facility for quantum calculation of IIT Guwahati. The author further acknowledges the Central Instrument of Facility (CIF) at the Indian Institute of Technology Guwahati for providing the FTIR and 600 MHz NMR facility. This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan (https://energy.gov/doe-public-access-plan). This work was part of the DOE Joint BioEnergy Institute (http:// www.jbei.org) supported by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U. S. Department of Energy. Support was also provided by the US Department of Energy (DOE), Office of Science, through the Genomic Science Program, Office of Biological and Environmental Research (contract no. FWP ERKP752). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The authors N. K. and T. B. would like to acknowledge the support of PARAM-ISHAN supercomputer facility for quantum calculation of IIT Guwahati. The author further acknowledges the Central Instrument of Facility (CIF) at the Indian Institute of Technology Guwahati for providing the FTIR and 600 MHz NMR facility.
Keywords
- Asphaltene
- COSMO-RS
- Deep Eutectic Solvents
- FTIR
- NMR
- Solubility