Inhibition of asphaltene aggregation using deep eutectic solvents: COSMO-RS calculations and experimental validation

Kumar, Nikhil; Mohan, Mood; Smith, Jeremy C.; Simmons, Blake A.; Singh, Seema; Banerjee, Tamal

doi:10.1016/j.molliq.2024.124471

Title: Inhibition of asphaltene aggregation using deep eutectic solvents: COSMO-RS calculations and experimental validation

Journal Article · 13 March 2024 · Journal of Molecular Liquids

DOI: https://doi.org/10.1016/j.molliq.2024.124471 · OSTI ID:2333785

Kumar, Nikhil ^[1];

^[2];

^[3]; Simmons, Blake A. ^[4]; Singh, Seema ^[5];

^[1]

Indian Inst. of Technology Guwahati (India)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Joint BioEnergy Institute (JBEI), Emeryville, CA (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Joint BioEnergy Institute (JBEI), Emeryville, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Joint BioEnergy Institute (JBEI), Emeryville, CA (United States)

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. Finally, the present approach opens pathways to rationally design and understand the impact of structural variation of DESs based on their interactions with asphaltene.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 2333785

Alternate ID(s):: OSTI ID: 2369900

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Journal Issue: 1 Vol. 400; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Asphaltene
Deep Eutectic Solvents
COSMO-RS
Solubility
FTIR
NMR

Title: Inhibition of asphaltene aggregation using deep eutectic solvents: COSMO-RS calculations and experimental validation

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