Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

Laxman Kumar Kundarapu, Satyajeet Choudhury, Sriprasad Acharya, Anoop Kishore Vatti, Sudharsan Pandiyan, Shivaprasad Gadag, Usha Yogendra Nayak, Poulumi Dey

Research output: Contribution to journalArticlepeer-review

Abstract

The aggregation behavior of asphaltene in the toluene-hexane mixture is systematically investigated using experimental techniques such as optical microscopy and Fourier-transform infrared spectroscopy (FTIR) combined with molecular dynamics (MD) simulations. The optical images of various asphaltene concentrations are processed to determine the size of asphaltene aggregates. FTIR is performed within our work in order to understand the formation of aggregates and its interaction with the solvent mixture. MD simulations are employed to achieve atomistic insights into the aggregation behavior of asphaltene. The end-to-end distance of the asphaltene molecule is calculated for various asphaltene concentrations in the toluene-hexane mixture. The dynamical properties of the asphaltene aggregates such as the diffusion coefficient and shear viscosity are calculated. Further, an in-depth analysis of the density contours is performed to probe the clusterization of asphaltene. Thus obtained structural and dynamical properties of the asphaltene aggregates in the toluene-hexane mixture are compared with our experimental findings. Our results thereby highlight the importance of the combined experimental and theoretical study to achieve deeper and better insights into the aggregation behavior of asphaltene in toluene-hexane mixture.

Original languageEnglish
Article number116812
JournalJournal of Molecular Liquids
DOIs
Publication statusAccepted/In press - 2021

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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