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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations

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Abstract

The modulation of bulk properties including the cohesive strength and the solubility of the asphaltenes, due to the inclusion of graphene nanosheets and the thermoplastic polymer, is probed by performing all-atom classical molecular dynamics (MD) simulations. The impact of morphological heterogeneity, including the size of the aromatic core of the asphaltene molecule, the nature of the heteroatom attached to the aromatic core, the orientation of the graphene nanosheets, and the surface area of the nanomaterial, on the bulk properties of the model systems of nanocomposites and interfaces is explored. The cohesive strength of the asphaltene composites is significantly enhanced by the introduction of graphene nanosheets. The addition of styrene–butadiene–styrene (SBS) block copolymer into the graphene-reinforced asphaltene systems improves the cohesive strength, structural plasticity, and compatibility between the nanomaterial and the asphaltenes. The π–π stacking interaction between the graphitic surface and the aromatic core of the asphaltene is identified to be the major driving force for modulating the cohesive strength. The dispersion interaction maximizes in the hierarchical layered structure compared to the randomly oriented structure of the graphene nanosheets and the asphaltene molecules. The energetics of non-covalent interaction are further assessed within the framework of dispersion-corrected density functional theory (DFT)-based methods. The DFT-derived adsorption energies and thermochemical properties substantiate the stronger interaction and the thermodynamic favorability of the adsorption processes in both the gas phase and solvent medium (toluene). The simulated IR and Raman spectra are also analyzed to reveal the nature of the interaction.

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Data availability

The data that support the findings of this computational study are available from the corresponding author on reasonable request. 

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Acknowledgements

The work described in this document was conducted in the Center for Computational Chemistry at Jackson State University. The Authors would like to acknowledge the support provided by the US Army Engineer Research and Development Center (ERDC) and the Military Engineering Research and Development Area under contract W912HZ-21C0040. Permission to publish was granted by the ERDC Geotechnical and Structures Laboratory. The authors would like to thank Dr. Glake Hill, Professor of Chemistry, Jackson State University, for providing access to computational facilities, especially the Material Science Suite of the Schrödinger code. The authors acknowledge HPC at The University of Southern Mississippi supported by the National Science Foundation under the Major Research Instrumentation (MRI) program via Grant # ACI 1626217.

Funding

The financial assistance was provided by the Military Engineering BAA Contract No. W912HZ21C0040, and the Department of Defense (DoD) (Award No. W911NF-21-S-0011). The research described and the resulting data presented herein were funded under CA BO340 497014 Project, “Graphene Applications for Military Engineering,” under Contract W912HZ-21C0040, managed by the US Army Engineer Research and Development Center.

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  1. Center for Computational Chemistry, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS, 39217, USA

    Pabitra Narayan Samanta, Devashis Majumdar & Jerzy Leszczynski

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P. N. S. designed the model and the computational framework, performed simulations, and analyzed the data. The first draft of the manuscript was written by P. N. S. and all authors commented on previous versions of the manuscript. D. M. and J. L. conceived the study and were in charge of overall direction and planning. All authors provided critical feedback and helped shape the research, analysis and manuscript.

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Correspondence to Jerzy Leszczynski.

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Samanta, P.N., Majumdar, D. & Leszczynski, J. Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02330-4

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