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On the mixing of graphene and oleic acid in kerosene: a dissipative particle dynamics study

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Abstract

In this article, we focus to model and study a coarse-grained single layer graphene nanosheet for its surface-coverage effects using dissipative particle dynamics (DPD) simulation. In particular, the DPD simulations considering oleic acid as surfactant molecules have been accomplished to explore the adsorbed structure of graphene–oleic acid species. A weak and dynamic assembly of oleic acid molecules near graphene nanosheet is predicted. For equilibrium structure and subsequent calibration, the graphene nanosheets soaked in water have been studied by varying bond stretching and angular stiffnesses in the simulation box. The set of interaction parameters for different bead combinations were calculated using Monte Carlo method by taking a trajectory of each chemical species providing various spatial configurations. The DPD simulation forecasts a short-range molecular ordering mediated via physicochemical interaction between hydrophilic head of free oleic acid molecules and beads of planar graphene nanosheet. In general, the simulation study forecasts an insight onto the structure of graphene nanosheets and their interactions with nanoparticles coated with oleic acid under variable experimental conditions. On the basis of observations in the computer modelling, we summarized the results that how these can help in coherent design of hybrid graphene nanosheet based nanocomposites for technological applications in near future.

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Acknowledgements

The work was supported by UGC-BSR Research Start-Up-Grant F.30-420/2018(BSR), UGC, India, and by Brazilian agencies CNPq and CAPES. AS also acknowledges the encouragement by Madhya Pradesh Council of Science and Technology (MPCST), India, and financial assistance provided in the form of MP Young Scientist Award and subsequent financial support under its FTYS scheme (sanction order no. 3063/CST/FTYS/2019).

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  1. Ajay Shankar and Mahesh Chand these authors have contributed equally.

Authors and Affiliations

  1. Department of Chemistry, Indira Gandhi National Tribal University, Amarkantak, Madhya Pradesh, 484887, India

    Ajay Shankar

  2. Laboratory of Environmental and Applied Nanoscience, Faculty of Planaltina Campus, University of Brasilia, Brasilia, 73345-010, Brazil

    Mahesh Chand

  3. Complex Fluids Group, Institute of Physics, University of Brasilia, Brasilia, 70910-900, Brazil

    Mahesh Chand

  4. Department of Chemistry, SRM University, Delhi-NCR, Sonipat, Haryana, 131029, India

    Sandeep Sharma

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Shankar, A., Chand, M. & Sharma, S. On the mixing of graphene and oleic acid in kerosene: a dissipative particle dynamics study. Appl. Phys. A 128, 224 (2022). https://doi.org/10.1007/s00339-022-05355-w

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