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Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics

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Abstract

Context

Graphene has been used as reinforcement of polymeric nanocomposites to increase mechanical and electrical properties. Recently, graphene suspensions have been used for the development of nanofluids in automotive applications, where improvements in convection heat transfer coefficients and pressure drops have been reported. However, dispersions of graphene sheets in a polymeric matrix as well as in a solvent medium are difficult to achieve; that is because Van der Waals, \(\pi -\pi \) and Coulombic interactions cause agglomerations. Surface chemical modifications have been considered as viable options to improve the graphene integration. In this work, we studied the colloidal stability of aqueous solutions of graphene sheets functionalized with (i) carboxylic groups, (ii) 3-amino-propyl tri-ethoxy silane (amphiphilic behavior), (iii) graphene oxide, and (iv) pristine graphene. Results show that the lower sedimentation velocity corresponds to the graphene functionalized with carboxylic groups, which presents the higher colloidal stability. However, the amphiphilic group enhances the interaction energy between graphene and the solvent; we believe that there is a threshold percentage of functionalization that improves the colloidal stability of graphene.

Method

Transport properties of graphene solutions were estimated by using Non-Equilibrium Molecular Dynamics simulations to generate Poiseuille flow in an NVT ensemble. Simulations were developed in the LAMMPS code. The COMPASS Force Field was used for the graphene systems and the TIP3P for the water molecules. Bonds and angles of hydrogen atoms were kept rigid by using the shake algorithm. The molecular models were built through MedeA and visualized with the Ovito software.

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Acknowledgements

The authors want to thank the Mexican National Council for Science and Technology (CONACyT) for the scholarship granted to Isidro Montes Zavala. The financial support of TECNM (No. 14887.22-P), and CONACYT (No. INFR-2015-01-254675) is also gratefully acknowledged.

Funding

This work was supported by Mexican National Institute of Technology (Grant no. 14887.22-P), Mexican National Council for Science and Technology (Grant No. INFR-2015-01-254675).

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Authors and Affiliations

  1. Departamento de Ingeniería Química, Tecnológico Nacional de México en Celaya, Av. Tecnológico y A. García Cubas S/N, 38010, Celaya, Guanajuato, México

    I. Montes-Zavala, E. O. Castrejón-González & V. Rico-Ramírez

  2. Cátedras Conacyt-IFUASLP, Instituto de Física, Av. Manuel Nava 6, Zona Universitaria, 78290, San Luis Potosí, San Luis Potosí, México

    J. A. González-Calderón

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  1. I. Montes-Zavala
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  4. V. Rico-Ramírez
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Contributions

I. Montes-Zavala developed the simulations and wrote a part of the manuscript. E.O. Castrejón-González wrote the manuscript, discussed the results and was the director of the project. J.A. González-Calderón, reviewed the entire paper and contributed in the results discussions. V. Rico-Ramírez, reviewed the entire paper, contributed in the results discussions and in the general redaction of the manuscript.

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Correspondence to E. O. Castrejón-González or J. A. González-Calderón.

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Montes-Zavala, I., Castrejón-González, E.O., González-Calderón, J.A. et al. Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics. J Mol Model 29, 220 (2023). https://doi.org/10.1007/s00894-023-05613-5

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