Stanford Advisors

All Publications

  • Investigation of mechanical properties and structural integrity of graphene aerogels via molecular dynamics simulations. Physical chemistry chemical physics : PCCP Zheng, B., Liu, C., Li, Z., Carraro, C., Maboudian, R., Senesky, D. G., Gu, G. X. 2023


    Graphene aerogel (GA), a 3D carbon-based nanostructure built on 2D graphene sheets, is well known for being the lightest solid material ever synthesized. It also possesses many other exceptional properties, such as high specific surface area and large liquid absorption capacity, thanks to its ultra-high porosity. Computationally, the mechanical properties of GA have been studied by molecular dynamics (MD) simulations, which uncover nanoscale mechanisms beyond experimental observations. However, studies on how GA structures and properties evolve in response to simulation parameter changes, which provide valuable insights to experimentalists, have been lacking. In addition, the differences between the calculated properties via simulations and experimental measurements have rarely been discussed. To address the shortcomings mentioned above, in this study, we systematically study various mechanical properties and the structural integrity of GA as a function of a wide range of simulation parameters. Results show that during the in silico GA preparation, smaller and less spherical inclusions (mimicking the effect of water clusters in experiments) are conducive to strength and stiffness but may lead to brittleness. Additionally, it is revealed that a structurally valid GA in the MD simulation requires the number of bonds per atom to be at least 1.40, otherwise the GA building blocks are not fully interconnected. Finally, our calculation results are compared with experiments to showcase both the power and the limitations of the simulation technique. This work may shed light on the improvement of computational approaches for GA as well as other novel nanomaterials.

    View details for DOI 10.1039/d3cp02585c

    View details for PubMedID 37580983

  • Ordered porous RGO/SnO2 thin films for ultrasensitive humidity detection JOURNAL OF MATERIALS CHEMISTRY C Li, Z., Gardner, D. W., Xia, Y., Zhao, S., Pan, A., Goel, N., Bart, S., Liu, C., Yi, J., Carraro, C., Maboudian, R. 2023

    View details for DOI 10.1039/d3tc00983a

    View details for Web of Science ID 001018577900001

  • Synthesis and characterization of UiO-66-NH2 incorporated graphene aerogel composites and their utilization for absorption of organic liquids CARBON Li, Z., Liu, C., Frick, J., Davey, A. K., Dods, M. N., Carraro, C., Senesky, D. G., Maboudian, R. 2023; 201: 561-567