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Creators/Authors contains: "Liao, Yiliang"

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  1. Free, publicly-accessible full text available March 1, 2024
  2. Free, publicly-accessible full text available August 1, 2023
  3. Graphene with in-plane nanoholes, named holey graphene, shows great potential in electrochemical applications due to its fast mass transport and improved electrochemical activity. Scalable nanomanufacturing of holey graphene is generally based on chemical etching using hydrogen peroxide to form through-the-thickness nanoholes on the basal plane of graphene. In this study, we probe into the fundamental mechanisms of nanohole formation under peroxide etching via an integrated experimental and computational effort. The research results show that the growth of nanoholes during the etching of graphene oxide is achieved by a three-stage reduction–oxidation–reduction procedure. First, it is demonstrated that vacancy defects are formed via a partial reduction-based pretreatment. Second, hydrogen peroxide reacts preferentially with the edge-sites of defect areas on graphene oxide sheets, leading to the formation of various oxygen-containing functional groups. Third, the carbon atoms around the defects are removed along with the neighboring carbon atoms via reduction. By advancing the understanding of process mechanisms, we further demonstrate an improved nanomanufacturing strategy, in which graphene oxide with a high density of defects is introduced for peroxide etching, leading to enhanced nanohole formation.
    Free, publicly-accessible full text available March 24, 2023
  4. Abstract The rational design of the electronic band structures and the associated properties (e.g. optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e. chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorously considering the spin-polarization effect, we find that titanium, zirconium, and hafnium dopants can create a bandgap in graphene via an induced flat band around the Fermi level as well as the collapse of the Dirac cone. In addition, silicon, germanium, and tin dopants are also effective in improving the optical characteristics. Our work is important for future experimental work on graphene for laser and optical processing applications.
  5. Abstract

    Nanodiamonds (NDs) have been widely explored for applications in drug delivery, optical bioimaging, sensors, quantum computing, and others. Room-temperature nanomanufacturing of NDs in open air using confined laser shock detonation (CLSD) emerges as a novel manufacturing strategy for ND fabrication. However, the fundamental process mechanism remains unclear. This work investigates the underlying mechanisms responsible for nanomanufacturing of NDs during CLSD with a focus on the laser-matter interaction, the role of the confining effect, and the graphite-to-diamond transition. Specifically, a first-principles model is integrated with a molecular dynamics simulation to describe the laser-induced thermo-hydrodynamic phenomena and the graphite-to-diamond phase transition during CLSD. The simulation results elucidate the confining effect in determining the material’s responses to laser irradiation in terms of the temporal and spatial evolutions of temperature, pressure, electron number density, and particle velocity. The integrated model demonstrates the capability of predicting the laser energy threshold for ND synthesis and the efficiency of ND nucleation under varying processing parameters. This research will provide significant insights into CLSD and advance this nanomanufacturing strategy for the fabrication of NDs and other high-temperature-high-pressure synthesized nanomaterials towards extensive applications.

  6. Abstract

    In this paper, we examine the development of tailored 3D-structured (engineered) polymer-metal interfaces to create enhanced ionic polymer-metal composite (eIPMC) sensors towards soft, self-powered, high sensitivity strain sensor applications. First, a physics-based chemoelectromechanical model is developed to predict the sensor behavior of eIPMCs by incorporating structure microfeature effects in the mechanical response of the material. The model incorporates electrode surface properties, such as microscale feature thickness, size and spacing, to help define the mechanical response and transport characteristics of the polymer-electrode interface. Second, two novel approaches are described to create functional samples of eIPMC sensors using fused deposition manufacturing and inkjet printing technologies. Sample eIPMC sensors are fabricated for experimental characterization. Finally, experimental results are provided to show superior performance in the sensing capabilities compared to traditional sensors fabricated from sheet-form material. The results also validate important predictive aspects of the proposed minimal model.

  7. Laser-matter interaction and plasma dynamic during laser shock processing determine the key parameters such as laser shock wave pressure and evolution during laser shock processing (LSP) process. A first-principle based model is critically important for elucidating the underlying mechanism and process optimization of the LSP process. The current study focuses on developing a theoretical model for the fundamental understanding of laser-matter interaction and plasma dynamics. The key physical parameters, such as electron and ion temperature, plasma density and shockwave pressure are predicted by this model and validated by experimental results.

  8. Pulsed laser ablation (PLA) under active liquid confinement, also known as chemical etching enhanced pulsed laser ablation (CE-PLA), has emerged as a novel laser processing methodology, which breaks the current major limitation in underwater PLA caused by the breakdown plasma and effectively improves the efficiencies of underwater PLA-based processes, such as laser-assisted nano-/micro-machining and laser shock processing. Despite of experimental efforts, little attention has been paid on CE-PLA process modeling. In this study, an extended two-temperature model is proposed to predict the temporal/spatial evolution of the electron-lattice temperature and the ablation rate in the CE-PLA process. The model is developed with considerations on the temperature-dependent electronic thermal properties and optical properties of the target material. The ablation rate is formulated by incorporating the mutual promotion between ablation and etching processes. The simulation results are validated by the experimental data of CE-PLA of zinc under the liquid confinement of hydrogen peroxide.