YuanTong Gu

Bio: YuanTong Gu is an academic researcher from Queensland University of Technology. The author has contributed to research in topics: Finite element method & Meshfree methods. The author has an hindex of 52, co-authored 550 publications receiving 12583 citations. Previous affiliations of YuanTong Gu include Nanjing Medical University & National University of Singapore.

Reversible gas capture using a ferroelectric switch and 2D molecule multiferroics on the In2Se3 monolayer

Abstract: Two-dimensional ferroelectrics are important quantum materials which have found novel applications in nonvolatile memory devices, however the effects of their reversible polarization on chemical reactions and interactions with environments are rarely studied despite their importance. Here, based on first principles calculations, we found distinct gas adsorption behaviors on the surfaces of the ferroelectric In2Se3 layer and reversible gas capture and release controlled by a ferroelectric switch. We rationalize this novel phenomenon to the synergistic effect of electrostatic potential differences and electron transfer induced by band alignments between the frontier molecular orbitals of gas and the band-edge states of the substrate. Excitingly, the adsorption of paramagnetic gas molecules such as NO and NO2 can induce surface magnetism, which is also sensitive to the ferroelectric polarization direction of In2Se3, indicating the application of In2Se3 as a threshold magnetic sensor/switch. Furthermore, it is suggested that two NO molecules ferromagnetically couple with each other, leading to the Curie temperature being polarization surface dependent and it can reach up to 50 K, and long-sought 2D molecule multiferroics. The ferroelectric controllable adsorption behavior and multiferroic feature of the molecules will find extensive application in gas capture, selective catalytic reduction and spintronic devices.

Conversion of Catalytically Inert 2D Bismuth Oxide Nanosheets for Effective Electrochemical Hydrogen Evolution Reaction Catalysis via Oxygen Vacancy Concentration Modulation

Abstract: Oxygen vacancies (Vo) in electrocatalysts are closely correlated with the hydrogen evolution reaction (HER) activity. The role of vacancy defects and the effect of their concentration, however, yet remains unclear. Herein, Bi2O3, an unfavorable electrocatalyst for the HER due to a less than ideal hydrogen adsorption Gibbs free energy (ΔGH*), is utilized as a perfect model to explore the function of Vo on HER performance. Through a facile plasma irradiation strategy, Bi2O3 nanosheets with different Vo concentrations are fabricated to evaluate the influence of defects on the HER process. Unexpectedly, while the generated oxygen vacancies contribute to the enhanced HER performance, higher Vo concentrations beyond a saturation value result in a significant drop in HER activity. By tunning the Vo concentration in the Bi2O3 nanosheets via adjusting the treatment time, the Bi2O3 catalyst with an optimized oxygen vacancy concentration and detectable charge carrier concentration of 1.52 × 1024 cm-3 demonstrates enhanced HER performance with an overpotential of 174.2 mV to reach 10 mA cm-2, a Tafel slope of 80 mV dec-1, and an exchange current density of 316 mA cm-2 in an alkaline solution, which approaches the top-tier activity among Bi-based HER electrocatalysts. Density-functional theory calculations confirm the preferred adsorption of H* onto Bi2O3 as a function of oxygen chemical potential (∆μO) and oxygen partial potential (PO2) and reveal that high Vo concentrations result in excessive stability of adsorbed hydrogen and hence the inferior HER activity. This study reveals the oxygen vacancy concentration-HER catalytic activity relationship and provides insights into activating catalytically inert materials into highly efficient electrocatalysts.

Theoretical and numerical investigation of bending properties of Cu nanowires

Abstract: Based on the AFM-bending experiments, a molecular dynamics (MD) bending simulation model is established which could accurately account for the full spectrum of the mechanical properties of NWs in a double clamped beam configuration, ranging from elasticity to plasticity and failure. It is found that, loading rate exerts significant influence to the mechanical behaviours of nanowires (NWs). Specifically, a loading rate lower than 10 m/s is found reasonable for a homogonous bending deformation. Both loading rate and potential between the tip and the NW are found to play an important role in the adhesive phenomenon. The force versus displacement (F-d) curve from MD simulation is highly consistent in shapes with that from experiments. Symmetrical F-d curves during loading and unloading processes are observed, which reveal the linear-elastic and non-elastic bending deformation of NWs. The typical bending induced tensile-compressive features are observed. Meanwhile, the simulation results are excellently fitted by the classical Euler-Bernoulli beam theory with axial effect. It is concluded that, axial tensile force becomes crucial in bending deformation when the beam size is down to nanoscale for double clamped NWs. In addition, we find shorter NWs will have an earlier yielding and a larger yielding force. Mechanical properties (Young’s modulus & yield strength) obtained from both bending and tensile deformations are found comparable with each other. Specifically, the modulus is essentially similar under these two loading methods, while the yield strength during bending is observed larger than that during tension.

Thermal conductivity of configurable two-dimensional carbon nanotube architecture and strain modulation

Abstract: We reported the thermal conductivity of the two-dimensional carbon nanotube (CNT)-based architecture, which can be constructed through welding of single-wall CNTs by electron beam. Using large-scale nonequilibrium molecular dynamics simulations, the thermal conductivity is found to vary with different junction types due to their different phonon scatterings at the junction. The strong length and strain dependence of the thermal conductivity suggests an effective avenue to tune the thermal transport properties of the CNT-based architecture, benefiting the design of nanoscale thermal rectifiers or phonon engineering.

An extended Galerkin weak form and a point interpolation method with continuous strain field and superconvergence using triangular mesh

Abstract: A point interpolation method (PIM) with continuous strain field (PIM-CS) is developed for mechanics problems using triangular background mesh, in which PIM shape functions are used to construct both displacement and strain fields. The strain field constructed is continuous in the entire problem domain, which is achieved by simple linear interpolations using locally smoothed strains around the nodes and points required for the interpolation. A general parameterized functional with a real adjustable parameter α are then proposed for establishing PIM-CS models of special property. We prove theoretically that the PIM-CS has an excellent bound property: strain energy obtained using PIM-CS lies in between those of the compatible FEM and NS-PIM models of the same mesh. Techniques and procedures are then presented to compute the upper and lower bound solutions using the PIM-CS. It is discovered that an extended Galerkin (x-Galerkin) model, as special case resulted from the extended parameterized functional with α = 1, is outstanding in terms of both performance and efficiency. Intensive numerical studies show that upper and lower bound solutions can always be obtained, there exist α values at which the solutions of PIM-CS are of superconvergence, and the x-Galerkin model is capable of producing superconvergent solutions of ultra accuracy that is about 10 times that of the FEM using the same mesh.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Mitigation and Adaptation Strategies for Global Change

Abstract: ▶ Addresses a wide range of timely environment, economic and energy topics ▶ A forum to review, analyze and stimulate the development, testing and implementation of mitigation and adaptation strategies at regional, national and global scales ▶ Contributes to real-time policy analysis and development as national and international policies and agreements are discussed and promulgated ▶ 94% of authors who answered a survey reported that they would definitely publish or probably publish in the journal again