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.

Molecular dynamics study of dynamic buckling properties of nanowires with defects

Abstract: Based on the embedded atom method (EAM) and molecular dynamics (MD) method, the deformation properties of Cu nanowires with different single defects under dynamic compression have been studied. The mechanical behaviours of the perfect nanowire are first studied, and the critical stress decreases with the increase of the nanowire’s length, which is well agreed with the modified Euler theory. We then consider the effects to the buckling phenomenon resulted from different defects. It is found that obvious decrease of the critical stress is resulted from different defects, and the largest decrease is found in nanowire with the surface vertical defect. Surface defects are found exerting larger influence than internal defects. The buckling duration is found shortened due to different defects except the nanowire with surface horizon defect, which is also found possessing the largest deflection. Different deflections are also observed for different defected nanowires. It is find that due to surface defects, only deflection in one direction is happened, but for internal defects, more complex deflection circumstances are observed.

Resonance of graphene nanoribbons doped with nitrogen and boron: a molecular dynamics study

Abstract: Based on its enticing properties, graphene has been envisioned with applications in the area of electronics, photonics, sensors, bio-applications and others. To facilitate various applications, doping has been frequently used to manipulate the properties of graphene. Despite a number of studies conducted on doped graphene regarding its electrical and chemical properties, the impact of doping on the mechanical properties of graphene has been rarely discussed. A systematic study of the vibrational properties of graphene doped with nitrogen and boron is performed by means of a molecular dynamics simulation. The influence from different density or species of dopants has been assessed. It is found that the impacts on the quality factor, Q, resulting from different densities of dopants vary greatly, while the influence on the resonance frequency is insignificant. The reduction of the resonance frequency caused by doping with boron only is larger than the reduction caused by doping with both boron and nitrogen. This study gives a fundamental understanding of the resonance of graphene with different dopants, which may benefit their application as resonators.

Atomic-Scale Investigation on the Ultra-large Bending Behaviours of Layered Sodium Titanate Nanowires

Abstract: Study on mechanical properties of one-dimensional layered titanate nanomaterials is crucial since they demonstrate important applications in various fields. Here, we conducted ex situ and in situ atomic-scale investigation on bending properties of a kind of ceramic layered titanate (Na2Ti2O4(OH)2) nanowires in a transmission electron microscopy. The nanowires showed flexibility along direction and could obtain a maximum bending strain of nearly 37%. By analysing the defect behaviours, the unique bending properties of this ceramic material was found to correlate with a novel arrangement of dislocations, an accessible nucleation and movement along the axial direction resulting from the weak electrostatic interaction between the TiO6 layers and the low b/a ratio. These results provide pioneering and key understanding on bending behaviours of layered titanate nanowire families and potentially other one-dimensional nanomaterials with layered crystalline structures.

Collective Dynamics and Control of a 3-D Small-World Network with Time Delays

Abstract: The paper presents a detailed analysis on the collective dynamics and delayed state feedback control of a three-dimensional delayed small-world network. The trivial equilibrium of the model is first investigated, showing that the uncontrolled model exhibits complicated unbounded behavior. Then three control strategies, namely a position feedback control, a velocity feedback control, and a hybrid control combined velocity with acceleration feedback, are then introduced to stabilize this unstable system. It is shown in these three control schemes that only the hybrid control can easily stabilize the 3-D network system. And with properly chosen delay and gain in the delayed feedback path, the hybrid controlled model may have stable equilibrium, or periodic solutions resulting from the Hopf bifurcation, or complex stranger attractor from the period-doubling bifurcation. Moreover, the direction of Hopf bifurcation and stability of the bifurcation periodic solutions are analyzed. The results are further extended to any "d" dimensional network. It shows that to stabilize a "d" dimensional delayed small-world network, at least a "d – 1" order completed differential feedback is needed. This work provides a constructive suggestion for the high dimensional delayed systems.

Carbon Nanotube Reinforced Poly-p-Phenylene Terephthalamide Fibers for Toughness Improvement: A Molecular Dynamics Study

Abstract: Poly-p-phenylene terephthalamide (PPTA) fibers, such as DuPont's Kevlar fiber, are widely used in various fiber-reinforced composites due to their outstanding tensile stiffness, strength, and energy absorption capacity. To further improve the strength of PPTA-based fibers, it is necessary to investigate the molecular deformation mechanisms of these fibers while being coupled with nanoreinforcements. In this work, molecular dynamics method is used to predict the mechanical performance of carbon nanotubes (CNTs) reinforced Kevlar fibers, based on the molecular modeling of crystal interfaces in the microstructure of Kevlar fiber with the help of surface-modified CNTs, the tensile strength of Kevlar fibers can be increased by 27.8–39.7%. Furthermore, the mechanism of binding stability of CNTs is investigated by modifying the functional groups of CNTs, in which the hydrogen bonds (H-bonds) interaction plays an important role.

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