Publications by authors named "Vincent B C Tan"

It is generally accepted that material inhomogeneity causes stress concentrations at the interface and thus reduces the overall strength of a composite. To overcome this reduction in strength, some groups experimented on coating the nanoinclusions with a layer of rubbery material, aiming for higher energy absorption. However, representative volume element (RVE) nanocomposite models, established with randomly distributed core-shell nanoparticles and single nanoparticle cells, show that the enhancement in strength observed in some experiments remains elusive computationally.

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Glass-Fiber-Reinforced Polymer (GFRP) laminates are widely used in the automotive and marine industries such as auto bodies and boat hulls. Decreasing the weight and improving the reparability of GFRP parts will cut down material usage, fuel consumption and repair costs. This study shows a bio-inspired helicoidal stacking configuration that significantly improves the impact performance and fiber damage resistance of GFRP laminates.

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The excellent mechanical properties of carbon nanofibers bring promise for energy-related applications. Through in silico studies and continuum elasticity theory, here we show that the ultra-thin carbon nanothreads-based bundles exhibit a high mechanical energy storage density. Specifically, the gravimetric energy density is found to decrease with the number of filaments, with torsion and tension as the two dominant contributors.

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Article Synopsis
  • * The study explores how different defects affect VAM responses, focusing on nonlinear frequencies generated in the form of higher harmonics and sidebands, and how these relate to input vibrations.
  • * A finite element analysis is conducted to visualize nonlinear vibrations and assess the effectiveness of VAM for mapping damage, as well as examining how defect size and depth influence the nonlinear aspects of VAM.
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Blast-induced traumatic brain injury has been on the rise in recent years because of the increasing use of improvised explosive devices in conflict zones. Our study investigates the response of a helmeted human head subjected to a blast of 1 atm peak overpressure, for cases with and without a standard polycarbonate (PC) face shield and for face shields comprising of composite PC and aerogel materials and with lateral edge extension. The novel introduction of aerogel into the laminate face shield is explored and its wave-structure interaction mechanics and performance in blast mitigation is analysed.

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Carbon fibres have attracted interest from both the scientific and engineering communities due to their outstanding physical properties. Here we report that recently synthesized ultrathin diamond nanothread not only possesses excellent torsional deformation capability, but also excellent interfacial load-transfer efficiency. Compared with (10,10) carbon nanotube bundles, the flattening of nanotubes is not observed in diamond nanothread bundles, which leads to a high-torsional elastic limit that is almost three times higher.

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Article Synopsis
  • Traditional linear ultrasonic methods are often ineffective at detecting early-stage delaminations in composite structures, especially when they are almost closed or under compressive loads.
  • Nonlinear acoustics have emerged as a promising alternative, utilizing sinusoidal excitation signals to differentiate vibrations in damaged areas from intact ones.
  • This study presents a new modeling approach for understanding nonlinear behavior caused by closed delaminations, validated against existing models and accompanied by parametric studies to explore related nonlinear phenomena.
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Article Synopsis
  • The study compares two helmet designs (strap-netting and Oregon Aero foam-padding) to see how they protect against ballistic impact in different directions (frontal, lateral, rear, and top).
  • Ballistic simulations on a detailed head model measured potential head injuries, showing that top impacts led to high skull stress, while lateral and rear impacts resulted in the most significant risks for intracranial injuries.
  • Results suggested that the Oregon Aero foam-padding reduced impact forces and indicated that utilizing smaller padding inserts might offer improved protection for future helmet designs.
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As a potential building block for the next generation of devices/multifunctional materials that are spreading in almost every technology sector, one-dimensional (1D) carbon nanomaterial has received intensive research interests. Recently, a new ultra-thin diamond nanothread (DNT) has joined this palette, which is a 1D structure with poly-benzene sections connected by Stone-Wales (SW) transformation defects. Using large-scale molecular dynamics simulations, we found that this sp(3) bonded DNT can transition from brittle to ductile behaviour by varying the length of the poly-benzene sections, suggesting that DNT possesses entirely different mechanical responses than other 1D carbon allotropes.

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The complex microarchitecture of trabecular bone makes it difficult to perform computational analyses on the real structure. Researchers have often resorted to using morphological idealizations employing simplified geometries. One such idealized structure, based on the gyroid, was found to mimic trabecular bone well.

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Age-related bone remodeling may cause fragility of the femoral neck, thereby increasing fracture risk in elderly populations. We investigated the effects of age-remodeling and stress-reduction on the femoral neck region using the Finite Strip Method (FSM). We verified the possibility that the femoral neck is likely to undergo fracture through two mechanisms: yielding and local buckling.

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The lack of selectivity of all existing ATP competitive inhibitors for a single cyclin-dependent kinase (CDK) has led us to redirect the structure-based molecule design from targeting the classic ATP-binding pocket in CDK5 toward the CDK5/p25 interface. The aim was to seek novel inhibition mechanisms to interrupt protein-protein interactions. A combined strategy of alanine-scanning calculations for locating binding sites, virtual screening for small molecules, molecular dynamics simulations for examining the binding stability of virtual screening hits and bio-assays for testing the level of inhibition was set up and used to explore novel inhibitors capable of interrupting the interactions between the proteins, and consequently of inhibiting the kinase activity.

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The protein kinase CDK5 (cyclin-dependent kinase 5) is activated through its association with a cyclin-like protein p35 or p39. In pathological conditions (such as Alzheimer's disease and various other neuropathies), truncation of p35 leads to the appearance of the p25 protein. The interaction of p25 with CDK5 up-regulates the kinase activity and modifies the substrate specificity.

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In the current work, CDK5/p25 complexes were pulled apart by applying external forces with steered molecular dynamics (SMD) simulations. The crucial interactions between the kinase and the activation protein were investigated and the SMD simulations showed that several activation-relevant motifs of CDK5 leave p25 in sequence during the pulling and lead to an apo-CDK2 like CDK5 structure after separation. Based on systematic examination of hydrogen bond breaking and classical MD/molecular mechanics-generalized Born/surface area) (MM-GBSA) calculations, a CDK5 activation mechanism by p25 is suggested.

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Molecular dynamics (MD) simulations are performed on condensed double-walled carbon nanotubes (CDWCNTs) to investigate the effects of compressed interwall spacings on their mechanical properties, in particular their buckling behavior under axial compression, torsion and bending. In CDWCNTs, the inner and outer nanotubes have diameters that are closer to each other than the nanotubes of conventional double-walled carbon nanotubes (DWCNTs). This leads to a smaller interwall spacing.

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A series of functionalized isoindigos structurally related to meisoindigo (1-methylisoindigo), a therapeutic agent used for the treatment of a form of leukemia, were synthesized and evaluated for antiproliferative activities on a panel of human cancer cells. Two promising compounds (1-phenpropylisoindigo and 1-(p-methoxy-phenethyl)-isoindigo) that were more potent than meisoindigo and comparable to 6-bromoindirubin-3'-oxime on leukemic K562 and liver HuH7 cells were identified. Structure-activity relationships showed the importance of keeping one of the lactam NH in an unsubstituted state.

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A cyclin-dependent kinase (CDK) 5 inhibitory peptide (CIP) from p25 was recently reported to inhibit CDK5/p25 activity in vitro but had no effect on endogenous cdc2 kinase activity. This may lead to a specific CDK5 inhibition strategy in the treatment of neurodegeneration. However, the mechanism of the inhibition remains unclear.

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The current-voltage (I-V) characteristics of small-diameter hydrogenated and pristine silicon nanowires (SiNWs) are calculated by nonequilibrium Green's function combined with density functional theory. We show that the I-V characteristics depend strongly on length, growth orientation, and surface modification of the SiNWs. In particular, a length of 3 nm is suggested for the nanowires to retrieve its intrinsic conducting properties from the influences of both the electrodes and metal/semiconductor mismatched surface contact; surface reconstruction would enhance the conductance in hydrogenated SiNW, which is explained by the extra conducting eigenchannel found in the transmission spectrum, suggesting possible surface conducting channel.

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We present a comprehensive approach to address the correlation between mechanical properties of nanowires (NWs) with their characteristic size, microstructure, and chemical composition. Using this technique, the Young's modulus of Co3O4 NWs with different sizes was evaluated. Thermal annealing in inert atmosphere was found to induce chemical reduction of as-grown Co3O4 NWs into CoO NWs without modifying their geometrical shape.

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We present a theoretical study on a series of novel organometallic sandwich molecular wires (SMWs), which are constructed with alternating iron atoms and cyclopentadienyl (Cp) rings, using DFT and nonequilibrium Green's function techniques. It is found that that the SMWs are stable, flexible structures having half-metallic (HM) properties with 100% negative spin polarization near the Fermi level in the ground state. Some SMWs of finite size show a nearly perfect spin filter effect (SFE) when coupled between ferromagnetic electrodes.

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Interests in CDK2 and CDK5 have stemmed mainly from their association with cancer and neuronal migration or differentiation related diseases and the need to design selective inhibitors for these kinases. Molecular dynamics (MD) simulations have not only become a viable approach to drug design because of advances in computer technology but are increasingly an integral part of drug discovery processes. It is common in MD simulations of inhibitor/CDK complexes to exclude the activator of the CDKs in the structural models to keep computational time tractable.

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Molecular dynamics simulations were performed to elucidate the interactions of CDK2 and CDK5 complexes with three inhibitors: R-roscovitine, S-roscovitine, and indirubin-3'-oxime. The preference of the two complexes for R-roscovitine over the S enantiomer, as reported by the experiment, was also found by the simulations. More importantly, the simulations showed that the cause of the stronger affinity for the R enantiomer is the presence of an important hydrogen bond between R-roscovitine and the kinases not found with S-roscovitine.

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We report the creation of polymeric micro/nanostructures which exhibit distinct chemical and physical characteristics from the matrix poly(N-vinyl carbazole) (PVK). The structure formation is based on atomic force microscopy (AFM) facilitated cross-linking and oxygenation. The reaction of PVK with AFM lithographically induced nanoscale discharge produces raised structures in which bridge oxygen links neighboring carbazole groups.

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