Strong and superplastic nanoglass.

The strength-ductility tradeoff has been a common long-standing dilemma in materials science. For example, superplasticity with a tradeoff in strength has been reported for Cu50Zr50 nanoglass (NG) with grain sizes below 5 nm. Here we report an improvement in strength without sacrificing superplasticity in Cu50Zr50 NG by using a bimodal grain size distribution. Our results reveal that large grains impart high strength, which is in striking contrast to the physical origin of the improvement in strength reported in the traditional nanostructured metals/alloys. Furthermore, the mechanical properties of NG with a bimodal nanostructure depend critically upon the fraction of large grains. By increasing the fraction of the large grains, a transition from superplastic flow to failure by shear banding is clearly observed. We expect that these results will be useful in the development of a novel strong and superplastic NG.

Glass transition temperature influence on crosslinked and entangled polymer interfaces.

The influence of glass transition temperature (Tg) on crosslinked and entangled polymer interfaces was investigated using coarse grained molecular dynamics (MD). A crosslinked polymer interface and an entangled polymer interface were built and the Tg for each system were obtained by confining a thin film between two rigid walls. The physical properties of each system above and under Tg were compared. The mechanical properties were also explored by pulling the interfaces apart at different temperature. The results are qualitatively agreed with experimental observations. Furthermore, the present results show that, when under tensile loading at temperature higher than Tg, the entangled interface exhibits strain softening while the crosslinked thin film is still able to show strain hardening. The different performances may due to that, at high temperature, the high mobility of monomers tend to unravel the entangled chain in linear polymer system while in crosslinked system, monomers with high mobility tend to arrest the void and decrease the void propagation.

Multiscale modeling of polymers-bridging the molecular continuum divide.

A method to reduce the degrees freedom in molecular mechanics simulation is presented. Although the approach is formulated for amorphous materials, it is equally applicable to crystalline materials. The method is selectively applied to regions where molecular displacements are expected to be small while simultaneously using classical molecular mechanics for regions undergoing large deformation. Its accuracy and computational efficiency are demonstrated through the simulation of a polymer-like substrate indented by a rigid indentor. The region directly below the indentor is modelled by classical molecular mechanics while the region further away has the degrees of freedom reduced by about 50 times.

Significance of water molecules in the inhibition of cylin-dependent kinase 2 and 5 complexes.

Interest in CDK2 and CDK5 has stemmed mainly from their association with cancer and neuronal migration or differentiation related diseases and the need to design selective inhibitors for these kinases. In the present paper, eight Molecular Dynamics (MD) simulations are carried out to examine the importance of structure and dynamics of water in the active site of both CDK2 and CDK5 complexes with roscovitine and indirubin analogues. Together with previous results, the current work shows a highly conserved water-involved hydrogen bonding (HB) network in both CDK2- and CDK5-indirubin combinations to complete information from the X-ray crystallography. The simulations suggest the importance of such a network for combining the inhibitor to the host protein as well as the significance of using an activated CDK as a template when designing new inhibitors. Different binding patterns of roscovitine in CDK2 and CDK5 are detected during the simulations because of the different binding conformations of the group on the C2 side chain, which might offer a clue toward finding highly selective inhibitors with regards to CDK2 and CDK5.

The activation and inhibition of cyclin-dependent kinase-5 by phosphorylation.

Despite the very similar 3-dimensional structures as reflected by the more than 60% identity in amino acid sequences, CDK2 and CDK5 have very different functions and characteristics. Phosphorylation on a conserved Thr14 can inhibit activities of both the kinases, but phosphorylating another conserved Tyr15, however, can lead to totally opposite inhibition and stimulation consequences in CDK2 and CDK5. Our molecular dynamics (MD) simulations suggest a similar inhibition mechanism of phosphorylation on the Thr14 as in the CDK2 system. In both the systems, the kinase activities are inhibited by the phosphorylation because it causes ATP phosphate moiety misalignment and changes in the Mg2+ ion coordination sphere, which have been proven to be critical for the phosphate group of the ATP transferring to the hydroxyl group on the serine in the substrate peptide. The calculations indicate that ATP adopts a more favorable conformation and location in the phosphorylated Tyr15 complex to facilitate the interactions with the substrate and the Mg2+ is wrapped more strongly by the phosphate group than in the unphosphorylated system, which might be favored by the transfer reaction.

Modified Bilston nonlinear viscoelastic model for finite element head injury studies.

This paper proposes a modified nonlinear viscoelastic Bilston model (Bilston et al., 2001, Biorheol., 38, pp. 335-345). for the modeling of brain tissue constitutive properties. The modified model can be readily implemented in a commercial explicit finite element (FE) code, PamCrash. Critical parameters of the model have been determined through a series of rheological tests on porcine brain tissue samples and the time-temperature superposition (TTS) principle has been used to extend the frequency to a high region. Simulations by using PamCrash are compared with the test results. Through the use of the TTS principle, the mechanical and rheological behavior at high frequencies up to 10(4) rads may be obtained. This is important because the properties of the brain tissue at high frequencies and impact rates are especially relevant to studies of traumatic head injury. The averaged dynamic modulus ranges from 130 Pa to 1500 Pa and loss modulus ranges from 35 Pa to 800 Pa in the frequency regime studied (0.01 rads to 3700 rads). The errors between theoretical predictions and averaged relaxation test results are within 20% for strains up to 20%. The FEM simulation results are in good agreement with experimental results. The proposed model will be especially useful for application to FE analysis of the head under impact loads. More realistic analysis of head injury can be carried out by incorporating the nonlinear viscoelastic constitutive law for brain tissue into a commercial FE code.

Characterization of a novel polymeric scaffold for potential application in tendon/ligament tissue engineering.

Unlike braided fabrics, knitted scaffolds have been proven to favor deposition of collagenous connective tissue matrix, which is crucial for tendon/ligament reconstruction. But cell seeding of such scaffolds often requires a gel system, which is unstable in a dynamic situation, especially in the knee joint. This study developed a novel, biodegradable nano-microfibrous polymer scaffold by electrospinning PLGA nanofibers onto a knitted PLGA scaffold in order to provide a large biomimetic surface for cell attachment. Porcine bone marrow stromal cells were seeded onto either the novel scaffolds by pipetting a cell suspension (Group I) or the knitted PLGA scaffolds by immobilizing in fibrin gel (Group II). Cell attachment at 36 hours, cell proliferation and extracellular matrix synthesis at 1 week, and mechanical properties over 2 weeks were investigated. Cell attachment was comparable and cell proliferation was faster in Group I. Moreover, cellular function was more actively exhibited in Group I, as evident by the higher expression of collagen I, decorin, and biglycan genes. Thus, this novel scaffold, facilitating cell seeding and promoting cell proliferation, function, and differentiation, could be applied with promise in tissue engineering of tendon/ligament.

Fatigue testing of energy storing prosthetic feet.

This paper describes a simple approach to the fatigue testing of prosthetic feet. A fatigue testing machine for prosthetic feet was designed as part of the programme to develop an energy storing prosthetic foot (ESPF). The fatigue tester does not simulate the loading pattern on the foot during normal walking. However, cyclic vertical loads are applied to the heel and forefoot during heel-strike and toe-off respectively, for 500,000 cycles. The maximum load applied was chosen to be 1.5 times that applied by the bodyweight of the amputee and the test frequency was chosen to be 2 Hz to shorten the test duration. Four prosthetic feet were tested: two Lambda feet (a newly developed ESPF), a Kingsley SACH foot and a Proteor SACH foot. It was found that the Lambda feet have very good fatigue properties. The Kingsley SACH foot performed better than the Proteor model, with no signs of wear at the heel. The results obtained using the simple approach was found to be comparable to the results from more complex fatigue machines which simulate the load pattern during normal walking. This suggests that simple load simulating machines, which are less costly and require less maintenance, are useful substitutes in studying the fatigue properties of prosthetic feet.