Molecular dynamics simulation of mechanical behavior of osteopontin-hydroxyapatite interfaces

Bone is characterized with an optimized combination of high stiffness and toughness. The understanding of bone nanomechanics is critical to the development of new artificial biological materials with unique properties. In this work, the mechanical characteristics of the interfaces between osteopontin (OPN, a noncollagenous protein in extrafibrillar protein matrix) and hydroxyapatite (HA, a mineral nanoplatelet in mineralized collagen fibrils) were investigated using molecular dynamics method. We found that the interfacial mechanical behaviour is governed by the electrostatic attraction between acidic amino acid residues in OPN and calcium in HA. Higher energy dissipation is associated with the OPN peptides with a higher number of acidic amino acid residues. When loading in the interface direction, new bonds between some acidic residues and HA surface are formed, resulting in a stick-slip type motion of OPN peptide on the HA surface and high interfacial energy dissipation. The formation of new bonds during loading is considered to be a key mechanism responsible for high fracture resistance observed in bone and other biological materials.

On the importance of an acid additive in the synthesis of pyrido[1,2-a]benzimidazoles by direct copper-catalyzed amination

Pyrido[1,2-a]benzimidazoles1, 2a are interesting compounds both from the viewpoint of medicinal chemistry2–7 (solubility,7 DNA intercalation3) and materials chemistry8 (fluorescence). Of note among the former is the antibiotic drug Rifaximin,5 which contains this heteroaromatic core. The classical synthetic approach for the assembly of pyrido[1,2-a]benzimidazoles is by [3+3] cyclocondensation of benzimidazoles containing a methylene group at C2 with appropriate bielectrophiles.2a However, these procedures are often low-yielding, involve indirect/lengthy sequences, and/or provide access to a limited range of products, primarily providing derivatives with substituents located on the pyridine ring (A ring, Scheme 1).2–4 Theoretically, a good alternative synthetic method for the synthesis of pyrido[1,2-a]benzimidazoles with substituents in the benzene ring (C ring) should be accessible by intramolecular transition-metal-catalyzed CN bond formation in N-(2-chloroaryl)pyridin-2-amines, based on chemistry recently developed in our research group.9 These substrates themselves are easily available through SNAr or selective Pd-catalyzed amination10 of 2-chloropyridine with 2-chloroanilines.11 If a synthetic procedure that eliminated the need for preactivation of the 2-position of the 2-chloroarylamino entity could be developed, this would be even more powerful, as anilines are more readily commercially available than 2-chloroanilines. Therefore the synthesis of pyrido[1,2-a]benzimidazoles (4) by a transition-metal-catalyzed intramolecular CH amination approach from N-arylpyridin-2-amines (3) was explored (Scheme 1).

Motor controller simulation and embedded implementation for a blood pump

This study was a step forward in modeling, simulation and microcontroller implementation of a high performance control algorithm for the motor of a blood pump. The rotor angle is sensed using three Hall effect sensors and an algorithm is developed to obtain better angular resolution from the three signals for better discrete-time updates of the controller. The performance of the system was evaluated in terms of actual and reference speeds, stator currents and power consumption over a range of reference speeds up to 4000 revolutions per minute. The use of fewer low cost Hall effect sensors compared to expensive high resolution sensors could reduce the cost of blood pumps for total artificial hearts.

Impulse facility simulation of hypervelocity radiating flows

We describe the X-series impulse facilities at The University of Queensland and show that they can produce useful high speed flows of relevance to the study of high temperature radiating flow flields characteristic of atmospheric entry. Two modes of operation are discussed: (a) the expansion tube mode which is useful for subscale aerodynamic testing of vehicles and (b) the non-reflected shock tube mode which can be used to emulate the nonequilibrium radiating region immediately following the bow shock of a flight vehicle.

Geometric sensitivity of patient-specific finite element models of the spine to variability in user-selected anatomical landmarks

Software to create individualised finite element (FE) models of the osseoligamentous spine using pre-operative computed tomography (CT) data-sets for spinal surgery patients has recently been developed. This study presents a geometric sensitivity analysis of this software to assess the effect of intra-observer variability in user-selected anatomical landmarks. User-selected landmarks on the osseous anatomy were defined from CT data-sets for three scoliosis patients and these landmarks were used to reconstruct patient-specific anatomy of the spine and ribcage using parametric descriptions. The intra-observer errors in landmark co-ordinates for these anatomical landmarks were calculated. FE models of the spine and ribcage were created using the reconstructed anatomy for each patient and these models were analysed for a loadcase simulating clinical flexibility assessment. The intra-observer error in the anatomical measurements was low in comparison to the initial dimensions, with the exception of the angular measurements for disc wedge and zygapophyseal joint (z-joint) orientation and disc height. This variability suggested that CT resolution may influence such angular measurements, particularly for small anatomical features, such as the z-joints, and may also affect disc height. The results of the FE analysis showed low variation in the model predictions for spinal curvature with the mean intra-observer variability substantially less than the accepted error in clinical measurement. These findings demonstrate that intra-observer variability in landmark point selection has minimal effect on the subsequent FE predictions for a clinical loadcase.

Numerical simulation of downburst winds

The wind field of an intense idealised downburst wind storm has been studied using an axisymmetric, dry, non-hydrostatic numerical sub-cloud model. The downburst driving processes of evaporation and melting have been paramaterized by an imposed cooling source that triggers and sustains a downdraft. The simulated downburst exhibits many characteristics of observed full-scale downburst events, in particular the presence of a primary and counter rotating secondary ring vortex at the leading edge of the diverging front. The counter-rotating vortex is shown to significantly influence the development and structure of the outflow. Numerical forcing and environmental characteristics have been systematically varied to determine the influence on the outflow wind field. Normalised wind structure at the time of peak outflow intensity was generally shown to remain constant for all simulations. Enveloped velocity profiles considering the velocity structure throughout the entire storm event show much more scatter. Assessing the available kinetic energy within each simulated storm event, it is shown that the simulated downburst wind events had significantly less energy available for loading isolated structures when compared with atmospheric boundary layer winds. The discrepancy is shown to be particularly prevalent when wind speeds were integrated over heights representative of tall buildings. A similar analysis for available full scale measurements led to similar findings.

Impinging jet simulation of stationary downburst flow over topography

A non-translating, long duration thunderstorm downburst has been simulated experimentally and numerically by modelling a spatially stationary steady flow impinging air jet. Velocity profiles were shown to compare well with an upper-bound of velocity measurements reported for full-scale microbursts. Velocity speed-up over a range of topographic features in simulated downburst flow was also tested with comparisons made to previous work in a similar flow, and also boundary layer wind tunnel experiments. It was found that the amplification measured above the crest of topographic features in simulated downburst flow was up to 35% less than that observed in boundary layer flow for all shapes tested. From the computational standpoint we conclude that the Shear Stress Transport (SST) model performs the best from amongst a range of eddy-viscosity and second moment closures tested for modelling the impinging jet flow.