An Investigation towards Coupling Molecular Dynamics with Computational Fluid Dynamics for Modelling Polymer Pyrolysis.

Building polymers implemented into building panels and exterior façades have been determined as the major contributor to severe fire incidents, including the 2017 Grenfell Tower fire incident. To gain a deeper understanding of the pyrolysis process of these polymer composites, this work proposes a multi-scale modelling framework comprising of applying the kinetics parameters and detailed pyrolysis gas volatiles (parent combustion fuel and key precursor species) extracted from Molecular Dynamics models to a macro-scale Computational Fluid Dynamics fire model. The modelling framework was tested for pure and flame-retardant polyethylene systems. Based on the modelling results, the chemical distribution of the fully decomposed chemical compounds was realised for the selected polymers. Subsequently, the identified gas volatiles from solid to gas phases were applied as the parent fuel in the detailed chemical kinetics combustion model for enhanced predictions of toxic gas, charring, and smoke particulate predictions. The results demonstrate the potential application of the developed model in the simulation of different polymer materials without substantial prior knowledge of the thermal degradation properties from costly experiments.

Effect of calcification on the mechanical stability of plaque based on a three-dimensional carotid bifurcation model.

BACKGROUND: This study characterizes the distribution and components of plaque structure by presenting a three-dimensional blood-vessel modelling with the aim of determining mechanical properties due to the effect of lipid core and calcification within a plaque. Numerical simulation has been used to answer how cap thickness and calcium distribution in lipids influence the biomechanical stress on the plaque. METHOD: Modelling atherosclerotic plaque based on structural analysis confirms the rationale for plaque mechanical examination and the feasibility of our simulation model. Meaningful validation of predictions from modelled atherosclerotic plaque model typically requires examination of bona fide atherosclerotic lesions. To analyze a more accurate plaque rupture, fluid-structure interaction is applied to three-dimensional blood-vessel carotid bifurcation modelling. A patient-specific pressure variation is applied onto the plaque to influence its vulnerability. RESULTS: Modelling of the human atherosclerotic artery with varying degrees of lipid core elasticity, fibrous cap thickness and calcification gap, which is defined as the distance between the fibrous cap and calcification agglomerate, form the basis of our rupture analysis. Finite element analysis shows that the calcification gap should be conservatively smaller than its threshold to maintain plaque stability. The results add new mechanistic insights and methodologically sound data to investigate plaque rupture mechanics. CONCLUSION: Structural analysis using a three-dimensional calcified model represents a more realistic simulation of late-stage atherosclerotic plaque. We also demonstrate that increases of calcium content that is coupled with a decrease in lipid core volume can stabilize plaque structurally.

Experimental and numerical study on the hemodynamics of stenosed carotid bifurcation.

Numerical simulation is performed to demonstrate that hemodynamic factors are significant determinants for the development of a vascular pathology. Experimental measurements by particle image velocimetry are carried out to validate the credibility of the computational approach. We present a study for determining complex flow structures using the case of an anatomically realistic carotid bifurcation model that is reconstructed from medical imaging. A transparent silicone replica of the artery is developed for in-vitro flow measurement. The dynamic behaviours of blood through the vascular structure based on the numerical and experimental approaches show good agreement.

Performance Evaluation of the Verigene Gram-Positive and Gram-Negative Blood Culture Test for Direct Identification of Bacteria and Their Resistance Determinants from Positive Blood Cultures in Hong Kong.

BACKGROUND: A multicenter study was conducted to evaluate the diagnostic performance and the time to identifcation of the Verigene Blood Culture Test, the BC-GP and BC-GN assays, to identify both Gram-positive and Gram-negative bacteria and their drug resistance determinants directly from positive blood cultures collected in Hong Kong. METHODS AND RESULTS: A total of 364 blood cultures were prospectively collected from four public hospitals, in which 114 and 250 cultures yielded Gram-positive and Gram-negative bacteria, and were tested with the BC-GP and BC-GN assay respectively. The overall identification agreement for Gram-positive and Gram-negative bacteria were 89.6% and 90.5% in monomicrobial cultures and 62.5% and 53.6% in polymicrobial cultures, respectively. The sensitivities for most genus/species achieved at least 80% except Enterococcus spp. (60%), K.oxytoca (0%), K.pneumoniae (69.2%), whereas the specificities for all targets ranged from 98.9% to 100%. Of note, 50% (7/14) cultures containing K.pneumoniae that were missed by the BC-GN assay were subsequently identified as K.variicola. Approximately 5.5% (20/364) cultures contained non-target organisms, of which Aeromonas spp. accounted for 25% and are of particular concern. For drug resistance determination, the Verigene test showed 100% sensitivity for identification of MRSA, VRE and carbapenem resistant Acinetobacter, and 84.4% for ESBL-producing Enterobacteriaceae based on the positive detection of mecA, vanA, blaOXA and blaCTXM respectively. CONCLUSION: Overall, the Verigene test provided acceptable accuracy for identification of bacteria and resistance markers with a range of turnaround time 40.5 to 99.2 h faster than conventional methods in our region.

Numerical stability of partitioned approach in fluid-structure interaction for a deformable thin-walled vessel.

Added-mass instability is known to be an important issue in the partitioned approach for fluid-structure interaction (FSI) solvers. Despite the implementation of the implicit approach, convergence of solution can be difficult to achieve. Relaxation may be applied to improve this implicitness of the partitioned algorithm, but this commonly leads to a significant increase in computational time. This is because the critical relaxation factor that allows stability of the coupling tends to be impractically small. In this study, a mathematical analysis for optimizing numerical performance based on different time integration schemes that pertain to both the fluid and solid accelerations is presented. The aim is to determine the most efficient configuration for the FSI architecture. Both theoretical and numerical results suggest that the choice of time integration schemes has a significant influence on the stability of FSI coupling. This concludes that, in addition to material and its geometric properties, the choice of time integration schemes is important in determining the stability of the numerical computation. A proper selection of the associated parameters can improve performance considerably by influencing the condition of coupling stability.

On the prediction of the phase distribution of bubbly flow in a horizontal pipe.

Horizontal bubbly flow is widely encountered in various industrial systems because of its ability to provide large interfacial areas for heat and mass transfer. Nonetheless, this particular flow orientation has received less attention when compared to vertical bubbly flow. Owing to the strong influence due to buoyancy, the migration of dispersed bubbles towards the top wall of the horizontal pipe generally causes a highly asymmetrical internal phase distributions, which are not experienced in vertical bubbly flow. In this study, the internal phase distribution of air-water bubbly flow in a long horizontal pipe with an inner diameter of 50.3 mm has been predicted using the population balance model based on direct quadrature method of moments (DQMOM) and multiple-size group (MUSIG) model. The predicted local radial distributions of gas void fraction, liquid velocity and interfacial area concentration have been validated against the experimental data of Kocamustafaogullari and Huang (1994). In general, satisfactory agreements between predicted and measured results were achieved. The numerical results indicated that the gas void fraction and interfacial area concentration have a unique internal structure with a prevailing maximum peak near the top wall of the pipe due to buoyancy effect.

Numerical simulation and experimental validation of swirling flow in spiral vortex ventricular assist device.

Spiral vortex ventricular assist device (SV-VAD) supports cardiac patients with refractory heart failure. Unfortunately, thrombus formation and risk of stroke due to flow complications may lead to aggravated conditions. The hemodynamics of a continuous flow in the ventricular chamber of a SV-VAD can be analyzed using numerical simulation. Particle image velocimetry and laser Doppler anemometry are utilized for validating the simulated spiral flow in a transparent acrylic SV-VAD replica based on its cross-sectional averaged axial and tangential velocities. After validation, the relationship between swirling flow and blood cell damage is established by evaluating flow effect on thrombosis due to high shear stress. Based on our analysis, stagnancy of the flow within the SV-VAD is insignificant and its low shear stress minimizes hemolysis.