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We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl and hydroxyl functional groups emanating from ozone treatment, and α" role="presentation">-Al2O3" role="presentation"> by means of density functional theory and classical atomistic modelling. The results show that the deformations are localized within the polymer and comprise chain slip, disentanglement and detachment from the substrate, where only the latter is notably affected by the doping. The binding energies and excess forces associated with the detachment of functional groups from the alumina substrate are of the order of 1.7 eV and 1 nN, respectively, for both types. Although such forces do not affect the maximum peak stress notably, they give rise to spikes in the traction-separation curves following the fibril formation and promote increased total work of fracture.

© 2018 Elsevier Ltd In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atomic optimized potential for liquid simulations (OPLS-AA) and the coarse-grained united-atom (UA) force-fields are used to simulate the yielding and tensile behaviour for the lamellar separation mode. Despite that the considered samples and their topologies are identical for both approaches, the results show that they predict widely different stress-strain and yielding behaviours. For all UA simulations we obtain oscillating stress-strain curves accompanied by repetitive chain transport to the amorphous region, along with substantial chain slip and crystal reorientation. For the OPLS-AA modelling primarily cavitation formation is observed, with small amounts of chain slip to reorient the crystal such that the chains align in the tensile direction. This force-field dependence is rooted in the lack of explicit H-H and C-H repulsion in the UA approach, which gives rise to underestimated ideal critical resolved shear stress. The computed critical resolved shear stress for the OPLS-AA approach is in good agreement with density functional theory calculations and the yielding mechanisms resemble those of the lamellar separation mode. The disparate energy and shear stress barriers for chain slip of the different models can be interpreted as differently predicted intrinsic activation rates for the mechanism, which ultimately are responsible for the observed diverse responses of the two modelling approaches.

We study the stability of twin boundaries and slip in crystalline orthorhombic polyethylene by means of density functional theory (DFT), using a nonempirical, truly nonlocal density function, and by means of classical molecular dynamics (MD). The results show that, in accordance with experimental observations, there is a clear preference to chain slip over transverse slip for all considered slip planes. The activation energy for pure chain slip lies in the range 10–20 mJ/m2 while that for transverse slip corresponds to 40–280 mJ/m2. For the (11¯0)-slip plane the energy landscape is non-convex with multiple potential energy minima, indicating the presence of stable stacking faults. This suggests that dissociation of perfect dislocations into partials may occur. For the two low-energy twin boundaries considered in this work, {110} and {310}, we find that the former is more stable than the latter, with ground state energies corresponding to 8.9 and 28 mJ/m2, respectively. We have also evaluated how well the empirical MD simulations with the all-atom optimized potential for liquid MD simulations (OPLS-AA) and the coarse-grained united atom (UA) potential concur with the DFT results. It is found that an all-atom potential is necessary to partially capture the γ-surface energy landscapes obtained from the DFT calculations. The OPLS-AA predicts chain slip activation energies comparable with DFT data, while the transverse slip energy thresholds are low in comparison, which is attributed to weak close ranged monomer repulsion. Finally, we find that the H-H interaction dominates the slip activation. While not explicitly represented in the UA potential, its key role is revealed by correlating the DFT energy landscape with changes in the electron distributions and by MD simulations in which components of the OPLS-AA intermolecular potential are selectively silenced. © 2017 Elsevier Ltd

Background Quantitative blood flow and aspects of regional myocardial function such as myocardial displacement and strain can be measured using phase-contrast cardiovascular magnetic resonance (PC-CMR). Since a gadolinium-based contrast agent is often used to measure myocardial infarct size, we sought to determine whether the contrast agent affects measurements of aortic flow and myocardial displacement and strain. Phase-contrast data pre and post contrast agent was acquired during free breathing using 1.5T PC-CMR. Results For aortic flow and regional myocardial function 12 and 17 patients were analysed, respectively. The difference pre and post contrast agent was 0.03 ± 0.16 l/min for cardiac output, and 0.1 ± 0.5 mm for myocardial displacement. Linear regression for myocardial displacement (MD) after and before contrast agent (CA) showed MDpostCA = 0.95MDpreCA+0.05 (r = 0.95, p < 0.001). For regional myocardial function, the contrast-to-noise ratios for left ventricular myocardial wall versus left ventricular lumen were pre and post contrast agent administration 7.4 ± 3.3 and 4.4 ± 8.9, respectively (p < 0.001). The contrast-to-noise ratios for left ventricular myocardial wall versus surrounding tissue were pre and post contrast agent administration -16.9 ± 22 and -0.2 ± 6.3, respectively (p < 0.0001). Conclusions Quantitative measurements of aortic flow yield equal results both in the absence and presence of gadolinium contrast agent. The total examination time may thereby be reduced when assessing both viability and quantitative flow using PC-CMR, by assessing aortic flow post contrast agent administration. Phase-contrast information for myocardial displacement is also assessable both in the absence and presence of contrast agent. However, delineation of the myocardium may be difficult or impossible post contrast agent due to the lower image contrast. Acquisition of myocardial displacement should therefore be performed pre contrast agent using current PC-CMR sequences.

This paper deals with model based regularization of velocity encoded cardiac magnetic resonance images (MRI). We extend upon an existing spatiotemporal model of cardiac kinematics by considering data certainty and regularity of the model in order to improve its performance. The method was evaluated using a computer simulated phantom and using in vivo gridtag MRI as gold standard. We show, both quantitatively and qualitatively, that our modified model performs better than the original one.

Purpose: To develop a fast and highly automated method for calculating two-dimensional myocardial motion and deformation using velocity encoded magnetic resonance imaging. Materials and Methods: Two-dimensional phase contrast magnetic resonance imaging was used to acquire time resolved velocity maps of the myocardium. Cardiac motion was calculated by an iterative integration-regularization scheme of low computational cost. Image segmentation was performed using active appearance models. Results: Validation of motion tracking was performed in N = 47 subjects using saturation grid-tagging and closely followed "tag-lines." Image segmentation was validated vs. manual delineation. Conclusion: The speed and limited user interaction gives the method good potential for use in clinical practice. (Less)

This paper presents a post processing strategy for myocardial velocity fields obtained by phase contrast magnetic resonance imaging. Such data can be used to track cardiac motion and to calculate strain. The method combines data regularization with optical flow estimation to overcome the partial volume effect in the image acquisition. Validation is performed both in vitro and in vivo and it is shown that the method improves the accuracy of cardiac motion tracking

Background Regional myocardial function is typically evaluated by visual assessment by experienced users, or by methods requiring substantial post processing time. Visual assessment is subjective and not quantitative. Therefore, the purpose of this study is to develop and validate a simple method to derive quantitative measures of regional wall function from velocity encoded Cardiovascular Magnetic Resonance (CMR), and provide associated normal values for longitudinal strain. Method Both fast field echo (FFE) and turbo field echo (TFE) velocity encoded CMR images were acquired in three long axis planes in 36 healthy volunteers (13 women, 23 men), age 35±12 years. Strain was also quantified in 10 patients within one week after myocardial infarction. The user manually delineated myocardium in one time frame and strain was calculated as the myocardium was tracked throughout the cardiac cycle using an optimization formulation and mechanical a priori assumptions. A phantom experiment was performed to validate the method with optical tracking of deformation as an independent gold standard. Results There was an excellent agreement between longitudinal strain measured by optical tracking and longitudinal strain measured with TFE velocity encoding. Difference between the two methods was 0.0025 ± 0.085 (ns). Mean global longitudinal strain in the 36 healthy volunteers was −0.18 ± 0.10 (TFE imaging). Intra-observer variability for all segments was 0.00 ± 0.06. Inter-observer variability was −0.02 ± 0.07 (TFE imaging). The intra-observer variability for radial strain was high limiting the applicability of radial strain. Mean longitudinal strain in patients was significantly lower (−0.15± 0.12) compared to healthy volunteers (p Conclusion In conclusion, we have developed and validated a robust and clinically applicable technique that can quantify longitudinal strain and regional myocardial wall function and present the associated normal values for longitudinal strain.