Accuracy of three‐dimensional analysis of regularized singularities

In computational mechanics, the quadrature of discontinuous and singular functions is often required. To avoid specialized quadrature procedures, discontinuous and singular fields can be regularized. However, regularization changes the algebraic structure of the solving equations, and this can lead to high errors. We show how to acquire accurate and consistent results when regularization is carried out. A three‐dimensional analysis of a tensile butt joint is performed through a regularized extended finite element method. The accuracy obtained via Gaussian quadrature is compared with that obtained by means of CUBPACK adaptive quadrature FORTRAN tool. The use of regularized functions with non‐compact and compact support is investigated through an error evaluation procedure based on the use of their Fourier transform. The proposed procedure leads to the remarkable conclusion that regularized delta functions with non‐compact support exhibit superior performance. Copyright © 2014 John Wiley & Sons, Ltd.     

A fractional rate‐dependent cohesive‐zone model

This paper presents a novel formulation of a hereditary cohesive zone model able to effectively capture rate‐dependent crack propagation along a defined interface, over a wide range of applied loading rates and with a single set of seven input parameters only, as testified by the remarkable agreement with experimental results in the case of a double cantilever beam made of steel adherends bonded along a rubber interface. The formulation relies on the assumption that the measured fracture energy is the sum of a rate‐independent ‘rupture’ energy, related to the rupture of primary bonds at the atomic or molecular level, and of additional dissipation caused by other rate‐dependent dissipative mechanisms present in the material and occurring simultaneously to rupture. The first contribution is accounted for by introducing a damage‐type internal variable, whose evolution follows a rate‐independent law for consistency with the assumption of rate independence of the rupture energy. To account for the additional dissipation, a fractional‐calculus‐based linear viscoelastic model is used, because for many polymers, it is known to capture the material response within an extremely wide range of strain rates much more effectively than classic models based on an exponential kernel. To the authors' knowledge, this is the first application of fractional viscoelasticity to the simulation of fracture. © 2015 The Authors. International Journal for Numerical Methods in Engineering published by John Wiley & Sons Ltd.     

Effect of Surface Coating on the Photocatalytic Function of Hybrid CdS–Au Nanorods

Hybrid semiconductor–metal nanoparticles are interesting materials for use as photocatalysts due to their tunable properties and chemical processibility. Their function in the evolution of hydrogen in photocatalytic water splitting is the subject of intense current investigation. Here, the effects of the surface coatings on the photocatalytic function are studied, with Au‐tipped CdS nanorods as a model hybrid nanoparticle system. Kinetic measurements of the hydrogen evolution rate following photocatalytic water reduction are performed on similar nanoparticles but with different surface coatings, including various types of thiolated alkyl ligands and different polymer coatings. The apparent hydrogen evolution quantum yields are found to strongly depend on the surface coating. The lowest yields are observed for thiolated alkyl ligands. Intermediate values are obtained with L‐glutathione and poly(styrene‐co‐maleic anhydride) polymer coatings. The highest efficiency is obtained for polyethylenimine (PEI) polymer coating. These pronounced differences in the photocatalytic efficiencies are correlated with ultrafast transient absorption spectroscopy measurements, which show a faster bleach recovery for the PEI‐coated hybrid nanoparticles, consistent with faster and more efficient charge separation. These differences are primarily attributed to the effects of surface passivation by the different coatings affecting the surface trapping of charge carriers that compete with effective charge separation required for the photocatalysis. Further support of this assignment is provided from steady‐state emission and time‐resolved spectral measurements, performed on related strongly fluorescing CdSe/CdS nanorods. The control and understanding of the effect of the surface coating of the hybrid nanosystems on the photocatalytic processes is of importance for the potential application of hybrid nanoparticles as photocatalysts.     

Characteristics of a Graphene Nanoplatelet Anode in Advanced Lithium‐Ion Batteries Using Ionic Liquid Added by a Carbonate Electrolyte

A Cu‐supported, graphene nanoplatelet (GNP) electrodes are reported a as high performance anode in lithium ion battery. The electrode precursor is an easy‐to‐handle aqueous ink cast on cupper foil and following dried in air. The scanning electron microscopy evidences homogeneous, micrometric flakes‐like morphology. Electrochemical tests in conventional electrolyte reveal a capacity of about 450 mAh g⁻¹ over 300 cycles, delivered at a current rate as high as 740 mA g⁻¹. The graphene‐based electrode is characterized using a N‐butyl‐N‐methyl‐pyrrolidiniumbis (trifluoromethanesulfonyl) imide, lithium‐bis(trifluoromethanesulfonyl)imide (Py_1,4TFSI–LiTFSI) ionic liquid‐based solution added by ethylene carbonate (EC): dimethyl carbonate (DMC). The Li‐electrolyte interface is investigated by galvanostatic and potentiostatic techniques as well as by electrochemical impedance spectroscopy, in order to allow the use of the graphene‐nanoplatelets as anode in advanced lithium‐ion battery. Indeed, the electrode is coupled with a LiFePO₄ cathode in a battery having a relevant safety content, due to the ionic liquid‐based electrolyte that is characterized by an ionic conductivity of the order of 10⁻² S cm⁻¹, a transference number of 0.38 and a high electrochemical stability. The lithium ion battery delivers a capacity of the order of 150 mAh g⁻¹ with an efficiency approaching 100%, thus suggesting the suitability of GNPs anode for application in advanced configuration energy storage systems.     

Design and implementation of switched coil LC‐VCOs in the GHz range using the self‐inductance technique

This paper presents the design and implementation of dual‐band LC‐VCOs in the GHz‐range featuring a switched coil LC‐tank. The proposed design exploits the self‐inductance technique. The design of the coil starts from simple considerations and back‐of‐the‐envelope calculations, then electromagnetic simulations are used to optimize the coil layout. The sizing of the switch and its impact on the VCO performance are addressed as well. The VCOs have been implemented in 65 nm CMOS technology. Good correlation between simulated and measured tuning range and phase noise is obtained for all designs, thus confirming the validity and robustness of the design methodology and coil models. Copyright © 2013 John Wiley & Sons, Ltd.     

A Green's function‐based method for the transient analysis of plane waves obliquely incident on lossy and dispersive planar layers

This paper presents a new methodology for the transient analysis of plane waves obliquely incident on a planar lossy and dispersive layer. The proposed model is based on the Sturm–Liouville problem associated with the propagation equations. Green's function is calculated in a series form and the open‐end impedance matrix is obtained as the sum of infinite rational functions. This form permits an easy identification of poles and residues. Furthermore, the knowledge of poles leads to the development of a model order reduction technique by selecting only the dominant poles of the system. The pole–residue representation is converted into a state‐space model that can be easily interfaced with ordinary differential equation solvers. The numerical results confirm the effectiveness of the proposed modeling technique. Copyright © 2008 John Wiley & Sons, Ltd.     

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

(1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of their binding sites. Among the generated frames, the best structures can be selected based on available experimental data. Without experimental templates, the MD trajectories can be filtered by energy-based criteria or sampled by systematic analyses. (2) Methods: A blind and methodical analysis was performed on the already reported MD run of the hTRPM8 tetrameric structures; a total of 50 frames underwent docking simulations by using a set of 1000 ligands including 20 known hTRPM8 modulators. Docking runs were performed by LiGen program and involved the frames as they are and after optimization by SCRWL4.0. For each frame, all four monomers were considered. Predictive models were developed by the EFO algorithm based on the sole primary LiGen scores. (3) Results: On average, the MD simulation progressively enhances the performance of the extracted frames, and the optimized structures perform better than the non-optimized frames (EF1% mean: 21.38 vs. 23.29). There is an overall correlation between performances and volumes of the explored pockets and the combination of the best performing frames allows to develop highly performing consensus models (EF1% = 49.83). (4) Conclusions: The systematic sampling of the entire MD run provides performances roughly comparable with those previously reached by using rationally selected frames. The proposed strategy appears to be helpful when the lack of experimental data does not allow an easy selection of the optimal structures for docking simulations. Overall, the reported docking results confirm the relevance of simulating all the monomers of an oligomer structure and emphasize the efficacy of the SCRWL4.0 method to optimize the protein structures for docking calculations.     

Impairment in the Intestinal Morphology and in the Immunopositivity of Toll-like Receptor-4 and Other Proteins in an Autistic Mouse Model

Autism spectrum disorder (ASD) identifies a neurodevelopmental disease defined by social impairments and repetitive or stereotyped behaviors. The etiology of ASD remains unclear; it primarily affects the brain, but a link between gastrointestinal (GI) diseases, inflammatory mucosal pathology and this disorder has been suggested. In particular, a central role seems to be played by an imbalance in pro-and anti-inflammatory cytokines, oxidative stress, and apoptosis. Toll-like receptor 4 (TLR4) is a protein of innate immunity responsible for the regulation and maintenance of intestinal homeostasis. Through histochemical and immunohistochemical evaluations we analyzed the intestinal morphology and the immunopositivity of TLR4 and of other pro-inflammatory and apoptotic proteins in BTBR T+Itpr3tf/J mice. Morphological data showed that the mucosal tunica presented longer intestinal villi. The length of the villi and the epithelial surface determine the exchanges of the intestinal mucosa with luminal contents, modifying the microbiota composition. The biochemical and immunohistochemical results indicated a close relationship among the increase of TLR4 and the activation of NF-kB subunits (p65 and p50) and pro-inflammatory and apoptotic proteins, such as cyclooxygenase-2, interleukin-1β, inducible nitric oxide synthase, tumor nuclear factor—alpha, caspase-3, caspase-8. These preliminary results require more in-depth study but they suggest the TLR4 signaling pathway as a possible target for therapeutic approaches to reduce GI disorders in ASD.     

CD146+ Pericytes Subset Isolated from Human Micro-Fragmented Fat Tissue Display a Strong Interaction with Endothelial Cells: A Potential Cell Target for Therapeutic Angiogenesis

Pericytes (PCs) are mesenchymal stromal cells (MSCs) that function as support cells and play a role in tissue regeneration and, in particular, vascular homeostasis. PCs promote endothelial cells (ECs) survival which is critical for vessel stabilization, maturation, and remodeling. In this study, PCs were isolated from human micro-fragmented adipose tissue (MFAT) obtained from fat lipoaspirate and were characterized as NG2⁺/PDGFRβ⁺/CD105⁺ cells. Here, we tested the fat-derived PCs for the dispensability of the CD146 marker with the aim of better understanding the role of these PC subpopulations on angiogenesis. Cells from both CD146-positive (CD146⁺) and negative (CD146⁻) populations were observed to interact with human umbilical vein ECs (HUVECs). In addition, fat-derived PCs were able to induce angiogenesis of ECs in spheroids assay; and conditioned medium (CM) from both PCs and fat tissue itself led to the proliferation of ECs, thereby marking their role in angiogenesis stimulation. However, we found that CD146⁺ cells were more responsive to PDGF-BB-stimulated migration, adhesion, and angiogenic interaction with ECs, possibly owing to their higher expression of NCAM/CD56 than the corresponding CD146⁻ subpopulation. We conclude that in fat tissue, CD146-expressing cells may represent a more mature pericyte subpopulation that may have higher efficacy in controlling and stimulating vascular regeneration and stabilization than their CD146-negative counterpart.