Mechanical properties of polycrystalline graphene based on a realistic atomistic model

Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic simulations, and apply it for studying their mechanical properties. We show that cracks initiate at points where grain boundaries meet and then propagate through grains predominantly in zigzag or armchair directions, in agreement with recent experimental work. Contrary to earlier theoretical predictions, we observe normally distributed intrinsic strength (~ 50% of that of the mono-crystalline graphene) and failure strain which do not depend on the misorientation angles between the grains. Extrapolating for grain sizes above 15 nm results in a failure strain of ~ 0.09 and a Young's modulus of ~ 600 GPa. The decreased strength can be adequately explained with a conventional continuum model when the grain boundary meeting points are identified as Griffith cracks.Comment: Accepted for Physical Review B; 5 pages, 4 figure

Ultracold polarized Fermi gas at intermediate temperatures

We consider non-zero temperature properties of the polarized two-component Fermi gas. We point out that stable polarized paired states which are more stable than their phase separated counterparts with unpolarized superfluid region can exist below the critical temperature. We also solve the system behavior in a trap using the local density approximation and find gradually increasing polarization in the center of the system as the temperature is increased. However, in the strongly interacting region the central polarization increases most rapidly close to the mean-field critical temperature, which is known to be substantially higher than the critical temperature for superfluidity. This indicates that most of the phase separation occurs in the fluctuation region prior to superfluidity and that the polarization in the actual superfluid is modest.Comment: Final published versio

Loss of correlation between HIV viral load and CD4+ T-cell counts in HIV/HTLV-1 co-infection in treatment naive Mozambican patients

Seven hundred and four HIV-1/2-positive, antiretroviral therapy (ART) naïve patients were screened for HTLV-1 infection. Antibodies to HTLV-1 were found in 32/704 (4.5%) of the patients. Each co-infected individual was matched with two HIV mono-infected patients according to World Health Organization clinical stage, age +/-5 years and gender. Key clinical and laboratory characteristics were compared between the two groups. Mono-infected and co-infected patients displayed similar clinical characteristics. However, co-infected patients had higher absolute CD4+ T-cell counts (P = 0.001), higher percentage CD4+ T-cell counts (P < 0.001) and higher CD4/CD8 ratios (P < 0.001). Although HIV plasma RNA viral loads were inversely correlated with CD4+ T-cell-counts in mono-infected patients (P < 0.0001), a correlation was not found in co-infected individuals (P = 0.11). Patients with untreated HIV and HTLV-1 co-infection show a dissociation between immunological and HIV virological markers. Current recommendations for initiating ART and chemoprophylaxis against opportunistic infections in resource-poor settings rely on more readily available CD4+ T-cell counts without viral load parameters. These guidelines are not appropriate for co-infected individuals in whom high CD4+ T-cell counts persist despite high HIV viral load states. Thus, for co-infected patients, even in resource-poor settings, HIV viral loads are likely to contribute information crucial for the appropriate timing of ART introduction

Higher-order mesoscopic fluctuations in quantum wires: Conductance and current cumulants

We study conductance cumulants $>$ and current cumulants $C_j$ related to heat and electrical transport in coherent mesoscopic quantum wires near the diffusive regime. We consider the asymptotic behavior in the limit where the number of channels and the length of the wire in the units of the mean free path are large but the bare conductance is fixed. A recursion equation unifying the descriptions of the standard and Bogoliubov--de Gennes (BdG) symmetry classes is presented. We give values and come up with a novel scaling form for the higher-order conductance cumulants. In the BdG wires, in the presence of time-reversal symmetry, for the cumulants higher than the second it is found that there may be only contributions which depend nonanalytically on the wire length. This indicates that diagrammatic or semiclassical pictures do not adequately describe higher-order spectral correlations. Moreover, we obtain the weak-localization corrections to $C_j$ with $j\le 10$.Comment: 7 page

Self-assembly, nematic phase formation and organocatalytic behaviour of a proline-functionalized lipopeptide

The self-assembly of the amphiphilic lipopeptide PAEPKI-C16 (P = proline, A = alanine, E = glutamic acid, K = lysine, I = isoleucine, C16 = hexadecyl) was investigated using a combination of spectroscopic, microscopic and scattering methods and compared to C16-IKPEAP with the same (reversed) peptide sequence and the alkyl chain positioned N-terminally and which lacks a free N-terminal proline residue. The catalytic activity of these peptides were then compared using a model aldol reaction system. For PAEPKI-C16, Cryo-TEM images showed the formation of micrometer length fibers, which by Small-angle X-ray scattering (SAXS) were found to have a radius of 2.5 - 2.6 nm. Spectroscopic analysis shows these fibers are built from -sheets. This behaviour is in complete contrast to that of C16-IKPEAP which forms spherical micelles with peptides in a disordered conformation [Hutchinson, J. A. et al. J. Phys. Chem. B 2019, 123, 613]. For PAEPKI-C16, the spontaneous alignment of fibers was observed upon increasing pH, which was accompanied by observed birefringence and anisotropy of SAXS patterns. This shows the formation of a nematic liquids and unprecedented nematic hydrogel formation was also observed these lipopeptides at sufficiently high concentrations. SAXS shows retention of an ultrafine (1.7 nm core radius) fibrillar network within the hydrogel. PAEPKI-C16 with free N-terminal proline shows enhanced anti:syn diastereoselectivity and better conversion compared to C16-IKPEAP. The cytotoxicity of PAEPKI-C16 was also lower than C16-IKPEAP for both fibroblast and cancer cell lines. These results highlight the sensitivity of lipopeptide properties to the presence of a free proline residue. The spontaneous nematic phase formation by PAEPKI-C16 points to the highly anisotropy of its ultrafine fibrillar structure and the formation of such a phase at low concentration in aqueous solution may be valuable for future applications

Derivation and Improvements of the Quantum Canonical Ensemble from a Regularized Microcanonical Ensemble

We develop a regularization of the quantum microcanonical ensemble, called a Gaussian ensemble, which can be used for derivation of the canonical ensemble from microcanonical principles. The derivation differs from the usual methods by giving an explanation for the, at the first sight unreasonable, effectiveness of the canonical ensemble when applied to certain small, isolated, systems. This method also allows a direct identification between the parameters of the microcanonical and the canonical ensemble and it yields simple indicators and rigorous bounds for the effectiveness of the approximation. Finally, we derive an asymptotic expansion of the microcanonical corrections to the canonical ensemble for those systems, which are near, but not quite, at the thermodynamical limit and show how and why the canonical ensemble can be applied also for systems with exponentially increasing density of states. The aim throughout the paper is to keep mathematical rigour intact while attempting to produce results both physically and practically interesting.Comment: 17 pages, latex2e with iopar

Spin-orbit coupled Bose-Einstein condensate in a tilted optical lattice

Bloch oscillations appear for a particle in a weakly tilted periodic potential. The intrinsic spin Hall effect is an outcome of a spin-orbit coupling. We demonstrate that both these phenomena can be realized simultaneously in a gas of weakly interacting ultracold atoms exposed to a tilted optical lattice and to a set of spatially dependent light fields inducing an effective spin-orbit coupling. It is found that both the spin Hall as well as the Bloch oscillation effects may coexist, showing, however, a strong correlation between the two. These correlations are manifested as a transverse spin current oscillating in-phase with the Bloch oscillations.Comment: 12 pages, 7 figure

A Fuzzy Criticality Assessment System of Process Equipment for Optimized Maintenance Management.

yesIn modern chemical plants, it is essential to establish an effective maintenance strategy which will deliver financially driven results at optimised conditions, that is, minimum cost and time, by means of a criticality review of equipment in maintenance. In this article, a fuzzy logic-based criticality assessment system (FCAS) for the management of a local company’s equipment maintenance is introduced. This fuzzy system is shown to improve the conventional crisp criticality assessment system (CCAS). Results from case studies show that not only can the fuzzy logic-based system do what the conventional crisp system does but also it can output more criticality classifications with an improved reliability and a greater number of different ratings that account for fuzziness and individual voice of the decision-makers

Impact of the introduction of a specialist critical care pharmacist on the level of pharmaceutical care provided to the critical care unit

Objectives To evaluate the impact of a dedicated specialist critical care pharmacist service on patient care at a UK critical care unit (CCU). Methods Pharmacist intervention data was collected in two phases. Phase 1 was with the provision of a non-specialist pharmacist chart review service and Phase 2 was after the introduction of a specialist dedicated pharmacy service. Two CCUs with established critical care pharmacist services were used as controls. The impact of pharmacist interventions on optimising drug therapy or preventing harm from medication errors was rated on a 4-point scale. Key findings There was an increase in the mean daily rate of pharmacist interventions after the introduction of the specialist critical care pharmacist (5.45 versus 2.69 per day, P < 0.0005). The critical care pharmacist intervened on more medication errors preventing potential harm and optimised more medications. There was no significant change to intervention rates at the control sites. Across all study sites the majority of pharmacist interventions were graded to have at least moderate impact on patient care. Conclusion The introduction of a specialist critical care pharmacist resulted in an increased rate of pharmacist interventions compared to a non-specialist pharmacist service thus improving the quality of patient care