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To assess the efficacy of butorphanol–azaperone–medetomidine (BAM) and butorphanol–midazolam–medetomidine (BMM) protocols for immobilization of wild common palm civets (Paradoxurus musangus) with subsequent antagonization with atipamezole. Prospective, randomized, blinded clinical trial. A total of 40 adult wild common palm civets, 24 female and 16 male, weighing 1.5–3.4 kg. The civets were randomly assigned for anesthesia with butorphanol, azaperone and medetomidine (0.6, 0.6 and 0.2 mg kg–1, respectively; group BAM) or with butorphanol, midazolam and medetomidine (0.3, 0.4 and 0.1 mg kg–1, respectively; group BMM) intramuscularly (IM) in a squeeze cage. When adequately relaxed, the trachea was intubated for oxygen administration. Physiological variables were recorded every 5 minutes after intubation. Following morphometric measurements, sampling, microchipping and parasite treatment, medetomidine was reversed with atipamezole at 1.0 or 0.5 mg kg–1 IM to groups BAM and BMM, respectively. Physiological variables and times to reach the different stages of anesthesia were compared between groups. Onset time of sedation and recumbency was similar in both groups; time to achieve complete relaxation and tracheal intubation was longer in group BAM. Supplementation with isoflurane was required to enable intubation in five civets in group BAM and one civet in group BMM. All civets in group BAM required topical lidocaine to facilitate intubation. End-tidal carbon dioxide partial pressure was lower in group BAM, but heart rate, respiratory rate, rectal temperature, peripheral hemoglobin oxygen saturation and mean arterial blood pressure were not different. All civets in both groups recovered well following administration of atipamezole. Both BAM and BMM combinations were effective for immobilizing wild common palm civets. The BMM combination had the advantage of producing complete relaxation that allowed intubation more rapidly. [ABSTRACT FROM AUTHOR]

Production of hydrogen fuel from water splitting driven by solar energy is an effective technique to overcome the energy crisis and environmental problems in coming decades. To explore low cost and efficient photocatalysts is highly desired. In this work, we study the electronic, optical and photocatalytic properties of MoSSe/BSe (Model-1 and Model-2) vdW heterostructures by PBE and HSE06 functionals using first-principle calculations. The stabilities of these heterostructures are confirmed through phonon spectra and ab initio molecular dynamic simulations. The Model-1 and Model-2 heterostructures have indirect band gaps of 1.95 and 1.54 eV respectively by HSE06 hybrid functional. Interestingly, the transition from indirect to direct band gap occurs in Model-1 after including spin-orbit coupling effect. Remarkably, the high carrier mobilities are quantitatively explored by means of deformation potential theory. Furthermore, the transition from type-I to type-II band alignment happens at compressive strain in both Model-1 and Model-2, which effectively slows down the recombination of electron-hole pairs. Compared to the isolated monolayers, the MoSSe/BSe (Model-1 and Model-2) heterostructures harvest maximum portion of visible spectrum, revealing the outstanding paybacks of high efficiency utilization of solar spectrum. Most intriguingly, the band edges of MoSSe/BSe vdW heterostructures meet the redox potential requirements for water splitting. Our results will be valuable for easing the investigation and applications of MoSSe/BSe heterostructures for optoelectronics and photocatalytic water splitting. [Display omitted] • MoSSe/BSe (Model-1 and Model-2) heterostructures are predicted from first-principles. • Heterostructures are dynamical and thermally stable and with high carrier mobilities. • Heterostructures are promising photocatalysts for water splitting. • Strain induces type-II band alignment for better photocatalytic activity. • The heterostructures harvest maximum portion of visible light. [ABSTRACT FROM AUTHOR]

Abstract Background Takotsubo syndrome (TS) is an acute cardiac syndrome characterized by regional myocardial akinesia that is not caused by coronary artery occlusion. Exogenous as well as endogenous excess catecholamines can induce TS. The aim of this study was to explore the effects of pharmacological cardio-simulative and cardio-depressing drugs on the development of isoprenaline-induced takotsubo-like cardiac dysfunction, a rat model of TS. Methods We randomized 295 rats into twelve groups. The animals were randomized to pre-treatment with either a low or high dose of metoprolol, propranolol, ICI 118551 (beta 2 -receptor antagonists), milrinone (phosphodiesterase inhibitor), levosimendan or saline (control) before induction of TS with isoprenaline. In one additional group, high dose of milrinone was administered alone. We measured invasively blood pressure and heart rate over a period of 90 min. Cardiac function and morphology were evaluated with high-resolution echocardiography. Results Milrinone alone induced apical ballooning similar to isoprenaline. Pretreatment with propranolol and metoprolol but not with ICI 118551 attenuated takotsubo-like akinesia in a dose-dependent manner. Pretreatment with metoprolol decreased mortality. Pretreatment with levosimendan resulted in higher incidence of apical ballooning while pretreatment with milrinone did not change the degree of akinesia. Conclusion The phosphodiesterase inhibitor milrinone induces takotsubo-like dysfunction in the absence of exogenous catecholamines. This finding challenges the concept that high levels of circulating catecholamines or excessive stimulation of adrenergic receptors are necessary for the development of takotsubo syndrome. Our study provides experimental evidence for the concept of avoidance of inotropes and that selective beta 1 -blockade may be beneficial in the treatment of TS-patients. Highlights • Cardiostimulants exacerbate whereas cardiodepressants attenuate isoprenaline-induced takotsubo-like cardiac dysfunction in rats. • Milrinone administration can induce takotsubo-like dysfunction in rats without concomitant administration of catecholamine. • High levels of circulating catecholamine may not be necessary for the development of takotsubo. [ABSTRACT FROM AUTHOR]

Interaction of imidazolium based surface-active ionic liquid (SAIL), 1-decyl-3-methylimidazolium chloride [C 10 mim][Cl], with cationic surfactant cetrimide (CET) has been studied by using conductometric, tensiometric, and spectroscopic methods in pure water and in presence of diethylene glycol (DEG)–water binary mixtures. Addition of DEG has marked effect on the thermodynamic and aggregation behavior of these studied systems. From conductometric approach various parameters have been calculated such as critical micelle concentration, ( cmc ), micellar mole fraction, X 1 , of component 1 (CET), micellar interaction parameter, β , activity coefficients ƒ 1 and ƒ 2 of component 1 and component 2 (SAIL), standard Gibbs energy of micellization (Δ G m 0 ), and degree of counter ion dissociation ( g ). Rubingh's non-ideal solution theory confirms the attractive and non-ideal behavior among the surfactant molecules in the mixed micelles. From the tensiometric studies different parameters such as surface tension reduction efficiency ( pC 20 ), maximum surface excess concentration ( Γ max ), minimum area per surfactant molecule ( A min ) and standard Gibbs free energy of adsorption Δ G ad 0 at the interface were evaluated. The packing parameters of amphiphiles in the micelles, P , volume contribution of the hydrophobic chain, v , and its effective length, l C have also been evaluated for the pure and mixed systems. The micelles/mixed micelles formed have spherical geometry. Cresol red, an anionic dye, was used as a probe for UV–visible spectra of pure and mixed systems, which supports the role of SAIL in the mixed micellization process. [ABSTRACT FROM AUTHOR]

The interaction of cationic surfactants, namely dodecyltrimethyl ammonium bromide (DTAB) and cetrimide (CET) with tricyclic antidepressant drug, nortryptyline hydrochloride (NH) (used for depression related illness, nocturnal enuresis, chronic fatigue syndrome, irritable bowel syndrome, chronic pain or neuralgia, and migraine) were studied employing conductometric and tensiometric techniques. From these techniques, various micellar and interfacial parameters such as critical micelle concentration, cmc, micellar mole fraction, X 1 , micellar interaction parameter, β , activity coefficients ƒ 1 and ƒ 2 in the mixed micelles, excess Gibbs free energy of micellization, Δ G ex 0 , standard Gibbs free energy, Δ G m 0 , surface excess concentration, Г max , minimum surface area per molecule, A min , and standard Gibbs free energy of adsorption Δ G ad 0 at the interface were evaluated. In addition to this, various other parameters such as, packing parameters of amphiphiles in the micelles, P , volume contribution of the hydrophobic chain, v , and its effective length, l C have also been calculated for pure and mixed systems. From packing parameters it was confirmed that the micelle/mixed micelles formed have spherical geometry. The Δ G m 0 and Δ G ad 0 values for all studied systems were found to be negative and this shows that both micellization as well as adsorption processes are energetically favorable. Furthermore, the values of Δ G ad 0 were more negative than their corresponding Δ G m 0 , showing that work is done in transferring the amphiphilic monomers from interface to the micellar stage across the aqueous solution to form micelles. The interaction parameters, β , calculated by using regular solution theory were also observed to be negative suggesting synergistic interaction for the proposed mixed systems. [ABSTRACT FROM AUTHOR]

Physicochemical properties of aqueous surfactant solutions can be suitably modified by the addition of room temperature surface-active ionic liquids (SAILs). As green solvents, these SAILs are used as the ideal additives for modifying the aqueous surfactant properties. Such mixed surfactant + SAIL systems in aqueous solutions find enormous applications in several technological fields. The changes in the micellar behavior of cationic surfactants cetylpyridinium chloride (CPC) and cetylpyridinium bromide (CPB) have been investigated in the presence of SAIL 1-decyl-3-methylimidazolium chloride [C 10 mim][Cl] employing conductometric and tensiometric methods. Micellar and interfacial parameters such as critical micelle concentration, cmc micellar mole fraction, X 1, of component 1 (CPC/CPB), micellar interaction parameter, β , activity coefficients ƒ 1 and ƒ 2 of component 1 and component 2 (SAIL) in the mixed micelles, excess Gibbs free energy of micellization, ΔG ex 0 , standard Gibbs free energy, ΔG mic 0 , enthalpy, ΔH mic 0 , and entropy, ΔS mic 0 of micellization, surface excess concentration, Г max , minimum surface area per molecule, A min , and standard Gibbs free energy of adsorption ΔG ad 0 at the interface were evaluated. In addition, packing parameters of amphiphiles in the micelles, P , volume contribution of the hydrophobic chain, v , and its effective length, l C have also been evaluated for the pure and mixed systems. The interactions between CPC/CPB and SAIL in the mixtures are found to be non-ideal and synergistic, and that mixed micelles are richer in CPC/CPB monomers. Of the several interactive interactions, hydrophobic interaction seems to be dominant between the components of the mixed systems. Adsorption of SAIL molecules at air-solution interface is found to be richer in SAIL than CPC/CPB molecules, which is also supported by the higher negative ΔG ad 0 values than ΔG mic 0 values. The micelles/ mixed micelles formed have spherical geometry. [ABSTRACT FROM AUTHOR]

Aims The aim of this study is to determine if preconditioning of bone marrow derived mesenchymal stem cells (MSCs) with 2,4-dinitrophenol (DNP) improves survival of transplanted stem cells in a rat model of myocardial infarction (MI), and to asses if this strategy has measurable impact on cardiac function. Main methods MSCs were preconditioned with DNP. In vitro cell adhesion assay and qRT-PCR were performed to analyze the expression of genes involved in cardiomyogenesis, cell adhesion and angiogenesis. MI was produced by occlusion of left anterior descending coronary artery. One million cells were transplanted by intramyocardial injection into the infarcted myocardium. Echocardiography was performed after two and four weeks of cellular transplantation. Hearts were harvested after four weeks and processed for histological analysis. Key findings DNP treated MSCs adhered to the surface more ( p < 0.001) as compared to the normal MSCs. Gene expression levels were significantly upregulated in case of DNP treatment. The number of viable MSCs was more ( p < 0.001) in animals that received DNP treated MSCs, leading to significant improvement in cardiac function. Histological analysis revealed significant reduction in scar formation ( p < 0.001), maintenance of left ventricular wall thickness (p < 0.001), and increased angiogenesis ( p < 0.01). Significance The study evidenced for the first time that MSCs preconditioned with DNP improved cardiac function after transplantation. This can be attributed to improved survival, homing, adhesion, and cardiomyogenic and angiogenic differentiation of DNP treated MSCs in vivo. [ABSTRACT FROM AUTHOR]

• Propose multi-objective optimization and decision-making framework. • Considers risk attitudes of decision-makers under uncertain consequences. • Assess consequences by establishing surrogate-based Gaussian process models. • Illustrates the framework on a community building portfolio. The performance of community building portfolios under extreme events is increasingly been assessed in terms of socioeconomic and environmental consequences. These multiple consequences are expensive to be evaluated, uncertain in nature, and it requires an efficient optimization and decision-making tool for performance enhancements on a community level. In this paper, an efficient multi-objective performance-based optimization and decision-making framework is proposed to assess and enhance the performance of community building portfolios under uncertain consequences. The proposed approach includes (1) performance-based black-box to evaluate the socioeconomic and environmental consequences given community building portfolios by considering all the possible hazard scenarios, (2) surrogate-based multi-objective optimization to efficiently approximate the Pareto-optimal solutions by exploiting Gaussian process models, spectral sampling, non-dominated crowding and sorting, and hyper improvements, among others, and (3) utility theory-based decision-making of a community building portfolios considering multiple performance-objectives over an entire hazard curve and under different risk attitudes. The proposed methodology is illustrated on community building portfolio under seismic hazards of varying intensities and occurrence probabilities. A performance-based black box is utilized along with a proposed optimization technique to assess community-level consequences. Finally, the utility for Pareto-optimal solutions is assessed and discussed for possible performance enhancements and decision-making. [ABSTRACT FROM AUTHOR]

Conductivity measurements were employed to investigate Kraft temperature ( T K ) of aqueous solution of hexadecylpyridinium bromide (HPyBr) and HPyBr + glycine with added counter-ions. The pseudophase ion exchange model was adopted for HPyBr in pure water, glycine (Gly) and potassium bromide (KBr). The T K values for HPyBr increase with the increase in concentration of Gly and KBr. However, the experimental results show that the degree of counter-ion dissociation or ionization (α) remains nearly constant as the total surfactant concentration or counter-ion concentrations of salt are varied at the slower rate of micellar growth. Although the (α) is dependent on micellar shapes and changes as the micellar shape changes. The T K measurements for ionic micelles can be used to estimate counter-ion dissociation (α). The T K increase with increase in the counter-ion concentration because the solubility of surfactant is reduced at faster rate than critical micellar concentration (CMC). Kraft temperature measurements were employed to find the interaction between HPyBr and Glycine. [ABSTRACT FROM AUTHOR]

Krafft temperature ( T k ) and thermodynamics of micellization of Hexadecylpyridinium chloride (HPyCl) and Hexadecylpyridinium bromide (HPyBr) were carried out in the absence and in the presence of amino acids-glycine, diglycine and triglycine. Thermodynamic parameters of micellization — Gibbs free energy of micellization, enthalpy, entropy, free energy related with hydrophobic part and surface contribution were calculated from the specific conductance data. Transfer values of Gibbs free energy and enthalpy were also calculated. T k of HPyCl and HPyBr were determined in aqueous as well as in presence of aqueous-glycine, diglycine and triglycine. Effect of polar head group, counter-ions, additives, T k , and micellization parameters on micelle formation of the surfactants are the main points taken into consideration while explaining and interpreting the results to get an insight into the interactions of these additives with the cationic surfactants. [ABSTRACT FROM AUTHOR]

By virtue of their complete spin polarization at the Fermi level, two-dimensional (2D) magnetic half-metallic materials are emerging as one of the latest wonder building blocks for spintronic applications. Using first-principles calculations, we explored how vacancy defects affect the electronic structure and magnetic properties of CrSI semiconductor monolayer. Our results indicate that the magnetic semiconductor monolayer becomes metallic with the presence of single Cr vacancies, V Cr , or paired vacancies made up of Cr and nearby S atoms, V Cr-S , while by introducing V S , V I , V Cr-I and V S-I vacancies, the monolayer becomes a half-metallic ferromagnet with Curie temperature T C above room temperature. Compared with the pristine case that exhibits an intrinsic in-plane magnetic anisotropy with an easy axis along the [100] direction, the six types of vacancies considered in this study either enhance the in-plane anisotropy or switch it to out-of-plane. Our work implies that vacancy engineering could be a viable approach for achieving both half-metallicity and perpendicular magnetic anisotropy in structurally similar magnetic semiconductor monolayers as well as in relevant designer van der Waals heterostructures for 2D spintronic applications. • Pristine CrSI monolayer is a 2D magnetic semiconductor with a total magnetic moment M tot of 3.000 μ B per unit cell. • Pristine CrSI monolayer has Curie temperature well above room temperature. • We predict vacancy-induced half-metallicity in magnetic CrSI semiconductor monolayer. • The six types of vacancies considered can either enhance the in-plane anisotropy or switch it to out-of-plane. [ABSTRACT FROM AUTHOR]

Various preconditioning strategies influence regeneration properties of stem cells. Preconditioned stem cells generally show better cell survival, increased differentiation, enhanced paracrine effects, and improved homing to the injury site by regulating the expression of tissue-protective cytokines and growth factors. In this study, we analyzed gene expression pattern of growth factors through RT-PCR after treatment of mesenchymal stem cells (MSCs) with a metabolic inhibitor, 2,4 dinitrophenol (DNP) and subsequent re-oxygenation for periods of 2, 6, 12 and 24 h. These growth factors play important roles in cardiomyogenesis, angiogenesis and cell survival. Mixed pattern of gene expression was observed depending on the period of re-oxygenation. Of the 13 genes analyzed, ankyrin repeat domain 1 (Ankrd1) and GATA6 were downregulated after DNP treatment and subsequent re-oxygenations. Ankrd1 expression was, however, increased after 24 h of re-oxygenation. Placental growth factor (Pgf), endoglin (Eng), neuropilin (Nrp1) and jagged 1 (Jag1) were up-regulated after DNP treatment. Gradual increase was observed as re-oxygenation advances and by the end of the re-oxygenation period the expression started to decrease and ultimately regained normal values. Epiregulin (Ereg) was not expressed in normal MSCs but its expression increased gradually from 2 to 24 h after re-oxygenation. No change was observed in the expression level of connective tissue growth factor (Ctgf) at any time period after re-oxygenation. Kindlin3, kinase insert domain receptor (Kdr), myogenin (Myog), Tbx20 and endothelial tyrosine kinase (Tek) were not expressed either in normal cells or cells treated with DNP. It can be concluded from the present study that MSCs adjust their gene expression levels under the influence of DNP induced metabolic stress. Their levels of expression vary with varying re-oxygenation periods. Preconditioning of MSCs with DNP can be used for enhancing the potential of these cells for better regeneration. [ABSTRACT FROM AUTHOR]

To alter the physicochemical properties of ILs with green cosolvents, molecular level understanding of the resultant mixtures is hotbed of the current research. In the present study, changes in the physicochemical properties of the IL 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf 2 N]) on the addition of different polyethylene glycols (PEGs) (average MW 200, 400, 600, and 1500) by means of solvatochromic probes are investigated. The addition of the PEGs to IL [bmim][Tf 2 N] changes the physicochemical properties of the solvent mixtures in unusual and favorable fashion. The response of the solvatochromic probes Reichardt dye 33 and Nile Red hints about the “hyperpolarity” of the IL + PEG mixtures which is rare in the literature. The Kamlet–Taft parameters, hydrogen bond donor ability (HBD) ( α ), hydrogen bond acceptor ability (HBA) ( β ), and dipolarity/polarizability ( π* ) display nonideality, and show strong and unusual “hyperpolarity” behavior on the addition of PEGs to [bmim][Tf 2 N]. A solvent–solvent along with solute–solvent interaction hypothesis is proposed to explain the “hyperpolarity” of the mixtures. Further, the solvation models are used to delineate the solute–solvent/solvent–solvent interactions present in the binary mixtures. Combined nearly ideal binary solvent/Redlich–Kister (CNIBS/R–K) equation was demonstrated to predict the solvatochromic parameters satisfactorily. [ABSTRACT FROM AUTHOR]

Abstract: Interaction of anionic dye, cresol red (CR), with cationic surfactants, dodecyltrimethylammonium bromide (DTAB) and cetyltrimethylammonium bromide (CTAB), in aqueous solution in the submicellar and micellar concentration ranges has been investigated by using thermodynamic and spectroscopic methods. The equilibrium model has been used to calculate the standard free energy (∆G m o), enthalpy (∆H m o), and entropy (∆S m o) of micelle formation. The increase in the critical micelle concentration (cmc) with rise in temperature is attributed to the disruption of the structured water surrounding the hydrophobic groups of the surfactants. A marked decrease in the cmc is observed as the number of carbon atoms in the hydrophobic group increases from DTAB to CTAB. Higher values of the degree of ionization (α) of the micelles of DTAB and CTAB are obtained in the presence of CR than in its absence. Negative values of ∆G m o and ∆H m o for the surfactants in aqueous and in aqueous CR solutions show that the process of micellization is thermodynamically spontaneous and exothermic. The values of −T∆S m o are much higher than the ∆H m o values, indicating that the micellization process is governed primarily by the entropy gain associated with it. The heat capacity of micellization (ΔC p,m ο ) is negative which is mainly due to the change in the exposure of the hydrophobic groups to the water molecules. UV–visible spectra suggest interaction between dye and surfactant monomers forming ion-pair complex in the pre-micellar region whereas above the cmc solubilization of dye in the micelle dominates over ion-pair formation. [Copyright &y& Elsevier]

After deployment from a rocket, a CubeSat is detumbled using magnetorquer rods bringing the norm to the point where the reaction wheels take over to reduce the angular velocity to null. Therefore, utilizing reaction wheels for satellite detumbling at higher initial velocities is vital but they are heavy and occupy significant space on a spacecraft having challenging control. To address this challenge, this paper features a disruptive approach that conducts the control only by the PCB-integrated magnetorquers with various geometries using a diverse non-unity track width ratio. The trace widths are parametrized such that the optimal torque to power dissipation ratio is investigated. The optimizations are then simulated for various geometric distributions and validated through comprehensive measurement setups that establish a framework for selecting the best-case coil configuration according to mission requirements. The detumbling rates of multiple asymmetric coil configurations are compared with the embedded designs in published literature and state of the art. It is found that the proposed asymmetric embedded magnetorquers can detumble the vehicle at high initial angular velocities. Lastly, the simulation results of thermal analysis are validated for selecting the application-specific optimal coils configuration. At the end, the proposed system is compared with the embedded magnetorquers available in the literature and commercial attitude control systems. [ABSTRACT FROM AUTHOR]

Abstract: Background: Takotsubo cardiomyopathy (TCM) is characterized by regional left ventricular dysfunction that cannot be explained by an occlusive lesion in a coronary artery. Catecholamines are implicated in the pathogenesis of TCM but the mechanisms involved are unknown. Because the endogenous and the most commonly used exogenous catecholamines have well defined adrenoceptor subtype affinities, inferences can be made about the importance of each adrenoceptor subtype based on the ability of different catecholamines to induce TCM. We therefore studied which of five well-known catecholamines, that differ in receptor subtype affinity, are able to induce TCM-like cardiac dysfunction in the rat. Methods: 255 rats received intraperitoneally isoprenaline (β1/β2-adrenoceptor agonist), epinephrine (β1/β2/α-adrenoceptor agonist), norepinephrine (β1/α-adrenoceptor agonist), dopamine (α/β1/β2-adrenoceptor agonist) or phenylephrine (α-adrenoceptor agonist). Each catecholamine was given in five different doses. We measured blood pressure through a catheter inserted in the right carotid artery and studied cardiac morphology and function by echocardiography. Results: All catecholamines induced takotsubo-like cardiac dysfunction. Isoprenaline induced low blood pressure and predominantly apical dysfunction whereas the other catecholamines induced high blood pressure and basal dysfunction. In another set of experiments, we continuously infused hydralazine or nitroprusside to rats that received epinephrine or norepinephrine to maintain systolic blood pressure <120mmHg. These rats developed akinesia of the apex instead of the base. Infusion of phenylephrine to maintain blood pressure >120mmHg after isoprenaline administration prevented apical TCM-like dysfunction. Conclusions: Catecholamine-induced takotsubo-like cardiac dysfunction appears to be afterload dependent rather than depend on stimulation of a specific adrenergic receptor subtype. [Copyright &y& Elsevier]

Highlights: [•] Unusual behaviour of Richardt dye 33. [•] Unusual behaviour of KAT parameters. [•] IL+PEG-400 mixtures as favourable media. [Copyright &y& Elsevier]

Abstract: Electric power supply (EPS) and attitude determination and control subsystem (ADCS) are the most essential elements of any aerospace mission. Efficient EPS and precise ADCS are the core of any spacecraft mission. So keeping in mind their importance, they have been integrated and developed on a single tile called CubePMT module. Modular power management tiles (PMTs) are already available in the market but they are less efficient, heavier in weight, consume more power and contain less number of subsystems. Commercial of the shelf (COTS) components have been used for CubePMT implementation which are low cost and easily available from the market. CubePMT is developed on the design approach of AraMiS architecture: a project developed at Politecnico di Torino that provides low cost and higher performance space missions with dimensions larger than CubeSats. The feature of AraMiS design approach is its modularity. These modules can be reused for multiple missions which helps in significant reduction of the overall budget, development and testing time. One has just to reassemble the required subsystems to achieve the targeted specific mission. [Copyright &y& Elsevier]

Abstract: A typical satellite involves many different components that vary in bandwidth demand. Sensors that require a very low data rate may reside on a simple two- or three-wire interface such as I2C, SPI, etc. Complex sensors that require high data rate and bandwidth may reside on an optical interface. The AraMiS architecture is an enhanced capability architecture with different satellite configurations. Although keeping the low-cost and COTS approach of CubeSats, it extends the modularity concept as it also targets different satellite shapes and sizes. But modularity moves beyond the mechanical structure: the tiles also have thermo-mechanical, harness and signal-processing functionalities. Further modularizing the system, every tile can also host a variable number of small sensors, actuators or payloads, connected using a plug-and-play approach. Every subsystem is housed in a small daughter board and is supplied, by the main tile, with power and data distribution functions, power and data harness, mechanical support and is attached and interconnected with space-grade spring-loaded connectors. The tile software is also modular and allows a quick adaptation to specific subsystems. The basic software for the CPU is properly hardened to guarantee high level of radiation tolerance at very low cost. [Copyright &y& Elsevier]

Pakistan is a low-resource country with a population of 185 million where expenditure on health is 1.3% of the gross national product. The estimated incidence of end-stage renal disease (ESRD) is 100 per million of the population. The paucity and high costs of renal replacement therapy render more than 90% of the ESRD population disenfranchised from replacement therapy. Our center, which is a government sector organization, established as an integrated dialysis and living related renal transplant program in the 1980s, where all services were provided free of cost to all patients with life-long follow-up care including medications. The model was based on a concept of community/government partnership where the contributions to funds vary between 40% and 60% for each partner. The model has been self sustaining for 25 years, with an annual budget of $28 million in 2010. Presently, over 600 patients are dialyzed each day and each week, 7-10 patients have received live related transplants. The overall 1- and 5-year graft survival rate of 3150 transplants is 92% and 85%, respectively. Free dialysis and transplantation established our institute as a focus of transplantation in the country. This model therefore allowed the institute to have a vital role in the campaign against transplant tourism and in the promulgation of the transplant law. It shows that in low-resource countries, specialized centers in the government sector can, with community support, provide high-quality ESRD care to the disenfranchised population. [ABSTRACT FROM AUTHOR]

Abstract: The densities, ρ and refractive indices, n D of binary mixtures of dimethylsulphoxide (DMSO) with poly(ethylene glycol) 200 (PEG200), poly(ethylene glycol) 300 (PEG300) and poly(ethylene glycol) 400 (PEG400) over the entire composition range were measured at temperatures (298.15, 303.15, 308.15, and 313.15K) and at atmospheric pressure. From the experimental data, the excess molar volumes, V m E and excess refractive indices, n D E were calculated. The partial molar volumes, and of the components at infinite dilution and excess partial molar volumes, and of the components at infinite dilution have been calculated. The V m E values were negative and n D E were positive for all the three systems at each investigated temperatures. The results indicate the presence of specific interactions between DMSO and PEG molecules. The negative deviations in V m E values follow the order: PEG200

Abstract: Apparent molar volume, V ϕ and apparent molar isentropic compression, κ S,ϕ  of glycine (Gly), L-alanine (Ala), and L-valine (Val) in binary aqueous solutions of 4·10−4 and 12·10−4 m (molkg−1) cetyltrimethylammonium bromide (CTAB) have been determined at 298.15, 303.15, 308.15, and 313.15K from density and ultrasonic speed measurements. Apparent molar volumes at infinite dilution, V ϕ 0 apparent molar isentropic compressions at infinite dilution, κ S,ϕ 0 and the experimental slopes (S v * andS k *) were obtained from Masson''s equation. These values are used for calculating the number of water molecules hydrated, n H to the amino acids. The structure-making/-breaking ability of solutes was discussed using Hepler''s criterion. Transfer volumes, Δ tr V ϕ 0 at infinite dilution from aqueous to aqueous CTAB solutions have been calculated and were interpreted in terms of solute–cosolute interactions on the basis of cosphere overlap model. Group contributions of amino acids to the partial molar volume were determined. The obtained data were discussed in the light of various interactions operating in ternary systems of amino acids, water and CTAB. [Copyright &y& Elsevier]

Recently, van der Waals (vdW) heterostructures have attracted extensive research interest due to their extraordinary properties and potential applications in photovoltaic and photocatalytic devices. Here, we propose As/CdO vdW heterostructure with compelling optical and photocatalytic properties which has been studied by means of first-principles calculations. The stability of the heterostructure is verified by calculating the binding energy and ab-initio molecular dynamics simulations. We demonstrate that the As/CdO vdW heterostructure possesses a direct band gap of about 1.96 eV with type-II (staggered) band alignment, which can effectively reduce the recombination of photogenerated electron-hole pairs. Compared with two isolated parts, As/CdO vdW heterostructure shows suitable band edge positions and high absorption efficiency in the visible and ultraviolet light regions, making it a good candidate for optical devices and photocatalytic water splitting. The calculated higher carrier mobility of holes and electrons along the armchair direction are 932.510 cm2 V−1 s−1 and 90.808 cm2 V−1 s−1, respectively. Biaxial strain can modulate the electronic structure and optical characteristics of As/CdO vdW heterostructure. In particular, compressive strain shows robust type-II band alignment and improve the optical performance of As/CdO vdW heterostructure in the visible light region. Our results are beneficial for designing optoelectronic and photocatalytic devices. [Display omitted] • The As/CdO heterostructure shows a type-II band alignment. • Electronic band structure can be effectively tuned under biaxial strain. • The heterostructure improves the optical performance in the visible light region. • The heterostructure has a suitable band edge positions for photocatalytic water splitting. [ABSTRACT FROM AUTHOR]

Two-dimensional magnetic materials are high desirable for realizing advanced optoelectronic and spintronic devices. In this paper, we report systematic studies the effects of strain on the electronic structure, magnetic states and optical properties of Mn-doped SnS 2 monolayer (ML) by means of first-principles calculations. Ab-initio molecular dynamics simulations and formation energy reveal that the Mn-doped SnS 2 ML is stable at 500 K and can be fabricated under the S-rich condition. The substitution of a Mn for a Sn atom induces 3 μ B magnetic moment in nonmagnetic SnS 2 ML, which is consistent with the Hund's rule and Aufbau principle. Based on classical Heisenberg model and mean-field approximation the Curie temperature is calculated to be 476.13 K. Due to symmetry reserved crystal structure, the net magnetic moment of Mn-doped SnS 2 ML is robust even if considerable strains (−10 to 10%) are applied. The blue-shift and red-shift of the absorption peaks are observed in the optical spectrum by biaxial compressive and tensile strains. The biaxial strain effectively improves the optical properties of Mn-doped SnS 2 ML, particularly in the visible light region. This study provide useful guidance for practical application in magnetic and optoelectronic devices. The VBM and CBM shifts of the Mn-doped SnS 2 ML under biaxial strain. [Display omitted] • The electronic, magnetic and optical properties of Mn-doped SnS 2 monolayer are studied. • Mn-doped SnS 2 monolayer is stable at 500 K and can be fabricated under S-rich condition. • Under biaxial strain the Mn-doped SnS 2 monolayer is always a magnetic semiconductor with 3 μ B moment. • The optical properties of Mn-doped SnS 2 monolayer can be tuned by biaxial strain. • Mn-doped SnS 2 monolayer is a vigorous nominee for optoelectronic applications. [ABSTRACT FROM AUTHOR]

Abstract: This paper presents experimental data for densities, ρ, viscosities, η, ultrasonic speeds, u, and refractive indices, n, of pure styrene (STY), chlorobenzene (CB), ethylalcohol (EA) and of their binary liquid mixtures over the entire composition range at 298.15, 303.15, 308.15, 313.15 K. The uncertainties in density, ultrasonic speed, viscosity, and refractive index measurements are ±0.0001 g cm−3, ±0.15 m s−1, ±0.003 mPa s, and ±0.0002 units, respectively. From these experimental data, excess molar volume, deviations in isentropic compressibility, viscosity and in refractive index and internal pressure are calculated for all the binary mixtures, over the entire composition range. The apparent molar volume, V ϕ ,2, and apparent molar compressibility, K ϕ ,2, of CB and EA in styrene were also calculated. Partial molar volume,V−ϕ ,2 0, and partial molar compressibility, K−ϕ ,2 0, were estimated by using the values of V ϕ ,2 and K ϕ ,2 of CB and EA in styrene at infinite dilution. The excess and deviation functions were fitted to Redlich and Kister type polynomial equation. Moreover, theoretical predictions of refractive index of the two binary mixtures are made on the basis of empirical and semiemperical relations by using the experimental values of the pure components. The results provide information on the molecules in the pure liquids as well as in the binary mixtures. [Copyright &y& Elsevier]

Hydrogen generation by photocatalytic water splitting is considered as a viable and clean energy source for dealing with energy shortages and environmental pollution challenges. By means of first-principles calculations, the SGaInSe(SeGaInS)/PtSe 2 van der Waals (vdWs) heterostructures are confirmed to be energetically, dynamically, and thermally stable, indicating that they have a lot of potential for experimental implementation. The Model-I of SGaInSe/PtSe 2 heterostructures possesses type-II indirect band alignment, while the other three heterostructures retain type-I band alignment, which is further tuned to type-II with the application of strain. The charge transfer to SGaInSe/SeGaInS layer from PtSe 2 layer generates built-in electric field that effectively resists the recombination of photo-generated electron-hole pairs. At pH = 0, the band edge positions of both heterostructures completely straddle the redox potentials. The Model-I of SeGaInS/PtSe 2 heterostructures with biaxial −2% compressive strain makes the band edges to do complete water splitting in natural environment (pH = 7). In the visible range of the irradiating spectrum, our designed heterostructures have enhanced imaginary part of the dielectric function and absorption coefficient up to 105 cm−1. Moreover, with the biaxial compressive (tensile) strains, the blue-shift (red-shift) in absorption spectra is examined. Our study extends the applications of Janus monochalcogenides/PtSe 2 vdWs heterostructures and supports to design of more heterostructures-based photocatalysts and optoelectronic devices. [Display omitted] • The heterostructures are predicted via first-principles calculations. • The Model-I of SGaInSe/PtSe 2 heterostructures has type-II band alignment. • The other models retain type-I band alignment, which is ideal for optical devices. • The type-I band alignment is further tune to type-II with the application of strain. • The heterostructures are promising photocatalyst for overall water splitting. [ABSTRACT FROM AUTHOR]

• Experimental setup was developed using inexpensive ordinary lab instruments. • The setup measures the channel temperature of RF devices using ΔVgs technique. • Channel parameters i.e. thermal resistance (θ th) is found and (C th) associated model is proposed for extraction. • The proposed technique is applied on three HEMT devices with same dimensions. • The results were similar for all three devices which reflect accuracy of the technique. Accurate and precise measurement of channel temperature for RF devices and especially for high power density devices such as MESFETs and GaAs High Electron Mobility Transistors (HEMTs) is essential for understanding the physics behind device degradation. In high power density devices, self-heating effects (SHEs) and channel to base plate temperature gradients are very high. This paper proposes an automated experimental setup using ordinary lab instruments for the measurement of channel temperature of MESFETs and HEMTs in terms of thermal resistance (θ th) and thermal capacitance (C th). The automated experimental setups utilize ordinary lab equipment instead of using specialized high-end tools. With ambient temperature, DC bias conditions, and RF power levels, channel temperature is calculated using θ th and C th parameters. The proposed technique is applied on three different HEMTs and the results were similar for all of them which reflect accuracy of the technique. [ABSTRACT FROM AUTHOR]

Novel technologies and design techniques of the active attitude control systems (ACS) for microspacecraft are briefly covered in this survey. Electric propulsion (EP) thrusters for satellites orbit correction and interplanetary vehicles acceleration have recently emerged as the focal point and front subject in propulsion fields due to their low mass, low cost and high specific impulse. Therefore, micro propulsion thrusters are explored for small satellites in terms of its performance, lifetime and future prospects. The focus of the review is at the center of research published in the last few years and state-of-the-art design concepts in terms of control, reliability, fault analysis and response to failure has been discussed for reaction wheels and magnetorquers. Finally, novel embedded planar magnetorquers which are integrated inside the internal layers of PCB for providing attitude maneuverability to various small satellites are discussed and simulated for critical tasks such as damping the initial angular velocities after vehicle launch. As the proposed magnetorquers are integrated in the form of copper traces, thermal analyses are done to maintain the temperature gradients. [ABSTRACT FROM AUTHOR]

• It is easily to dope 5d TM atoms into monolayer SnS 2 under S-rich condition. • W, Re, Os, Ir, Pt, Au, Hg-doped monolayer SnS 2 have moments 2, 3, 2, 1, 0, 1, 2µ B. • W, Re, Hg-doped monolayer SnS 2 systems are magnetic semiconductors. • Os, Ir, Au-doped monolayer SnS 2 are magnetic half-metallic useable in spintronics. We explore the structural, electronic and magnetic properties of the monolayer SnS 2 systems doped with 5d transition metals (TM) atoms X (X = W, Re, Os, Ir, Pt, Au or Hg) using first-principles approach. The formation energies show that these materials can be easily fabricated under the S-rich experimental condition. The spin-polarized phases are more favorable than non spin-polarized phases. The pristine monolayer SnS 2 is a nonmagnetic semiconductor with an indirect band gap of 1.579 eV, the 5d TM atoms X (X = W, Re, Os, Ir, Pt, Au or Hg) doped monolayer SnS 2 systems have the total magnetic moments of 2, 3, 2, 1, 0, 1, 2 µ B , respectively, because the octahedral coordinated six S ligands bring in a larger crystal field splitting than exchange splitting onto the 5d TM atoms X. Furthermore, the spin-polarized band structures show that the W, Re or Hg-doped monolayer SnS 2 systems are magnetic semiconductors, but the Os, Ir or Au-doped monolayer SnS 2 systems are magnetic half-metallic with the wider band gaps of 1.509, 1.632 or 1.383 eV respectively in one of the two spin channels, and thus are useable in spintronic fields. [ABSTRACT FROM AUTHOR]

• Decreased cerebellar inhibition (CBI) suggests affection of the cerebellar efferent pathway in hepatic encephalopathy (HE). • The extent of CBI increases with disease severity. • The results suggest increase of the GABAergic tone in Purkinje cells with increasing severity of HE. Previous animal work reported that hyperammonemia leads to opposing changes of GABAergic neurotransmission in terms of increase in the cerebellum and decrease in the cerebral cortex. In this study, we investigate GABAergic tone in the cerebellum in patients with hepatic encephalopathy (HE) at different stages of the disease and its relation to critical flicker frequency (CFF) and ataxia. Cerebellar inhibition using transcranial magnetic stimulation was investigated in 15 patients with different stages of HE and 15 healthy controls. All patients were assessed using CFF and the score for assessment and rating of ataxia (SARA). Decreased cerebellar inhibition (CBI) was observed in manifest HE at interstimulus interval from 5 to 7 ms. However, the degree of CBI at 7 ms correlated significantly with disease severity measured with SARA and with CFF by trend. Reduced CBI in HE patients indicates affection of the cerebellar efferent pathway. The disease severity dependent increase of CBI magnitude supports the notion of disease stage dependent increase of GABAergic neurotransmission in Purkinje cells. The results support previous animal experiments showing increase of GABA-ergic neurotransmission in the cerebellum and decrease in the motor cortex in HE. [ABSTRACT FROM AUTHOR]

The challenge of damping high tumbling rates after deployment of spacecraft from a rocket using PCB-integrated (printed circuit board) embedded planar coils that acts as pseudo- 2D magnetorquers is explored for higher form factor small satellites (2 U and 4 U). The magnetorquers cannot generate the torque if their axes are lined up with the local geomagnetic field and generally the reaction wheels are actuated to generate this torque component. CubeSats are small satellites that have cube units of 10 cm along each axis and they are usually detumbled using magnetorquer rods bringing norm to the point where reaction wheels take over to reduce the body rates to zero. In this paper, the task of removing the initial angular velocities is undertaken by using the embedded planar coils without relying on the secondary actuators using an intelligent projection based form of the B-Dot control. The proposed reconfigurable planar coils can effectively detumble the higher form factor small satellites using application-specific optimal coil configuration. The performance parameters for various possible combinations of the coils are thermally evaluated to sustain a stable thermal profile as the planar coils are embedded inside the multilayered PCB in the form of copper traces. Lastly, the proposed coils are compared with the performance parameters of the commercial actuators in the formal studies. It is found that the suggested embedded planar magnetorquers outperforms the competition. [ABSTRACT FROM AUTHOR]

The development of ZnO-based dilute magnetic semiconductor nanostructures co-doped with rare-earth and transition metals has attracted substantial attention for spintronics application. In this work, Pr (1%) and Fe (1%, 3%, and 5%) co-doped ZnO nanoparticles (NPs) were synthesized via co-precipitation method, and their structural, morphological, optical, photoluminescence, and magnetic properties were investigated. The single-phase wurtzite hexagonal crystal structure of all samples was detected via X-ray diffraction. Morphological analysis revealed spherical shape of the NPs with an average size in 20–50 nm range. The ultraviolet (UV)–visible measurements showed a redshift in the UV band and a slight change in the bandgap of the co-doped NPs. Fourier transform infrared analysis proved the existence of different functional groups in all synthesized NPs. X-ray photoelectron spectroscopy confirmed that Pr and Fe ions incorporated in the host ZnO lattice exhibit Pr3+ and Fe3+ oxidation states, respectively. Photoluminescence analysis showed that incorporated ions induce characteristic emission bands and structural defects in the synthesized NPs. Magnetic characterization indicated that the ZnO NPs exhibit a diamagnetic nature. However, the (Pr, Fe) co-doped NPs exhibit ferromagnetism at room temperature because of the interactions between Pr3+ and Fe3+ ions and trapped electrons mediated by bound magnetic polarons. Excellent optical and magnetic properties of synthesized samples may render them promising candidates for spintronics applications. [ABSTRACT FROM AUTHOR]

Takotsubo syndrome is an increasingly recognized acute cardiac affliction which is characterized by severe regional left ventricular dysfunction that cannot be explained by one or more occlusive culprit lesions of a coronary artery. A preceding somatic and/or emotional stressor can be identified in a majority of these patients and older women are overrepresented among the afflicted. Catecholamine levels are elevated in patients with takotsubo and exogenous catecholamine administration may cause or exacerbate the condition. Hence, catecholamines appear implicated in the pathogenesis. However, beyond catecholamine the pathogenesis of the takotsubo syndrome is unclear. Five distinct hypotheses have been postulated which attempt to explain why specific regions within the left ventricle are affected in takotsubo. In this manuscript we critically review these hypotheses in light of the available data. We discuss how the different hypotheses may be complementary to each other and to which extent they are contradicting one another. [ABSTRACT FROM AUTHOR]

In this study, Li 2 FeSiO 4 has emerged as a promising alternative cathode material for next-generation Li-ion-based batteries due to its high theoretical capacity. We used spin density functional to investigate the structural, electronic, and thermodynamic responses of the pure and doped Li 16 Fe 8 Si 8 O 32 system. In the Li-site is substituted by Li 61 Na 3 Fe 32 Si 32 O 128 , Li 59 Na 5 Fe 32 Si 32 O 128 , Li 56 Na 8 Fe 32 Si 32 O 128 , and in the Si-site, Li 64 Fe 32 Si 31 Sn 1 O 128 , Li 64 Fe 32 Si 30 Sn 2 O 128 , Li 64 Sn 4 Fe 32 Si 28 O 128 atoms, employing the Perdew-Burke-Ernzerhof (PBE) with generalized gradient approximation (GGA). The introduction of dopants induces significant modifications in the lattice parameters and corresponding volumes, thereby affecting the overall structural characteristics. The computed band gaps of both systems experience a decrease in the presence of dopants, indicating an enhancement in electronic conductive responses. The calculated results show that the band gap of Na-doped can be changed from 2.66 eV to 1.94 eV, and Sn-doped can be changed from 2.66 eV to 0.89 eV, respectively. The element, partial, and total density of states investigations reveal impurity states created by the modified atoms extending to the conduction band maximum. Intriguingly, Na and Sn concentrations in the pure system contribute to modified electronic conductivity attributed to volumetric expansion, a narrowed band gap, and reduced ionic bonding. In this analysis, we have recognized four new thermodynamically stable systems within the Li–Si–Fe–O system, both pure and dopant systems complementing each other. The computational investigations presented here are expected to contribute to a deeper understanding of the doping effects on Li 2 FeSiO 4 , facilitating further advancements in cathode material design for Li-ion batteries. • Li 2 FeSiO 4 is promising for next-gen Li-ion batteries due to its high theoretical capacity. • Doping with Na and Sn alters lattice parameters, volumes, and electronic properties, enhancing electronic conductivity. • Na and Sn doping significantly reduce the band gap, with Na doping at 1.94 eV and Sn doping at 0.89 eV, thereby improving electronic conductivity. • Computational analysis reveals four new stable systems within the Li–Si–Fe–O system, including both pure and doped variants, advancing material design for Li-ion batteries. [ABSTRACT FROM AUTHOR]

Abstract: For the first time, actual data regarding an evacuated tube SWH has been collected from an implemented system in Lebanon. The data collected was based on a number of sensors installed at various points in the system. The results indicated real hot water use of the household and operational temperatures throughout the year. The system provided more than 98% of the household needs indicating a clear over sizing of the system. Other findings include excessive heat generated in the summer, necessitating forced shadowing of the collectors. The system provided 3049 kWh/y and saved the family around $195. More significant savings are obtained by the electricity company since electricity in Lebanon is subsidized. This case study provides a reference point for the observed savings rather than estimated savings. [Copyright &y& Elsevier]

Abstract: The densities, ρ of binary mixtures of methyl acrylate with 1-butanol, 1-hexanol, 1-octanol and 1-decanol, including those of pure liquids, over the entire composition range were measured at temperatures 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15K and atmospheric pressure. From the experimental data, the excess molar volume, V m E, partial molar volumes, V m,1 °∞ and V m,2 °∞ , and excess partial molar volumes, V m,1 °E,∞ and V m,2 °E, ∞ at infinite dilution were calculated. The V m E values were found positive over the whole composition range for all the mixtures and at each temperature studied, except for methyl acrylate+1-butanol which exhibit negative V m E values, indicating the presence of specific interactions between methyl acrylate and 1-alkanol molecules. The deviations in V m E values follow the order: 1-butanol<1-hexanol<1-octanol<1-decanol. It is observed that V m E values depend upon the length of alkyl chain in 1-alkanols and the interactions between methyl acrylate and 1-alkanols decrease with increase in alkyl chain length. [ABSTRACT FROM AUTHOR]

Abstract: The densities of binary mixtures of ethyl acrylate with 1-butanol, 2-butanol, 2-methyl-1-propanol, and 2-methyl-2-propanol, including those of pure liquids, over the entire composition range were measured at temperatures (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15) K and atmospheric pressure. From the experimental data, the excess molar volume, V m E, partial molar volumes, V̅m,1° and V̅m,2° at infinite dilution, and excess partial molar volumes, V̅m,1°°E and V̅m,2°°E at infinite dilution were calculated. The variation of these parameters with composition and temperature of the mixtures have been discussed in terms of molecular interaction in these mixtures. The V m E values were found negative for all the mixtures and at each temperature studied, indicating the presence of specific interactions between ethyl acrylate and alkanol molecules. The extent of negative deviations in V m E values follows the order: 1-butanol<2-butanol<2-methyl-1-propanol<2-methyl-2-propanol. It is observed that the V m E values depend upon the positions of hydroxyl and methyl groups in these alkanol molecules. [Copyright &y& Elsevier]

Abstract: The densities, ρ of binary mixtures of methyl acrylate (MA) with benzene, toluene, o-xylene, m-xylene, p-xylene, and mesitylene, including those of pure liquids, over the entire composition range were measured at temperatures (293.15, 298.15, 303.15, 308.15, 313.15, and 318.15) K and atmospheric pressure. From the experimental data, the excess molar volume, V m E, partial molar volumes, V̅ m,1 ° and V̅ m,2 °, and excess partial molar volumes, V̅ m,1 °E and V̅ m,2 °E at infinite dilution were calculated. The V m E values were found negative over the whole composition range for all the mixtures and at each temperature studied, except for MA+mesitylene which exhibit positive V m E values, indicating the presence of specific interactions between MA and aromatic hydrocarbon molecules. The deviations in V m E values follow the order: benzene

We use the first-principle methods to systematically study the structural, electronic, magnetic and optical characteristics of the perfect and Co-X (X = B, C, N, O or F) codoped single-layer WS 2. The results show that firstly, all Co-X (X = B, C, N, O or F) codoped single-layer WS 2 are easier to form in S-rich environment than in W-rich environment. Second, although the perfect single-layer WS 2 is non-magnetic semiconductor (NM-SC), the Co-X (X = B, C, N or F) codoped single-layer WS 2 become to magnetic semiconductor (M − SC) with magnetic moments 2, 3, 2 or 2 μ B , while the Co–O codoped single-layer WS 2 transforms to magnetic half metal (M-HM) with magnetic moment 1 μ B. Thirdly, comparing with the perfect single-layer WS 2 , the Co-X (X = B, C, N, O or F) codoped single-layer WS 2 show not only the red-shifted absorption edges but also enhanced absorption rate in infrared and visible light region, implying the Co-X (X = B, C, N, O or F) codoped single-layer WS 2 have great application prospects in infrared and visible light detection. (a) Top and (b) left-side views of Co-X (X = B, C, N, O or F) codoped single-layer WS 2 with a 4 × 4 × 1 supercell. The gray, yellow, blue and red balls denote W, S, Co and X atoms, respectively. For clarity, the left-side view (b) is plotted after the left W–S zigzag chain is removed. [Display omitted] [ABSTRACT FROM AUTHOR]

• The Mn-S 6 doped monolayer WSe 2 under the W-rich condition is the most stable. • The Mn-S 6 , Mn-Cl 6 and Mn-Br 6 doped monolayer WSe 2 systems become magnetic half-metal. • The Mn-P 6 and Mn-Te 6 doped monolayer WSe 2 systems turn into magnetic semiconductor. • The Mn-X 6 doped monolayer WSe 2 systems exhibit red shift and enhanced absorption. We perform systematic first-principles calculations to clarify the effects of the cluster Mn-X 6 (X=P, S, Cl, Br or Te) doping on the structural, electronic, magnetic and optical properties of monolayer WSe 2. The smaller formation energy shows that all doping systems are more stable under W-rich condition than Se-rich condition. The cluster Mn-S 6 doped monolayer WSe 2 has the smallest formation energy may be due to S and Se elements having similar electronegativity, while the maximum formation energy of the cluster Mn-Te 6 doping may be due to the lowest electronegativity of the Te element. Although pure monolayer WSe 2 is a non-magnetic semiconductor, the Mn-P 6 and Mn-Te 6 doped monolayer WSe 2 become magnetic semiconductor, while the Mn-S 6 , Mn-Cl 6 and Mn-Br 6 doped monolayer WSe 2 turn into magnetic half-metal. Compared with the pure monolayer WSe 2 , the cluster Mn-X 6 doped monolayer WSe 2 have not only a red-shift phenomenon but also an enhanced absorption in infrared and far-ultraviolet region and thus a potential application in infrared and far-ultraviolet light detectors. [ABSTRACT FROM AUTHOR]

• V 1Zr (V 1Zr+1Se) defected ZrSe 2 monolayer is magnetic metal with moment 1.756 (1.295) µ B. • V 1Se (V 1Zr+2Se) defected ZrSe 2 monolayer is nonmagnetic metal (semiconductor). • Cr- (Mo-) doped ZrSe 2 monolayer is magnetic metal with moment 2.482 (2.130) µ B. • Mn- (Tc-, Re-) doped ZrSe 2 monolayer is magnetic semiconductor with moment 3.000 (2.999, 2.999) µ B. • W-doped ZrSe 2 monolayer is magnetic half-metal with moment 2.000 µ B and useable in spintronics. Based on the first-principles under the framework of density functional theory, we report the studies of vacancy defects and substitution doping on the electronic and magnetic characteristics of ZrSe 2 monolayer (ZrSe 2 -ML). The results reveal that the non-magnetic semiconductor (SC) material ZrSe 2 has magnetic metal behavior by producing one Zr vacancy (V 1Zr) as well as one Zr and one Se di-vacancy (V 1Zr+1Se), the net moments are 1.756 and 1.295 μ B , and both originate from the Se atoms around the vacancies. The one Se vacancy (V 1Se) system exhibits the metal behavior, while the one Zr and two Se tri-vacancy (V 1Zr+2Se) system still maintains the characteristics of a non-magnetic SC. In addition, a transition metal (TM) atom X is used to replace one Zr atom in the non-magnetic SC material ZrSe 2 , which can also induce magnetism or has metallic behavior. The Cr-, Mn-, Mo-, Tc-, W- and Re-doped systems exhibit the magnetic behavior with moments are 2.482, 3.000, 2.130, 2.999, 2.000, 2.999 μ B , respectively. The moments are proportional to the number of unpaired electrons remaining on the d orbitals of TM atoms. These systems have metallic characteristic of Cr- and Mo-doped. The Mn-, Tc- and Re-doped systems still maintain SC characteristic. In particular, the W-doped ZrSe 2 -ML is half-metal. The calculated values show that under the condition of Se-rich, it is energetically favorable and relatively easy to dope TM atom into ZrSe 2 -ML. [ABSTRACT FROM AUTHOR]

Seismic characterization of carbonate reservoir is a challenging undertaking for geo-scientists due to their complex depositional settings, internal structure, and pervasive diagenetic history. Results from post-stack deterministic inversion are band limited due to missing low and high frequencies in the wavelet, which generally poorly resolve thin beds which are of prime interest in reservoir characterization of a mature gas field and help locate prolific infill drilling locations. In this paper, we employed and compare performance of Post-stack Global Geostatistical Acoustic Inversion (PGGAI) with the Post-stack deterministic inversion to better characterize thin beds and maximize reservoir potential of Eocene (S1) carbonate reservoir from a mature gas field lying in the Middle Indus Basin, onshore Pakistan. We discovered that both the inversion methods derive a broad-band acoustic impedance from the band-limited post-stack seismic data. The results show that PGGAI produced high resolution (thin bedding) p-impedance attribute and mapped spatial distribution variations along with uncertainty quantification hitherto not possible from standard deterministic inversion approach and therefore result in possible increasing confidence in the interpretation. Furthermore, high resolution p-impedance attribute from PGGAI served as input for porosity prediction using probabilistic neural networking (PNN). Stepwise validation of PNN provided high precision porosity estimation which showed significant amount of correlation between the input attribute property. In addition, high resolution volumes offered optimistic scenarios of the distribution of impedance and porosity lateral extent and helpful in determining perspective zones and proved useful in designing the subsequent reservoir management plan and proposing future infill drilling locations. Post-stack Global Geostatistical Acoustic Inversion (PGGAI) results are studied in comparison with the conventional Post-stack deterministic inversion to characterize in Eocene limestone (S1 formation) reservoir from a mature gas field from Middle Indus Basin of Pakistan. PGGAI workflow is colligated effectively in a stratigraphic grid using geology, well log information and 3D seismic data. PGGAI accurately produced highly detailed, unbiased and geological plausible spatial distribution of carbonate reservoir stacks. Furthermore, PGGAI output attribute (P-impedance) is used for porosity estimation using probabilistic neural networking (PNN). High precision and reliable spatial distribution of the elastic property (p-impedance) and petrophysical property (porosity) attributes showed that the PGGAI approach could help in designing the subsequent reservoir management plan and proposing future infill wells development plan. [Display omitted] • Characterization of Eocene carbonate reservoir onshore Pakistan. • Post-stack Global Geostatistical Acoustic Inversion (PGGAI) for p-impedance. • Comparison of PGGAI and deterministic inversion p-impedance model. • Total porosity estimation using probabilistic neural networking. • Hydrocarbon identification from thin-bedded carbonate reservoirs. [ABSTRACT FROM AUTHOR]

• Bulk Co 2‒x Fe x CrAl (x=0.00, 0.25, 0.50, 0.75, 1.00) alloys have half-metallic character. • All x-CrAl terminated (001) oriented films maintain the half-metallic character. • Surface energy of x-CrAl terminated (001) oriented film increases with Fe fraction x. • 0.50-CrAl terminated (001) oriented film is usable in spintronic devices. Materials which possess 100% spin-polarization (SP) at their thin-film form are essential for spintronic devices. The half-metallicity has been predicted theoretically in many Co-based Heusler alloys thin-films. Especially the Heusler alloy Co 2 CrAl has been studied extensively. A previous study reported that the CrAl terminated (001) oriented thin-film had 84% SP, while the other study reported that the CrAl terminated (001) oriented thin-film had 100% SP. Therefore, we investigate in detail the effects of the Fe-doping on the structural, electronic and magnetic properties of the bulk Heusler alloys Co 2‒x Fe x CrAl (x=0.00, 0.25, 0.50, 0.75 or 1.00) and their various terminated (001) oriented thin-films. All the bulk Heusler alloys Co 2‒x Fe x CrAl and their x-CrAl terminated (001) oriented thin-films possess half-metallicity and 100% SP at the Fermi level E F. The surface energy E s of the x-CrAl terminated (001) oriented thin-films increases with Fe-doping concentration x. The CrAl terminated (001) oriented thin-films of the Heusler alloys Co 2‒x Fe x CrAl (x=0.00, 0.25, 0.50, 0.75 or 1.00) maintain the half-metallic (HM) character and 100% SP and thus can be used in spintronic devices, especially the 0.50-CrAl terminated (001) oriented thin-film with the largest spin-down bandgap E g ↓ of 0.213 eV and the largest HM bandgap E g HM of 0.106 eV. [ABSTRACT FROM AUTHOR]

We theoretically investigate the structure, electronic and magnetic properties of the pristine bulk CoMnCrAl Heusler alloy and its (110), (111) and (001) oriented thin-films by using first-principles calculations. We find that the pristine bulk CoMnCrAl Heusler alloy has 100.00% spin-polarization (SP) and half-metallic (HM) character. We also find that the CoMnCrAl-terminated (110) oriented thin-film is nearly half-metal due to its high SP and the CrAl-terminated (001) oriented thin-film maintains the HM character due to 100.00% SP at the Fermi level E F. We also study the structural, electronic and magnetic properties of the Fe or Co doped bulk CoMn 1‒x Fe x CrAl and CoMn 1‒x Co x CrAl (x = 0.25, 0.50, 0.75 or 1.00) Heusler alloys and their CrAl-terminated (001) oriented thin-films. All the bulk systems and their CrAl-terminated (001) oriented thin-films show half-metallicity and 100% SP. The spin-down bandgaps E g ↓ of the CrAl-terminated (001) oriented thin-films of the Fe or Co doped systems are all lager than that of the CrAl-terminated (001) oriented thin-film of the pristine bulk CoMnCrAl Heusler alloy, implying that the HM character of the Fe or Co doped systems are more stable. The crystal structures of the bulk (a, b, c or d) CoMn 1‒x Fe x CrAl and (e, f, g or h) CoMn 1‒x Co x CrAl (x = 0.25, 0.50, 0.75 or 1.00) Heusler alloys. Image 1 • Bulk CoMn 1-x Fe x CrAl and CoMn 1-x Co x CrAl Heusler alloys are half-metals. • CoMnCrAl-terminated (110) oriented thin-film of CoMnCrAl alloy is nearly half-metal. • Co-, Mn-, Cr-, Al-terminated (111) oriented thin-films of CoMnCrAl alloy lost half-metal character. • CrAl-terminated (001) oriented thin-films maintain half-metal character. [ABSTRACT FROM AUTHOR]