Ground State Stability and Thermal Properties of ErCu Using First Principles Study

We have investigated elastic, vibrational and thermal properties of B2 type ErCu intermetallic compound using density functional theory (DFT). The positive phonon frequencies reflect the dynamical stability of ErCu intermetallic compound in the B2 type cubic structure phase. Furthermore, the density functional perturbation theory (DFPT) as implemented in quasi-harmonic approximation (QHA) was used for the calculation of thermal properties such as vibrational energy ΔF, entropy S, internal energy ΔE and constant-volume specific heat Cv of the ErCu. The entropy of ErCu is ~ 18 J∙K – 1∙mol – 1 that concluded that, the ErCu compound is not harder compound. The computed Poisson’s ratio (σ), Young’s modulus (E), bulk modulus (B) and shear modulus (GH) are 0.30, 66.65 GPa, 62.99 GPa and 25.18 GPa respectively. The B/GH ratio is 2.50, which confirmed the good ductility of ErCu intermetallic compound

The geometric evolution of aortic dissections: Predicting surgical success using fluctuations in integrated Gaussian curvature

Clinical imaging modalities are a mainstay of modern disease management, but the full utilization of imaging-based data remains elusive. Aortic disease is defined by anatomic scalars quantifying aortic size, even though aortic disease progression initiates complex shape changes. We present an imaging-based geometric descriptor, inspired by fundamental ideas from topology and soft-matter physics that captures dynamic shape evolution. The aorta is reduced to a two-dimensional mathematical surface in space whose geometry is fully characterized by the local principal curvatures. Disease causes deviation from the smooth bent cylindrical shape of normal aortas, leading to a family of highly heterogeneous surfaces of varying shapes and sizes. To deconvolute changes in shape from size, the shape is characterized using integrated Gaussian curvature or total curvature. The fluctuation in total curvature (δK) across aortic surfaces captures heterogeneous morphologic evolution by characterizing local shape changes. We discover that aortic morphology evolves with a power-law defined behavior with rapidly increasing δK forming the hallmark of aortic disease. Divergent δK is seen for highly diseased aortas indicative of impending topologic catastrophe or aortic rupture. We also show that aortic size (surface area or enclosed aortic volume) scales as a generalized cylinder for all shapes. Classification accuracy for predicting aortic disease state (normal, diseased with successful surgery, and diseased with failed surgical outcomes) is 92.8±1.7%. The analysis of δK can be applied on any three-dimensional geometric structure and thus may be extended to other clinical problems of characterizing disease through captured anatomic changes

Detection of H2S, HF and H2 pollutant gases on the surface of penta-PdAs2 monolayer using DFT approach

Abstract In this research, the adsorption of targeted noxious gases like H2S, HF and H2 on penta-PdAs2 monolayer are deeply studied by means of the density functional theory (DFT). After the capturing of three kind of pollutant gases (H2S, HF and H2), it is observed that, the electronic properties are slightly affected from the pristine one. In all cases, the physisorption interaction found with adsorption energy of − 0.49, − 0.39 and − 0.16 eV for H2S, HF and H2 gases, respectively. Which is exposed that H2S gas strongly absorbed on penta-PdAs2 nanosheet. In case of HF (H2) gas adsorbed systems, the obtained charge transfer is + 0.111 e (+ 0.037 e), revealed that the electrons are going to PdAs2 nanosheet from the HF (H2) molecules. Further, under the non-equilibrium Green’s function (NEGF) theory, the IV response and sensitivity of absorbed H2S, HF and H2 have been discussed. The results demonstrate that the H2S molecules on PdAs2 has suitable adsorption strength and explicit charge transfer compared with other targeted molecules. Hence, our novel findings of H2S, HF and H2 targeted gas sensing on penta-PdAs2 nanosheet might provide reference-line to design modern gas sensor device at the nano-scale

Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer

We studied the physical, electronic transport and optical properties of a unique pentagonal PdQ(2) (Q = S, Se) monolayers. The dynamic stability of 2Dwrinkle like-PdQ(2) is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ(2) are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS2 monolayer can withstand up to 16% (18%) strain along x (y) direction with 3.44 GPa (3.43 GPa). While, penta-PdSe2 monolayer can withstand up to 17% (19%) strain along x (y) dirrection with 3.46 GPa (3.40 GPa). It is found that, the penta-PdQ(2) monolayers has the semiconducting behavior with indirect band gap of 0.94 and 1.26 eV for 2D-PdS2 and 2D-PdSe2, respectively. More interestingly, at room temperacture, the hole mobilty (electron mobility) obtained for 2D-PdS2 and PdSe2 are 67.43 (258.06) cm(2) V-1 s(-1) and 1518.81 (442.49) cm(2) V-1 s(-1), respectively. In addition, I-V characteristics of PdSe2 monolayer show strong negative differential conductance (NDC) region near the 3.57 V. The Shockly-Queisser (SQ) effeciency prameters of PdQ(2) monolayers are also explored and the highest SQ efficeinciy obtained for PdS2 is 33.93% at -5% strain and for PdSe2 is 33.94% at -2% strain. The penta-PdQ(2) exhibits high optical absorption intensity in the UV region, up to 4.04 x 10(5) (for PdS2) and 5.28 x 10(5) (for PdSe2), which is suitable for applications in optoelectronic devices. Thus, the ultrathin PdQ(2) monolayers could be potential material for next-generation solar-cell applications and high performance nanodevices

Modern Management of Bleeding, Clotting, and Coagulopathy in Trauma Patients: What Is the Role of Viscoelastic Assays?

Abstract Purpose of Review The purpose of this review is to briefly outline the current state of hemorrhage control and resuscitation in trauma patients with a specific focus on the role viscoelastic assays have in this complex management to include indications for use across all phases of care in the injured patient. Recent Findings Viscoelastic assay use to guide blood-product resuscitation in bleeding trauma patients can reduce mortality by up to 50%. Viscoelastic assays also reduce total blood products transfused, reduce ICU length of stay, and reduce costs. There are a large number of observational and retrospective studies evaluating viscoelastic assay use in the initial trauma resuscitation, but only one randomized control trial. There is a paucity of data evaluating use of viscoelastic assays in the operating room, post-operatively, and during ICU management in trauma patients, rendering their use in these settings extrapolative/speculative based on theory and data from other surgical disciplines and settings. Summary Both hypocoagulable and hypercoagulable states exist in trauma patients, and viscoelastic assays are better at diagnosing both relative to standard coagulation testing and can better indicate what therapy may be most appropriate. Further study is needed, particularly in the operating room and post-operative/ICU settings in trauma patients

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Not AvailableBackground: Semen cryopreservation results in deleterious effects on spermatozoa, including lipid peroxidation and a reduction in the total antioxidant components of seminal plasma. The ultimate outcome of these changes is a reduction in post-thaw semen quality. A mitochondrial derived peptide, humanin, a potent cytoprotective and antioxidant agent was used in the present study. Objective: To evaluate the efficacy of a mitochondrial-derived peptide, humanin to improve the post-thaw quality of buffalo spermatozoa. Materials and methods: A total of 18 ejaculates from three Murrah buffalo bulls (n=6 each) were collected. Each ejaculate was divided into four aliquots. The first aliquot was diluted with standard EYTG dilutor (Group I, control), whereas the other three aliquots were diluted with EYTG supplemented with 2 µM (Group II), 5 µM (Group III) and 10 µM humanin (Group IV), respectively. Semen was evaluated for physico-morphological and functional attributes such as progressive motility, viability, abnormality, acrosome integrity, plasmamembrane integrity of fresh samples, pre-freeze and post-thaw stages. Oxidative stress parameters [lipid peroxidation (LPO) and total antioxidant capacity (TAC)] were also measured at the pre-freeze and post-thaw stages. Results: Humanin supplementation resulted in significantly higher (p < 0.05) post-thaw motility in all treatment groups and, higher (p < 0.05) viability in Groups III and IV in comparison to the control at the post-thaw stage. Spermatozoa with intact acrosome and plasma membrane were higher (p < 0.05) in Groups III and IV as compared to Groups I and II. The LPO levels at the post-thaw stage were found to be lower (p < 0.05) in all treatment groups versus the control group, whereas, higher (p≤0.05) TAC values were recorded in Groups III and IV in comparison to the control and Group II. Conclusion: Humanin supplementation in the extender improved the freezabilty of buffalo spermatozoa.Not Availabl

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Not AvailableBuffalo spermatozoa are vulnerable to cryo-injuries due to inherent deficiency of endogenous antioxidants, high polyunsaturated fatty acids (PUFA) content in plasma membrane and low cholesterol/phospholipid (C/P) ratio. Humanin is a potent cytoprotective agent that protects the cells against oxidative stress and apoptosis. The present study was designed to establish the presence of Humanin in buffalo and effect of Humanin supplementation on freezability of buffalo spermatozoa. Indirect immunofluorescence test revealed presence of Humanin in ejaculated and epididymal spermatozoa, and, elongated spermatids and interstitial space in the testicular tissue section. Humanin levels in seminal plasma were significantly and positively correlated with sperm concentration and individual progressive motility (IPM) in good (n = 22; IPM >70%) and poor (n = 10; IPM <50%) quality ejaculates. For supplementation studies, a total of 24 ejaculates (IPM ≥70%) were collected and each ejaculate was then divided into four aliquots. First aliquot was diluted with egg yolk-tris-glycerol (EYTG) extender without Humanin and served as control group (Group I). Rest three aliquots were diluted with extender containing 2 (Group II), 5 (Group III) and 10 μM Humanin (Group IV), respectively. Semen was cryopreserved using standard protocol and evaluated at pre-freeze for lipid peroxidation (LPO) and post-thaw stages for spermatozoa kinematics, LPO, mitochondrial membrane potential (MMP), capacitation, apoptotic status and DNA integrity. The treatment group that showed best results (5 μM) was compared with control group for in vitro fertility assessment by homologous zona binding assay. The LPO levels were lower (p < 0.05) in 5 and 10 μM Humanin supplemented group. The MMP and DNA integrity were higher (p < 0.05) in 5 μM group than other groups. F-pattern was higher (p < 0.05) and B-pattern was lower (p < 0.05) in 5 and 10 μM Humanin supplemented groups. Lower apoptotic and higher viable spermatozoa (p < 0.05) were observed in 5 μM Humanin group. The mean number of spermatozoa bound to zona pellucida was higher (p < 0.05) in 5 μM Humanin treated group than the control group. The study established the presence of Humanin in buffalo spermatozoa and seminal plasma for very first time and concluded that Humanin supplementation at 5 μM concentration improves the freezability and in vitro fertility of buffalo spermatozoa.Not Availabl

<i>δK</i> Superior to <i>δκ</i>_<i>g</i> with Significant Size Changes.

Simulation of an ideal aorta with pressurization followed by growth. A. ∑K is a topologic invariant and thus remains relatively constant as 〈C1/2〉 increases throughout the simulation. B. δK captures the increasing surface degeneration due to growth. C. δAj does not capture this degeneration, as evidenced by the increasing error with simulation progression. D. When size significantly changes, δκg no longer captures the geometric deformation. E. Surface geometries for selected frames in the simulation, with the undeformed geometry on the right side and the final geometry on the left side. The heatmap coloring indicates Kj the total curvature at the per-partition level.</p

Number of Surface Partitions Imposed by the Inner Scale <i>ℓ</i>.

Data for 302 aortas, including non-pathologic (black circles), pathologic with failed TEVAR (light gray circles), and pathologic with successful TEVAR (dark gray circles) aortas are plotted. The linear scaling can be used to define Aj ∼ ℓ2, which sets the number of partitions k used in the Gauss map calculations. The various linear fits are taken for different definitions of size: maximum aortic diameter (2Rm, red dashed line), mean radius (〈R〉, black solid line), median radius (, black dotted line), and mean inverse linearized aortic Casorati curvature (〈C1/2〉−1, black dashed line) are equivalent. Dimensionally scaled, aortic area (, red dotted line) and volume (V1/3, red solid line) are also linear when plotted against ℓ = 2Rm. In this case, the fits are normalized by the pre-factors obtained from their fitting to the maximum dimeter (Fig 5). The normalized data is shown to demonstrate that k is independent of the specific size measure used to set the inner scale ℓ.</p