Evidence of vacancy ordered structures in PuO2-x and AmO2-x from first-principles calculations.

A combination of first-principles calculations and cluster expansion method is used to study ordering of oxygen vacancies in PuO2-x and AmO2-x. Vacancy ordered stable/metastable structures of composition Pu8O15 (PuO1.875), Pu6O11 (PuO1.833), Pu8O14 (PuO1.75) and Am10O19 (AmO1.90), Am8O15 (AmO1.875), Am10O18 (AmO1.80), Am8O13 (AmO1.625) are identified in PuO2-x and AmO2-x, respectively, from cluster expansion calculations. A comparison of formation enthalpies of vacancy ordered and vacancy disordered structures shows that Am8O15 (AmO1.875) and Am8O13 (AmO1.625) are more stable by 52 and 55 meV per atom, respectively, compared to their disordered counterparts. Similarly, vacancy ordered Pu8O15 (PuO1.875) and Pu8O14 (PuO1.75) structures are more stable compared to the disordered structures by 10 and 8 meV per atom, respectively. In contrast, the disordered PuO1.625 structure is more stable compared to the cluster expansion generated structures. The vacancy ordered structures are mechanically stable and their bulk modulus, Young's modulus, shear modulus and Poisson's ratio are reported.

Probing site-selective doping and charge compensating defects in KMgF3: insights from a hybrid DFT study.

Design of optoelectronic materials with tunable properties using activators and defect clusters has become one of the prime interests of current research. In this study, detailed Density Functional Theory based calculations have been presented to investigate the geometries and electronic structures of various possible defect clusters using Eu-KMgF3 as a probe which has numerous technological and industrial applications. Using a more reliable hybrid density functional, we have calculated defect formation energies and thermodynamic transition levels to get knowledge about the site selectivity of Eu. It has been observed that the electronic structure of Eu-KMgF3 is not only dependent on the site of doping but also on the oxidation state of Eu (2+/3+). The present study also investigates the relative stability of different kinds of defects and defect clusters under various synthetic growth conditions. The ultimate aim is to find out the microscopic origin of the fundamental optical properties of Eu-KMgF3 and provide an unambiguous explanation of available experimental results. Thus, it has been revealed that doping with Eu results in the spontaneous formation of intrinsic defects, which contribute to the observed optical behaviour. We have also extended our study to investigate the role of codoping with Li in determining the geometry and electronic structure of Eu-KMgF3 aiming to explain its impact on the optical properties. Thus, a complete presentation of the influence of the activator in the absence and presence of lattice defects on the optical properties of KMgF3 has been accomplished in the current study. We strongly believe that the present study will be helpful in designing tunable phosphor materials by a defect-controlled synthesis strategy.

Starch bio-based composite active edible film functionalized with Carum carvi L. essential oil: antimicrobial, rheological, physic-mechanical and optical attributes.

In the present study, the antimicrobial, rheological, mechanical, barrier and optical properties of Carrageenan and Manihot esculenta (composite) starch biobased edible film incorporated with caraway (Carum carvi L.) essential oil (EO) were investigated. The Minimum Inhibitory Concentration (MIC) of caraway oil against B. cereus, E. coli, P. aeruginosa and S. aureus were found to be 0.6, 1.4, 1.4 and 0.8% respectively. The Gas Chromatography- Mass Spectroscopy (GC-MS) of caraway EO expressed a distinct chromatogram peak for phenolic compounds. Rheological results of Film-Forming Solution (FFS) revealed solid-like viscoelastic behavior. Incorporation of caraway EO in the film caused significant (P < 0.05) increase in moisture, moisture absorption, bio-degradability in terms of film solubility, L value, total color difference (ΔE), haziness and transparency value, however, significantly (P < 0.05) decreased tensile strength and whiteness index were observed. The zone of inhibition of caraway EO incorporated films against all test bacteria were highly significant (P < 0.01) than control whereas antibacterial activity was found more towards gram-positive bacteria than gram-negative bacteria. No significant (P>0.05) changes in thickness, density, water activity, swelling, elongation at break, water vapor transmission rate, a and b value were observed with increasing caraway EO concentration. These results with some good rheological, physic-mechanical, antimicrobial and optical characteristics suggest the application of such active film into a variety of foods with improved food safety and quality. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13197-021-05028-1.

Associations of longitudinal D-Dimer and Factor II on early trauma survival risk.

BACKGROUND: Trauma-induced coagulopathy (TIC) is a disorder that occurs in one-third of severely injured trauma patients, manifesting as increased bleeding and a 4X risk of mortality. Understanding the mechanisms driving TIC, clinical risk factors are essential to mitigating this coagulopathic bleeding and is therefore essential for saving lives. In this retrospective, single hospital study of 891 trauma patients, we investigate and quantify how two prominently described phenotypes of TIC, consumptive coagulopathy and hyperfibrinolysis, affect survival odds in the first 25 h, when deaths from TIC are most prevalent. METHODS: We employ a joint survival model to estimate the longitudinal trajectories of the protein Factor II (% activity) and the log of the protein fragment D-Dimer ([Formula: see text]g/ml), representative biomarkers of consumptive coagulopathy and hyperfibrinolysis respectively, and tie them together with patient outcomes. Joint models have recently gained popularity in medical studies due to the necessity to simultaneously track continuously measured biomarkers as a disease evolves, as well as to associate them with patient outcomes. In this work, we estimate and analyze our joint model using Bayesian methods to obtain uncertainties and distributions over associations and trajectories. RESULTS: We find that a unit increase in log D-Dimer increases the risk of mortality by 2.22 [1.57, 3.28] fold while a unit increase in Factor II only marginally decreases the risk of mortality by 0.94 [0.91,0.96] fold. This suggests that, while managing consumptive coagulopathy and hyperfibrinolysis both seem to affect survival odds, the effect of hyperfibrinolysis is much greater and more sensitive. Furthermore, we find that the longitudinal trajectories, controlling for many fixed covariates, trend differently for different patients. Thus, a more personalized approach is necessary when considering treatment and risk prediction under these phenotypes. CONCLUSION: This study reinforces the finding that hyperfibrinolysis is linked with poor patient outcomes regardless of factor consumption levels. Furthermore, it quantifies the degree to which measured D-Dimer levels correlate with increased risk. The single hospital, retrospective nature can be understood to specify the results to this particular hospital's patients and protocol in treating trauma patients. Expanding to a multi-hospital setting would result in better estimates about the underlying nature of consumptive coagulopathy and hyperfibrinolysis with survival, regardless of protocol. Individual trajectories obtained with these estimates can be used to provide personalized dynamic risk prediction when making decisions regarding management of blood factors.

Prophylactic Bronchial Stump Support With Intrathoracic Muscle Flap Transposition.

BACKGROUND: Bronchopleural fistula (BPF) is a dreaded complication of pulmonary resection. For high-risk patients, bronchial stump coverage with vascularized tissue has been recommended. The goal of this study was to report our experience with intrathoracic muscle transposition for bronchial stump coverage. METHODS: A retrospective review of all patients who underwent intrathoracic muscle flap transposition as a prophylactic measure at our institution between 1990 and 2010 was conducted. Demographics, surgical characteristics, and complication rates were abstracted and analyzed. RESULTS: A total of 160 patients were identified. The most common lung resections performed were pneumonectomy (n = 69, 43%) and lobectomy (n = 60, 38%). A total of 168 flaps were used where serratus anterior was the most common flap (n = 136, 81%), followed by intercostal (n = 14, 8%), and latissimus dorsi (n = 12, 7%). Ten patients (6%) developed BPF, and empyema occurred in 13 patients (8%). Median survival was 20 months, and operative mortality occurred in 7 patients (4%). CONCLUSIONS: Reinforcement of the bronchial closure with vascularized muscle is a viable option for potentially decreasing the incidence of BPF in high-risk patients. Further randomized studies are needed to determine the efficacy of this technique for BPF prevention.

Structural, thermodynamic, electronic and elastic properties of Th1-xUxO2 and Th1-xPuxO2 mixed oxides.

The structural, thermodynamic, electronic, and elastic properties of Th1-xUxO2 and Th1-xPuxO2 mixed oxides (MOX) have been calculated with Hubbard corrected density functional theory (DFT+U) to account for the strong 5f electron correlations. The ideal solid solution is approximated by special quasi-random structures and the U-ramping method is used to account for the presence of metastable states in the self-consistent field solution of the DFT+U approach. The mixing enthalpy (ΔHmix) is positive throughout the composition range of the Th1-xUxO2 MOX, consistent with a simple miscibility gap (at low temperature) phase diagram. The behavior of the Th1-xPuxO2 MOX is more complex, where ΔHmix is positive in the ThO2-rich region and negative in the PuO2-rich region. Electronic structure analysis shows that substitution of Th by U/Pu in ThO2 leads to a reduction of the average Th-O bond lengths, causing distortion in the crystal structure. The distortion in the crystal structure results in an increase in the conduction bandwidth and a reduction of the band-gap in the MOX. Good agreement of our DFT+U calculated elastic properties of ThO2, UO2 and PuO2 compounds with experiments leads to convincing prediction of these properties for Th1-xUxO2 and Th1-xPuxO2 MOX.

Dysregulated mitogen-activated protein kinase pathway mediated cell cycle disruption in sporadic parathyroid tumors.

OBJECTIVES: The study was designed to evaluate expression profiling of mitogen-activated protein kinase (MAPK) signalling pathway genes in sporadic parathyroid adenoma. METHODS: Expression of MAPK signalling pathway genes including activated transcription factors and cell cycle regulatory genes was analysed by real-time PCR- based array in parathyroid adenoma (N = 20) and normal parathyroid tissue (N = 4). RESULTS: MAPK signalling pathway as studied by PCR array revealed that a total of 22 genes were differentially expressed (≥ twofold change, p ≤ 0.05) in parathyroid adenoma. Up-regulated genes were ARAF, MAPK12, CREBBP, MYC, HSPB1, HRAS, CDK4, CCND1, and E2F1, and down-regulated genes were MAP4K1, DLK1, MAP3K4, MAPK10, MAPK8, ATF2, SMAD4, MEF2C, LAMTOR3, FOS, CDKN2A CDKN2B, and RB1. The present study revealed that ERK1/2 signalling pathway with up-regulation of HRAS, ARAF, and MEK1 genes and up-regulation of positive regulators of cell cycle (CCND1, CDK4, and E2F1) and down-regulation negative regulators of cell cycle (CDKN2A, CDKN2B, and RB1) made highly dysregulated MAPK signalling pathway in parathyroid adenoma. Expression of CDK4 was positively associated with plasma PTH level (r = 0.60, p = 0.04) and tumor weight (r = 0.80, p = 0.02) of the adenoma patients, respectively. Expression of CDKN2A was correlated negatively with PTH level (r = - 0.52, p = 0.04) of the adenoma patients. CONCLUSION: The current study revealed that ERK pathway and associated cell cycle regulator genes are dysregulated in sporadic parathyroid adenoma.

First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides.

The formation energies (ΔHf) of fluorite PuO2, α-Pu2O3 and sub-oxides PuO2-x (0.0 < x < 0.5) are determined from atomic scale simulations based on density functional theory (DFT) employing the generalised gradient approximation (GGA) corrected with an effective Hubbard parameter (Ueff). The variation of structural and electronic properties of PuO2 and α-Pu2O3 is determined while ramping up Ueff from 0 eV to 5 eV (Ueff-ramping method) to treat the presence of metastable magnetic states and to determine the most suitable Ueff value matching the experiments. The GGA+U calculated lattice parameter variation as a function of stoichiometry (a(x)) for PuO2-x shows a positive volume of relaxation and an almost linear variation presented by the relation a(x) = a0- 0.522738x, where a0 is the equilibrium lattice parameter of PuO2. The GGA+U calculated ΔHf values of PuO2-x lie above the tie line connecting the ΔHf of PuO2 and Pu2O3, and with decreasing O/Pu ratio, the stability of the sub-oxides increases. The crystal and electronic structure analysis of the oxygen vacancy in PuO2 shows outward anisotropic relaxation of four Pu atoms around the vacancy site. The electronic charges within the Wigner-Seitz sphere around these Pu atoms show an overall gain of only (0.12-0.22)e per Pu atom, signifying an incomplete localization of charges. Finally, the GGA+U calculated single crystal elastic constant values decrease continuously with decreasing O/Pu ratio from 2.0 to 1.5. The rate of decrease of the average C11 is almost 11-15 times higher compared to the rate of decrease of C12 and C44.

Quantitative proteomics analysis of sporadic parathyroid adenoma tissue samples.

OBJECTIVE: Molecular pathogenesis of parathyroid tumors is incompletely understood. Identification of novel molecules and understanding their role in parathyroid tumorigenesis by proteomics approach would be informative with potential clinical implications. METHOD: Adenomatous (n = 5) and normal (n = 2) parathyroid tissue lysates were analyzed for protein profile by LC-MS/MS method and the proteins were classified using bioinformatics tools such as PANTHER and toppfun functional enrichment tool. Identified proteins were further validated by western blotting and qRT-PCR (n = 20). RESULT: Comparative proteomics analysis revealed that a total of 206 proteins (74 upregulated and 132 downregulated) were differentially expressed (≥ twofold change) in adenomas. Bioinformatics analysis revealed that 48 proteins were associated with plasma membrane, 49 with macromolecular complex, 39 were cytoplasm, 38 were organelle related, 21 were cell junction and 10 were extracellular proteins. These proteins belonged to a diverse protein family such as enzymes, transcription factors, cell signalling, cell adhesion, cytoskeleton proteins, receptors, and calcium-binding proteins. The major biological processes predicted for the proteins were a cellular, metabolic and developmental process, cellular localization, and biological regulation. The differentially expressed proteins were found to be associated with MAPK, phospholipase C (PLC) and phosphatidylinositol (PI) signalling pathways, and with chromatin organization. Western blot and qRT-PCR analysis of three proteins (DNAJC2, ACO2, and PRDX2) validated the LC-MS/MS findings. CONCLUSION: This exploratory study demonstrates the feasibility of proteomics approach in finding the dysregulated proteins in benign parathyroid adenomas, and our preliminary results suggest that MAPK, PLC and PI signalling pathways and chromatin organization are involved in parathyroid tumorigenesis.

Flap Reconstruction of Gastrointestinal-to-Genitourinary Fistulas: A 20-Year Experience.

BACKGROUND: Gastrointestinal-to-genitourinary fistulas may occur secondary to obstetric complications, radiation therapy, cancer without radiation, inflammatory bowel disease, or previous surgery. Flap reconstruction is useful for complex cases refractory to standard techniques, separating the fistula tracts to aid healing. The purpose of this study was to investigate outcomes and risk factors for complications in flap reconstruction of fistulas from several different etiologies performed over a 20-year period. METHODS: All patients who underwent flap reconstruction between January 1995 and December 2014 were reviewed. Patient demographics, prior treatment failures, surgical indications, and comorbidities were obtained. Operative and postoperative data were collected, including flap type, length of stay, early and late complications, recurrences, and follow-up time. Operative success was defined as definitive treatment of the fistula without recurrence within 6 months. RESULTS: There were 59 patients who underwent 66 reconstructions. The overall complication rate was 59.1%. Complications included infection (21%), dehiscence (17%), and partial flap loss (1.5%). Operative success rate was 51.5%. Smoking history (p = 0.021) and body mass index (BMI) > 35 (p = 0.003) were significantly associated with increased likelihood of postoperative complications following flap reconstruction in these patients. Additionally, fistulas due to cancer resections had a higher likelihood of postoperative complications compared with fistulas due to bowel disease or obstetric complications (p = 0.04). CONCLUSION: Flap reconstruction can be successfully used for complex or refractory gastrointestinal-to-genitourinary fistulas. However, considerable complication and recurrence rates were found in this population. Patients with a BMI > 35 and a history of smoking were at greatest risk in this cohort of experiencing postoperative complications.

Agent-based re-engineering of ErbB signaling: a modeling pipeline for integrative systems biology.

Motivation: Experiments in systems biology are generally supported by a computational model which quantitatively estimates the parameters of the system by finding the best fit to the experiment. Mathematical models have proved to be successful in reverse engineering the system. The data generated is interpreted to understand the dynamics of the underlying phenomena. The question we have sought to answer is that - is it possible to use an agent-based approach to re-engineer a biological process, making use of the available knowledge from experimental and modelling efforts? Can the bottom-up approach benefit from the top-down exercise so as to create an integrated modelling formalism for systems biology? We propose a modelling pipeline that learns from the data given by reverse engineering, and uses it for re-engineering the system, to carry out in-silico experiments. Results: A mathematical model that quantitatively predicts co-expression of EGFR-HER2 receptors in activation and trafficking has been taken for this study. The pipeline architecture takes cues from the population model that gives the rates of biochemical reactions, to formulate knowledge-based rules for the particle model. Agent-based simulations using these rules, support the existing facts on EGFR-HER2 dynamics. We conclude that, re-engineering models, built using the results of reverse engineering, opens up the possibility of harnessing the power pack of data which now lies scattered in literature. Virtual experiments could then become more realistic when empowered with the findings of empirical cell biology and modelling studies. Availability and Implementation: Implemented on the Agent Modelling Framework developed in-house. C ++ code templates available in Supplementary material . Contact: liz.csir@gmail.com. Supplementary information: Supplementary data are available at Bioinformatics online.

A computational study of high pressure polymorphic transformations in monazite-type LaPO4.

Polymorphic transformations in LaPO4 are investigated as a function of pressure using density functional theory (DFT) based calculations under the generalized gradient approximation. The monazite-type (P21/n) → barite-type (Pbnm) structural transformation is identified at 16.2 GPa and experimentally, no transformation is observed near this pressure. A discontinuity in the pressure-volume relation (of 4.16% volume discontinuity compared to the monazite structure at the same pressure) and unit-cell dimensions is observed around 28 GPa, which matches well with the previous experimental results. The pressure of discontinuity matches the DFT calculated monazite-type (P21/n) → post barite-type (P212121) structural transformation pressure. The equation of state, single crystal elastic constants and phonon dispersion curves of the different polymorphs as a function of pressure are determined. Both the barite-type (Pbnm) and post barite-type (P212121) structures are mechanically and dynamically stable at 27 GPa indicating that the monazite-type (P21/n) → barite-type (Pbnm) phase transformation may be hindered by a kinetic barrier. The phase transformation in monazite-type LaPO4 is driven by a softening of the C25 single crystal elastic constant. Moreover, a small displacement and tilting of PO4 tetrahedra as a function of pressure leads to a change in the La chemical environment and creates space for the construction of LaO12 polyhedra from LaO9 due to a phase transformation.

Phase stability, electronic structures and elastic properties of (U,Np)O2 and (Th,Np)O2 mixed oxides.

Mixing enthalpies (ΔHmix) of U1-xNpxO2 and Th1-xNpxO2 solid solutions are derived from atomic scale simulations based on density functional theory (DFT) employing the generalised gradient approximation corrected with an effective Hubbard parameter (Ueff). The variation of structural and electronic properties of UO2 and NpO2 with collinear ferromagnetic (FM), collinear anti-ferromagnetic (AFM) and non-collinear anti-ferromagnetic arrangements of the uranium and neptunium magnetic moments are investigated while ramping up Ueff from 0 eV to 4 eV (the Ueff-ramping method). A combination of the Ueff-ramping method to treat the presence of metastable magnetic states and special-quasirandom structures (SQS) for the random distribution of Np atoms in UO2 and ThO2 is employed to calculate ΔHmix of U1-xNpxO2 and Th1-xNpxO2 mixed oxides (MOX). The effect of collinear FM and AFM ordering is also considered in determining the ΔHmix. The calculated ΔHmix of Th1-xNpxO2 MOX were positive compared to the end members and nearly symmetric around x = 0.5 and ΔHmix of the AFM configuration were higher compared to the FM configuration maximum by 0.19 kJ mol-1. The ΔHmix of U1-xNpxO2 MOX were negative up to U0.50Np0.50O2 with a maximum value of -1.21 kJ mol-1 for U0.4375Np0.5625O2 whereas Np-rich (U,Np)O2 MOX compositions exhibited ΔHmix close to zero. Values of ΔHmix for (Th,Np)O2 are consistent with a simple miscibility-gap phase diagram while those for (U,Np)O2 suggest more complex behaviour. Nevertheless, lattice parameter variation with composition still follows a Vegard's law relationship. Finally, single crystal elastic constants of pure oxides and MOX are reported. The linear-elasticity models describe the mixing energies to within an accuracy of approximately 1 kJ mol-1 for the U1-xNpxO2 and Th1-xNpxO2 MOX systems.

[Current strategies in the treatment of ventricular tachycardia by catheter ablation : A review]. / Aktuelles Management der Therapie ventrikulärer Tachykardien durch Katheterablation : Eine Übersicht.

The treatment of ventricular tachycardia has recently undergone relevant changes as certain interventional treatment options, such as radiofrequency catheter ablation, have gained in importance. Numerous current publications have demonstrated the advantages of catheter ablation compared to conventional therapy with antiarrhythmic drugs in terms of effectiveness and morbidity. Improving the ablation technique and identifying those patient collectives who are most likely to benefit from ablation are still the objectives of current research. The treatment of ventricular tachycardia in the setting of different cardiac and non-cardiac conditions can be challenging and requires understanding of the current procedures and the recommendations for catheter ablation of ventricular tachycardia. This review succinctly summarizes the current research in this evolving field of interventional cardiology.

Excess of exercise increases the risk of atrial fibrillation.

An interesting and still not well-understood example for old medical wisdom "Sola dosis facit venenum" is the increased prevalence of atrial fibrillation (AF) in athletes. Numerous studies have shown a fourfold to eightfold increased risk of AF in athletes compared to the normal population. Analysis of the existing data suggests a dose-dependent effect of exercise. Moderate exercise seems to have a protective effect and decreases the risk of AF, whereas excessive exercise seems to increase the risk of AF. The described cases illustrate clinical manifestations within the spectrum of AF in elderly athletes, that is, exercise-induced AF, vagal AF, chronic AF, and atrial flutter. As the arrhythmia worsened quality of life and exercise capacity in all patients, recovery of sinus rhythm was desired in all described cases. As the atrial disease was advanced on different levels, different treatment regimes were applied. Lifestyle modification and temporary anti-arrhythmic drug therapy could stabilize sinus rhythm in one patient, whereas others needed radiofrequency ablation to achieve a stable sinus rhythm. The patient with the most advanced atrial disease necessitated anti-arrhythmic drug therapy and another left atrial ablation. All described patients remained in sinus rhythm during the long-term follow-up.

Quantification of phenolics in Syzygium cumini seed and their modulatory role on tertiary butyl-hydrogen peroxide-induced oxidative stress in H9c2 cell lines and key enzymes in cardioprotection.

The study quantified the major phenolics in different fractions of Syzygium cumini seeds and evaluated their cardioprotective efficacy. Gallic acid, ellagic acid, cinnamic acid, quercetin, syringic acid and ferulic acid were the major polyphenols present in different fractions of Syzygium cumini seeds. The cardioprotective effect of Syzygium cumini seed fractions in modulating angiotensin converting enzyme (ACE), HMG-CoA reductase, LDL oxidation and tertiary butyl hydrogen peroxide (TBHP) induced oxidative stress in H9c2 cardiac cell lines were investigated. Syzygium cumini effectively attenuated the cellular oxidative stress in H9c2 cardiomyoblasts. These fractions possessed inhibitory potential against ACE, HMG-CoA reductase and LDL oxidation. Molecular docking studies of the predominant polyphenols with ACE and HMG-CoA proteins revealed the binding interactions of these compounds, thus confirming their modulation of activity. The present study demonstrated the cardioprotective efficacy of Syzygium cumini seed fractions which can be attributed to the presence of phenolic acids and flavonoids.

A computational study on the superionic behaviour of ThO2.

This study reports the density functional theory (DFT) and classical molecular dynamics (MD) study of the lattice dynamical, mechanical and anionic transport behaviours of ThO2 in the superionic state. DFT calculations of phonon frequencies were performed at different levels of approximation as a function of isotropic dilation (ε) in the lattice parameter. With the expansion of the lattice parameter, there is a softening of B1u and Eu phonon modes at the X symmetry point of the Brillouin zone. As a result of the nonlinear decrease at the X point, the B1u and Eu phonon modes cross each other at ε = 0.03, which is associated with a sharp increase in the narrow peak of the phonon density of states, signifying a higher occupation and hence a higher coupling of these modes at high temperatures. The mode crossing also indicates anionic conductivity in the 〈001〉 direction leading to occupation of interstitial sites. Moreover, MD and nudged elastic band calculated diffusion barriers indicate that 〈001〉 is the easy direction for anion migration in the normal and superionic states. With a further increase in the lattice parameter, the B1u mode continues to soften and becomes imaginary at a strain (ε) of 0.036 corresponding to a temperature of 3430 K. The calculated temperature variation of single crystal elastic constants shows that the fluorite phase of ThO2 remains elastically stable up to the superionic regime, though the B1u phonon mode is imaginary in that state. This leads to anionic disorder at elevated temperatures. Tracking of anion positions in the superionic state as a function of time in MD simulations suggests a hopping model in which the oxygen ions migrate from one tetrahedral site to another via octahedral interstitial sites.

Intraoperative and Postoperative Management of Incidental Durotomies During Open Degenerative Lumbar Spine Surgery: A Systematic Review.

SUMMARY OF BACKGROUND DATA: Incidental durotomy is a common intraoperative complication of lumbar spine surgery. Intra and postoperative protocols in the management of this common complication vary considerably, with no consensus in the literature. OBJECTIVE: To systematically review (1) lumbar dural repair techniques for open degenerative procedures; (2) review described postoperative protocols after lumbar dural repairs. STUDY DESIGN: Systematic review. MATERIALS AND METHODS: A systematic review of the literature was performed for all articles published from inception until September 2022 using Pubmed, EMBASE, Medline, and Cochrane databases to identify articles assessing the management of durotomy in open surgery for degenerative diseases of the lumbar spine. Two independent reviewers assessed the articles for inclusion criteria, and disagreements were resolved by consensus. Outcomes included persistent leaks, return to the operating room, recurrent symptoms, medical complications, or patient satisfaction. RESULTS: A total of 10,227 articles were initially screened. After inclusion criteria were applied, 9 studies were included (n=1270 patients) for final review. Repair techniques included; no primary repair, suture repair in running or interrupted manner with or without adjunctive sealants, sealants alone, or patch repair with muscle, fat, epidural blood patch, or synthetic graft. Postoperative protocols included the placement of a subfascial drain with varying durations of bed rest. Notable findings included no benefit of prolonged bedrest compared with early ambulation ( P =0.4), reduced cerebrospinal fluid leakage with fat graft compared with muscle grafts ( P <0.001), and decreased rates of revision surgery in studies that used subfascial drains (1.7%-2.2% vs 4.34%-6.66%). CONCLUSIONS: Significant variability in intraoperative durotomy repair techniques and postoperative protocols exists. Primary repair with fat graft augmentation seems to have the highest success rate. Postoperatively, the use of a subfascial drain with early ambulation reduces the risk of pseudomenignocele formation, medical complications, and return to the operating room. Further research should focus on prospective studies with the goal to standardize repair techniques and postoperative protocols.

The case for neuregulin-1 as a clinical treatment for stroke.

Ischemic stroke is the leading cause of serious long-term disability and the 5th leading cause of death in the United States. Revascularization of the occluded cerebral artery, either by thrombolysis or endovascular thrombectomy, is the only effective, clinically-approved stroke therapy. Several potentially neuroprotective agents, including glutamate antagonists, anti-inflammatory compounds and free radical scavenging agents were shown to be effective neuroprotectants in preclinical animal models of brain ischemia. However, these compounds did not demonstrate efficacy in clinical trials with human patients following stroke. Proposed reasons for the translational failure include an insufficient understanding on the cellular and molecular pathophysiology of ischemic stroke, lack of alignment between preclinical and clinical studies and inappropriate design of clinical trials based on the preclinical findings. Therefore, novel neuroprotective treatments must be developed based on a clearer understanding of the complex spatiotemporal mechanisms of ischemic stroke and with proper clinical trial design based on the preclinical findings from specific animal models of stroke. We and others have demonstrated the clinical potential for neuregulin-1 (NRG-1) in preclinical stroke studies. NRG-1 significantly reduced ischemia-induced neuronal death, neuroinflammation and oxidative stress in rodent stroke models with a therapeutic window of >13 h. Clinically, NRG-1 was shown to be safe in human patients and improved cardiac function in multisite phase II studies for heart failure. This review summarizes previous stroke clinical candidates and provides evidence that NRG-1 represents a novel, safe, neuroprotective strategy that has potential therapeutic value in treating individuals after acute ischemic stroke.

Frailty Indices Outperform Historic Risk Proxies as Predictors of Postabdominoplasty Complications: An Analysis of a National Database.

BACKGROUND: Although age, body mass index (BMI), and major comorbidities were historically used as predictors of surgical risk, recent literature supports patient frailty as a more accurate predictor. Database studies and chart reviews support the modified Charlson Comorbidity Index (mCCI) and the Modified Five-Item Frailty Index (mFI-5) as predictors of postsurgical complications in plastic surgery. The authors hypothesized that the mFI-5 and mCCI are more predictive of abdominoplasty complications than historic risk proxies. METHODS: A retrospective review of the American College of Surgeons National Surgical Quality Improvement Program database was performed for abdominoplasty patients from 2013 to 2019. Demographics, comorbidities, and complications were gathered. The mFI-5 and mCCI scores were calculated per patient. Age, BMI, major comorbidities, American Society of Anesthesiologists class, mFI-5 score, and mCCI score were compared as predictors of all-cause 30-day complications, 30-day surgical-site complications, length of stay, and aggregate Clavien-Dindo complication severity score. RESULTS: Of 421 patients, the strongest predictors for all-cause complications and complication severity were mCCI score greater than or equal to 3 and mFI-5 score greater than or equal to 2. The mFI-5 score was the strongest predictor of unplanned reoperation. Length of stay was best predicted by age greater than or equal to 65. The only predictor of surgical-site complications was BMI greater than or equal to 30.0 kg/m 2 . Smoking was predictive of complication severity, but not any other outcome. CONCLUSIONS: The mFI-5 and mCCI are stronger outcome predictors than historically used factors, which showed little predictive value in this cohort. Although the mCCI is a stronger predictor than the mFI-5, the mFI-5 is easily calculated during an initial consultation. Surgeons can apply these tools to aid in risk stratification for abdominoplasty. CLINICAL QUESTION/LEVEL OF EVIDENCE: Risk, III.