Too fast and too furious: thermoanalytical and quantum chemical study of the thermal stability of 4,4'-dinitro-3,3'-diazenofuroxan.

Novel energetic materials (EM) often combine two intrinsically counter trends, , a high energy density and mediocre safety parameters, like thermal stability and sensitivity toward mechanical stimuli. A rational design of promising EMs requires a proper understanding of their thermal stability at both macroscopic and molecular levels. In the present contribution, we studied in detail the thermal stability of 4,4'-dinitro-3,3'-diazenofuroxan (DDF), an ultrahigh-performance energetic material with a reliable experimental detonation velocity being very close to 10 km s.

Overcoming the Challenges of Hyperpolarizing Substrates with Parahydrogen-Induced Polarization in an MRI System.

Hyperpolarization of C nuclei in biomolecules and their administration as imaging agents enables in-vivo monitoring of metabolism. This approach has demonstrated potential for deriving imaging biomarkers for cancer detection, differentiation, and therapy efficacy assessment. The in situ generation of polarized substrates using a permanent addition of parahydrogen to an unsaturated precursor inside the bore of an MRI system used for subsequent imaging circumvents the need for a dedicated external polarizer.

[Therapeutic and diagnostic complex in intestinal failure syndrome in patients with closed abdominal trauma].

Unlabelled: Currently, severe combined abdominal trauma ranks third among all causes of mortality In Russia, second only to cardiovascular and oncologic diseases. In the period from 2019 to 2020 in our country, a slight decrease in traumatism is noted due to a decrease in the number of traffic accidents as the main cause of combined and multiple trauma. The number of abdominal injuries from the total number of injuries In Russian regions ranges from 1.

Analysis of the Antimicrobial Activity of Epigallocatechin-3-Gallate (EGCG).

We studied antimicrobial activity of epigallocatechin-3-gallate (EGCG), a green tea polyphenolic catechin, and its combined use with ceftazidime (CAZ) against bacterial strains of Klebsiella pneumoniae. EGCG exhibited no activity against strains of K. pneumoniae with a different sensitivity to CAZ.

The Larmor frequency shift of a white matter magnetic microstructure model with multiple sources.

Magnetic susceptibility imaging may provide valuable information about chemical composition and microstructural organization of tissue. However, its estimation from the MRI signal phase is particularly difficult as it is sensitive to magnetic tissue properties ranging from the molecular to the macroscopic scale. The MRI Larmor frequency shift measured in white matter (WM) tissue depends on the myelinated axons and other magnetizable sources such as iron-filled ferritin.

Dark triad personality traits are associated with decreased grey matter volumes in 'social brain' structures.

Introduction: Personality traits and the degree of their prominence determine various aspects of social interactions. Some of the most socially relevant traits constitute the Dark Triad - narcissism, psychopathy, and Machiavellianism - associated with antisocial behaviour, disregard for moral norms, and a tendency to manipulation. Sufficient data point at the existence of Dark Triad 'profiles' distinguished by trait prominence.

Metal-Free Reversible Double Cyclization of Cyanuric Diazide to an Asymmetric Bitetrazolate via Cleavage of the Six-Membered Aromatic Ring.

Crystallization of the reaction mixture of 2-amino-4,6-diazido-1,3,5-triazine and excess -butylamine results in the isolation of -butylammonium ,-[1'-(1,5'-bitetrazol)-5-yl]cyanamidate, suggesting a complex decyclization/cyclization rearrangement involving breakage of the six-membered aromatic ring and the formation of two new five-membered azole rings mediated by deprotonation of the precursor by the amine. The addition of -butylamine to 2-amino-4,6-diazido-1,3,5-triazine gives spectroscopic indication of thermodynamically unfavorable reactivity in low-dielectric solvents, and high-level quantum chemical computations also suggest its formation to be unfavorable. A computed interconversion pathway describes the likely reaction mechanism and supports the general thermodynamic unfavorability of the reaction and the requirement for a high-dielectric environment to template formation of the ionic product and its trapping by crystallization.

New Mechanistic Insights into the Primary Thermolysis Reactions of 1,3,4,6-Tetranitrooctahydroimidazo-[4,5-]imidazole (BCHMX) from Predictive Local Coupled Cluster Calculations.

Theoretical studies of the decomposition mechanism of energetic materials quite often scrutinize only the primary thermolysis reactions. However, the secondary reactions are crucial, inter alia, for proper building of the combustion models and understanding the autocatalytic processes. In the present study, we applied predictive DLPNO-CCSD(T) calculations to elucidate the kinetics and decomposition mechanism of a novel promising energetic material, 1,3,4,6-tetranitrooctahydroimidazo [4,5-] imidazole (BCHMX).

Enteral therapy in patients with blunt abdominal trauma.

Objective: To improve the outcomes in ICU patients with blunt abdominal trauma via enteral therapy by saline enteral solution.

Material And Methods: A retrospective and prospective study included 24 patients (18 (75%) men and 6 (25%) women) with blunt abdominal trauma who underwent examination and treatment at the Sklifosovsky Research Institute for Emergency Care. Age of patients ranged from 38 to 81 years (mean 50.

Mesoscopic Assessment of Microstructure in Glioblastomas and Metastases by Merging Advanced Diffusion Imaging with Immunohistopathology.

Background And Purpose: Glioblastomas and metastases are the most common malignant intra-axial brain tumors in adults and can be difficult to distinguish on conventional MR imaging due to similar imaging features. We used advanced diffusion techniques and structural histopathology to distinguish these tumor entities on the basis of microstructural axonal and fibrillar signatures in the contrast-enhancing tumor component.

Materials And Methods: Contrast-enhancing tumor components were analyzed in 22 glioblastomas and 21 brain metastases on 3T MR imaging using DTI-fractional anisotropy, neurite orientation dispersion and density imaging-orientation dispersion, and diffusion microstructural imaging-micro-fractional anisotropy.

Incorporating the effect of white matter microstructure in the estimation of magnetic susceptibility in ex vivo mouse brain.

Purpose: To extend quantitative susceptibility mapping to account for microstructure of white matter (WM) and demonstrate its effect on ex vivo mouse brain at 16.4T.

Theory And Methods: Previous studies have shown that the MRI measured Larmor frequency also depends on local magnetic microstructure at the mesoscopic scale.

The Nature of the Enthalpy-Entropy Compensation and "Exotic" Arrhenius Parameters in the Denaturation Kinetics of Proteins.

Protein unfolding is a ubiquitous process responsible for the loss of protein functionality (denaturation), which, in turn, can be accompanied by the death of cells and organisms. The nature of enthalpy-entropy compensation (EEC) in the kinetics of protein unfolding is a subject of debate. In order to investigate the nature of EEC, the "completely loose" transition state (TS) model has been applied to calculate the Arrhenius parameters for the unfolding of polyglycine dimers as a model process.

Observation of magnetic structural universality and jamming transition with NMR.

Nuclear magnetic resonance (NMR) has been instrumental in deciphering the structure of proteins. Here we show that transverse NMR relaxation, through its time-dependent relaxation rate, is distinctly sensitive to the structure of complex materials or biological tissues at the mesoscopic scale, from micrometers to tens of micrometers. Based on the ideas of universality, we show analytically and numerically that the time-dependent transverse relaxation rate approaches its long-time limit in a power-law fashion, with the dynamical exponent reflecting the universality class of mesoscopic magnetic structure.

Synthesis, Characterization, and Properties of High-Energy Fillers Derived from Nitroisobutylglycerol.

Herein we report a comprehensive laboratory synthesis of a series of energetic azidonitrate derivatives (ANDP, SMX, AMDNNM, NIBTN, NPN, 2-nitro-1,3-dinitro-oxypropane) starting from the readily available nitroisobutylglycerol. This simple protocol allows obtaining the high-energy additives from the available precursor in yields higher than those reported using safe and simple operations not presented in previous works. A detailed characterization of the physical, chemical, and energetic properties including impact sensitivity and thermal behavior of these species was performed for the systematic evaluation and comparison of the corresponding class of energetic compounds.

C Radiofrequency Amplification by Stimulated Emission of Radiation Threshold Sensing of Chemical Reactions.

Conventional nuclear magnetic resonance (NMR) enables detection of chemicals and their transformations by exciting nuclear spin ensembles with a radio-frequency pulse followed by detection of the precessing spins at their characteristic frequencies. The detected frequencies report on chemical reactions in real time and the signal amplitudes scale with concentrations of products and reactants. Here, we employ Radiofrequency Amplification by Stimulated Emission of Radiation (RASER), a quantum phenomenon producing coherent emission of C signals, to detect chemical transformations.

To mask or not to mask? Investigating the impact of accounting for spatial frequency distributions and susceptibility sources on QSM quality.

Purpose: Estimating magnetic susceptibility using MRI depends on inverting a forward relationship between the susceptibility and measured Larmor frequency. However, an often-overlooked constraint in susceptibility fitting is that the Larmor frequency is only measured inside the sample, and after successful background field removal, susceptibility sources should only reside inside the same sample. Here, we test the impact of accounting for these constraints in susceptibility fitting.

A new look at the structure of the neutral Au cluster: hollow filled golden cage.

The geometry of the neutral Au gold cluster was probed by a combination of quantum chemical calculations and far-infrared multiple photon dissociation (FIR-MPD) spectroscopy of a Kr messenger complex. Two low-lying isomers are identified to potentially contribute to the experimental IR spectrum, both being derived from a star-like Au structure upon capping with one extra Au atom either inside (18_1) or outside (18_5) the star. In particular, the present detection of structure 18_1 by DFT computations where a golden cage encapsulates an endohedral Au atom, is intriguing as a stable core-shell isomer has, to our knowledge, never been found before for such small neutral gold clusters.

[Presbyvestibulopathy in clinical practice.].

With increasing life expectancy, there is an increase in the number of patients with symptoms caused by aging of the vestibular system - presbyvestibulopathy. Presbyvestibulopathy is based on degenerative processes in various parts of the vestibular analyzer - from the semicircular canals and otolithic receptors to the conduction tracts and vestibular nuclei. When examining such patients, it is necessary to take into account the multiplicity of damage to sensory systems in the elderly (impaired balance, vision, cognitive functions).

[Questionnaire of the Ryzhikh National Medical Research Centre for Coloproctology is a new tool for assessing chronic pelvic pain and pelvic organ dysfunction].

The article presents the work of a multidisciplinary team of experts from various fields of medicine to optimize the «Questionnaire for assessing chronic pelvic pain and pelvic organ dysfunction (QCPPD) of the Ryzhikh National Medical Research Centre for Coloproctology» for use in clinical practice. The survey of respondents was conducted from June 28 to September 28, 2021. As a result of this survey, by repeatedly making edits and clarifications during communication with respondents, the final version was obtained, which allows assessing the patient's subjective sensations by the nature and localization of pelvic pain, sensitivity disorders and pelvic organ function.

On the noise in "augmented T1-weighted steady state magnetic resonance imaging".

Recently, Ye and colleagues proposed a method for "augmented T1-weighted imaging" (aT W). The key operation is a complex division of gradient-echo (GRE) images obtained with different flip angles. Ye and colleagues provide an equation for the standard deviation of the obtained aT W signal.

Energetic [1,2,5]oxadiazolo [2,3-]pyrimidin-8-ium Perchlorates: Synthesis and Characterization.

A convenient method to access the above perchlorates has been developed, based on the cyclocondensation of 3-aminofurazans with 1,3-diketones in the presence of HClO. All compounds were fully characterized by multinuclear NMR spectroscopy and X-ray crystal structure determinations. Initial safety testing (impact and friction sensitivity) and thermal stability measurements (DSC/DTA) were also carried out.

Parahydrogen-Induced Carbon-13 Radiofrequency Amplification by Stimulated Emission of Radiation.

The feasibility of Carbon-13 Radiofrequency (RF) Amplification by Stimulated Emission of Radiation (C-13 RASER) is demonstrated on a bolus of liquid hyperpolarized ethyl [1- C]acetate. Hyperpolarized ethyl [1- C]acetate was prepared via pairwise addition of parahydrogen to vinyl [1- C]acetate and polarization transfer from nascent parahydrogen-derived protons to the carbon-13 nucleus via magnetic field cycling yielding C-13 nuclear spin polarization of approximately 6 %. RASER signals were detected from samples with concentration ranging from 0.

Larmor frequency shift from magnetized cylinders with arbitrary orientation distribution.

The magnetic susceptibility of tissue can provide valuable information about its chemical composition and microstructural organization. However, the relation between the magnetic microstructure and the measurable Larmor frequency shift is understood only for a few idealized cases. Here we analyze the microstructure formed by magnetized, NMR-invisible infinite cylinders suspended in an NMR-reporting fluid.