Threshold-like Complexation of Conjugated Polymers with Small Molecule Acceptors in Solution within the Neighbor-Effect Model

In some donor-acceptor blends based on conjugated polymers, a pronounced charge-transfer complex (CTC) forms in the electronic ground state. In contrast to small-molecule donor-acceptor blends, the CTC concentration in polymer: acceptor solution can increase with the acceptor content in a threshold-like way. This threshold-like behavior was earlier attributed to the neighbor effect (NE) in the polymer complexation, i.e., next CTCs are preferentially formed near the existing ones; however, the NE origin is unknown. To address the factors affecting the NE, we record the optical absorption data for blends of the most studied conjugated polymers, poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV) and poly(3-hexylthiophene) (P3HT), with electron acceptors of fluorene series, 1,8-dinitro-9,10-antraquinone (DNAQ), and 7,7,8,8-tetracyanoquinodimethane (TCNQ) in different solvents, and then analyze the data within the NE model. We have found that the NE depends on the polymer and acceptor molecular skeletons and solvent, while it does not depend on the acceptor electron affinity and polymer concentration. We conclude that the NE operates within a single macromolecule and stems from planarization of the polymer chain involved in the CTC with an acceptor molecule; as a result, the probability of further complexation with the next acceptor molecules at the adjacent repeat units increases. The steric and electronic microscopic mechanisms of NE are discussed

Trends in the innovative development of smart cities

The article studies examples of the use of innovative technologies in the field of “Smart City”, which is a key factor contributing to the implementation of the concept of “Smart City”. The paper presents various approaches to the implementation of information technologies, analyses case studies on the management of smart cities of the world, which justify the change in the approach from isolated vertical management to integrated holistic management. The study also analyses various examples of the use of innovative technologies and approaches in the context of “Smart City”, identifies the trends in their development. At the end, the authors carried out the analysis of the domestic experience of applying the concept of “Smart City” and the results achieved

Myectomy versus alcohol septal ablation in patients with hypertrophic obstructive cardiomyopathy

OBJECTIVES: There is very little evidence comparing the safety and efficacy of alcohol septal ablation versus septal myectomy for a septal reduction in patients with hypertrophic obstructive cardiomyopathy. This study aimed to compare the immediate and long-term outcomes of these procedures. METHODS: Following propensity score matching, we retrospectively analysed outcomes in 105 patients who underwent myectomy and 105 who underwent septal ablation between 2011 and 2017 at 2 reference centres. RESULTS: The mean age was 51.9 ± 14.3 and 52.2 ± 14.3 years in the myectomy and ablation groups, respectively (P = 0.855), and postoperative left ventricular outflow tract gradients were 13 (10-19) mmHg vs 16 (12-26) mmHg; P = 0.025. The 1-year prevalence of the New York Heart Association class III-IV was higher in the ablation group (none vs 6.4%; P = 0.041). The 5-year overall survival rate [96.8% (86.3-99.3) after myectomy and 93.5% (85.9-97.1) after ablation; P = 0.103] and cumulative incidence of sudden cardiac death [0% and 1.9% (0.5-7.5), respectively P = 0.797] did not differ between the groups. The cumulative reoperation rate within 5 years was lower after myectomy than after ablation [2.0% (0.5-7.6) vs 14.6% (8.6-24.1); P = 0.003]. Ablation was associated with a higher reoperation risk (subdistributional hazard ratio = 5.9; 95% confidence interval 1.3-26.3, P = 0.020). At follow-up, left ventricular outflow tract gradient [16 (11-20) vs 23 (15-59) mmHg; P < 0.001] and prevalence of 2+ mitral regurgitation (1.1% vs 10.6%; P = 0.016) were lower after myectomy than after ablation. CONCLUSIONS: Both procedures improved functional capacity; however, myectomy better-resolved classes III-IV of heart failure. Septal ablation was associated with higher reoperation rates. Myectomy demonstrated benefits in gradient relief and mitral regurgitation elimination. The results suggest that decreasing rates of myectomy procedures need to be investigated and reconsidered. © The Author(s) 2020. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved

Frequency dependence of magnetothermal properties for magnetic fluid and magnetically functionalized implants

Heating of the magnetic nanoparticles in AC magnetic field is the effect promising for application in medicine. The mechanisms of heating in AC-magnetic field implies nontrivial dependence of the power dissipated by magnetic nanoparticles on frequency. With the use of a reconfigurable experimental setup, this frequency-dependent magnetic heating was measured on two characteristic examples: the magnetite nanoparticles conventionally used in medicine and polymer coating with micrometer sized magnetite particles. The saturation of the heating power with frequency is shown that is more pronounced for the second case of microparticles

Quantum chemical calculations of X-ray emission spectroscopy

The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time dependent density functional theory (TDDFT) and resolution of the identity single excitation configuration interaction with second order perturbation theory (RI-CIS(D)) is studied. These methods can be applied to calculate X-ray emission transitions by using a reference determinant with a core-hole, and they provide a convenient approach to compute the X-ray emission spectroscopy of large systems since all of the required states can be obtained within a single calculation removing the need to perform a separate calculation for each state. For all of the methods, basis sets with the inclusion of additional basis functions to describe core orbitals are necessary, particularly when studying transitions involving the 1s or- bitals of heavier nuclei. EOM-CCSD predicts accurate transition energies when compared with experiment, however, its application to larger systems is restricted by its computational cost and difficulty in converging the CCSD equations for a core-hole reference determinant, which become increasing problematic as the size of the system studied increases. While RI-CIS(D) gives accurate transition energies for small molecules containing first row nuclei, its application to larger systems is limited by the CIS states providing a poor zeroth order reference for perturbation theory which leads to very large errors in the computed transition energies for some states. TDDFT with standard exchange-correlation functionals predicts transition energies that are much larger than experiment. Optimization of a hybrid and short-range cor- rected functional to predict the X-ray emission transitions results in much closer agreement with EOM-CCSD. The most accurate exchange-correlation functional identified is a modified B3LYP hybrid functional with 66% Hartree-Fock exchange, denoted B66LYP, which predicts X-ray emission spectra for a range of molecules including fluorobenzene, nitrobenzene, ace- tone, dimethyl sulfoxide and CF3Cl in good agreement with experiment

Three Achilles’ heels of alcohol septal ablation

This manuscript looks at basic limitations of alcohol septal ablation in obstructive hypertrophic cardiomyopathy. They include high-grade atrioventricular blockages, residual obstructions of the left ventricular outflow tract and the so-called proarrhythmic effects of alcohol septal ablation procedure. All these weaknesses are reviewed in the context of incidence, etiology, and prevention.Received 25 February 2017. Accepted 10 April 2017.Funding: The study did not have sponsorship.Conflict of interest: The authors declare no conflict of interest.Author contributionsConception and study design: M.G. Kashtanov.Data collection and analysis: M.G. Kashtanov.Drafting the article: M.G. Kashtanov, E.M. Idov.Final approval of the version to be published: M.G. Kashtanov, S.D. Chernyshev, L.V. Kardapoltsev, S.V. Berdnikov, E.M. Idov.Full text of the article is in the online version of this paper at http://dx.doi.org/10.21688/1681-3472-2017-3-12-22</p

HEAVINESS OF HAIR PIGMENTATION AND REPRODUCTIVITY IN SABLES (MARTES ZIBELLINA L.)

Consequences of directional selection for fur blackening were studied in a captive sable population (Pushkinskoe fur farm, Moscow oblast). Crosses of four types were analyzed, in which males and females differed from each other in head fur color. Quantitative traits expressed as indices of reproduction: female fertility, average number of puppies per mated female, average number of puppies per whelped female, and mated but not fertilized females, were compared among the crosses. The lowest indices of reproduction were recorded when females and males with the most blackened fur were crossed. Reproduction indices were evaluated by two-way ANOVA. The results showed that the type of crossing (factor 1) significantly influenced all traits studied. The year of selection period (factor 2) was also significant for all traits, and the interaction of these two factors significantly influenced only one trait, «number of puppies per mated female». As a whole, positive dynamics of these traits was observed over a decade. Therefore, we presume that the continuation of artificial directional selection for sable fur blackening is promising. The main stages of the breeding are recognized, and further actions are outlined