Search Results (8)

This paper presents a groundbreaking numerical approach, the fractional differential quadrature method (FDQM), to simulate the complex dynamics of organic polymer solar cells. The method, which leverages polynomial-based differential quadrature and Cardinal sine functions coupled with the Caputo-type fractional derivative, offers a significant improvement in accuracy and efficiency over traditional methods. By employing a block-marching technique, we effectively address the time-dependent nature of the governing equations. The efficacy of the proposed method is validated through rigorous numerical simulations and comparisons with existing analytical and numerical solutions. Each scheme’s computational characteristics are tailored to achieve high accuracy, ensuring an error margin on the order of ${10}^{-8}$ or less. Additionally, a comprehensive parametric study is conducted to investigate the impact of key parameters on device performance. These parameters include supporting conditions, time evolution, carrier mobilities, charge carrier densities, geminate pair distances, recombination rate constants, and generation efficiency. The findings of this research offer valuable insights for optimizing and enhancing the performance of organic polymer solar cell devices. Full article

The review summarizes the results of previous and the latest studies on aromaticity and related concepts. The electron counting rule for 3D-aromatic systems 2(n + 1)² is shown to be a generalization of the 4n + 2 rule for planar molecules, and, vice versa, the latter can be derived from the former. The relative stability of the push–pull and captodative aromatic systems is shown to depend on the nature of the groups separated by the C=C bond in geminal or vicinal positions. The fully symmetrical molecules of hexamethylbenzene and hexacyanobenzene were studied using structural, energetic, and NMR criteria, and the donor substituents were shown to increase the aromaticity. Taking into account the coincidence of the number of π-electrons in aromatic systems with the number of electrons on the filled electron subshells (s, p, d, and f) and considering electrons as objects in a space of states allowed to conclude that no g-elements can exist and that the extension of the Periodic Table is possible only by filling 6f, 7d, or 8s subshells. The dimensionality of space also affects the chirality of molecules, making planar or even linear molecules chiral on oriented surfaces, which can be used for the preparation of enantiomerically pure drugs, resolution of prochiral compounds, etc. Full article

Diesters of geminal diols (R-CH(O-CO-R′)₂, RR′C(OCOR″)₂, etc. with R = H, aryl or alkyl) are termed acylals according to IUPAC recommendations (Rule P-65.6.3.6 Acylals) if the acids involved are carboxylic acids. Similar condensation products can be obtained from various other acidic structures as well, but these related “non-classical acylals”, as one might call them, differ in various aspects from classical acylals and will not be discussed in this article. Carboxylic acid diesters of geminal diols play a prominent role in organic chemistry, not only in their application as protective groups for aldehydes and ketones but also as precursors in the total synthesis of natural compounds and in a variety of organic reactions. What is more, acylals are useful as a key structural motif in clinically validated prodrug approaches. In this review, we summarise the syntheses and chemical properties of such classical acylals and show what potentially under-explored possibilities exist in the field of drug design, especially prodrugs, and classify this functional group in medicinal chemistry. Full article

The search for new classes of fungicides has long been important in plant protection due to the development of fungal resistance to currently used agrochemicals. Organic peroxides have long been regarded as exotic and unstable compounds. The discovery of the antimalarial activity of the peroxide natural product Artemisinin, an achievement that was recently recognized with the Nobel Prize, has brought organic peroxides into the medicinal and agrochemistry. In this paper, fungicidal activity of synthesized organic peroxides—geminal bishydroperoxide, bridged 1,2,4,5-tetraoxanes, and tricyclic monoperoxides—were tested in vitro against an important species of phytopathogenic fungi (F. culmorum, R. solani, A. solani, P. infestans, C. coccodes). We discovered that substituted bridged 1,2,4,5-tetraoxanes exhibit fungicidal activity comparable or superior to azoxystrobin and superior to geminal bishydroperoxide and tricyclic monoperoxides. The contact mode of action was demonstrated for the bridged 1,2,4,5-tetraoxane. Full article

In Eastern Andalusian Spanish, consonants are deleted in syllable-final position, triggering regular gemination of a following consonant, even across word boundaries. This paper investigates five underlying phonemic contexts involving /t/, including singleton /t/ and four different underlying /C+t/ sequences that typically surface as [t:], by analyzing how durational and formant differences vary depending on the presence and identity of the preceding underlying consonant. Following the acoustic and statistical analyses of 444 instances of /ˈeta/, /ˈesta/, /ˈekta/, /ˈepta/ and /ˈeksta/, a Discriminant Function Analysis shows that differences in the total duration of /t/ and in the duration of the closure of /t/ are the strongest cues to distinguishing singletons from geminated consonants, with 91.9% and 90.6% accurate classifications, respectively. Cues indicating which specific consonants have been deleted before /t/ are much less robust and more varied in nature. It is unclear, however, whether this outcome is due to different compensation strategies in each case or whether they are affected by some kind of underlying coarticulatory effect. Given that gemination in this language variety is the result of regular /C₁C₂/ to [Cː] assimilation, and that its underlying phonemic status has not been demonstrated, Eastern Andalusian Spanish is unusual amongst languages studied with respect to gemination, making this study typologically interesting. Full article

In a mixture of two kinds of identical bosons, there are two types of pairs: identical bosons’ pairs, of either species, and pairs of distinguishable bosons. In the present work, the fragmentation of pairs in a trapped mixture of Bose–Einstein condensates is investigated using a solvable model, the symmetric harmonic-interaction model for mixtures. The natural geminals for pairs made of identical or distinguishable bosons are explicitly contracted by diagonalizing the intra-species and inter-species reduced two-particle density matrices, respectively. Properties of pairs’ fragmentation in the mixture are discussed, the role of the mixture’s center-of-mass and relative center-of-mass coordinates is elucidated, and a generalization to higher-order reduced density matrices is made. As a complementary result, the exact Schmidt decomposition of the wave function of the bosonic mixture is constructed. The entanglement between the two species is governed by the coupling of their individual center-of-mass coordinates, and it does not vanish at the limit of an infinite number of particles where any finite-order intra-species and inter-species reduced density matrix per particle is 100% condensed. Implications are briefly discussed. Full article

Geminiviruses are circular single-stranded DNA plant viruses encapsidated into geminate virion particles, which infect many crops and vegetables and, hence, represent significant agricultural constraints worldwide. To maintain their broad-range host spectrum and establish productive infection, the geminiviruses must circumvent a potent plant antiviral immune system, which consists of a multilayered perception system represented by RNA interference sensors and effectors, pattern recognition receptors (PRR), and resistance (R) proteins. This recognition system leads to the activation of conserved defense responses that protect plants against different co-existing viral and nonviral pathogens in nature. Furthermore, a specific antiviral cell surface receptor signaling is activated at the onset of geminivirus infection to suppress global translation. This review highlighted these layers of virus perception and host defenses and the mechanisms developed by geminiviruses to overcome the plant antiviral immunity mechanisms. Full article

The mixing of polymers and nanoparticles is opening pathways for engineering flexible composites that exhibit advantageous functional properties. To fabricate controllable assembling nanocomposites for efficiently encapsulating methenamine and releasing them on demand, we functionalized the surface of natural halloysite nanotubes (HNTs) selectively with polymerizable gemini surfactant which has peculiar aggregation behavior, aiming at endowing the nanomaterials with self-assembly and stimulative responsiveness characteristics. The micromorphology, grafted components and functional groups were identified using transmission electron microscopy (TEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy, and X-ray photoelectron spectroscopy (XPS). The created nanocomposites presented various characteristics of methenamine release with differences in the surface composition. It is particularly worth mentioning that the controlled release was more efficient with the increase of geminized monomer proportion, which is reasonably attributed to the fact that the amphiphilic geminized moieties with positive charge and obvious hydrophobic interactions interact with the outer and inner surface in different ways through fabricating polymeric shell as release stoppers at nanotube ends and forming polymer brush into the nanotube lumen for guest immobilization. Meanwhile, the nanocomposites present temperature and salinity responsive characteristics for the release of methenamine. The combination of HNTs with conjugated functional polymers will open pathways for engineering flexible composites which are promising for application in controlled release fields. Full article