Functional Approach Research Articles

Exploring Soliton Solutions and Chaotic Dynamics in the (3+1)-Dimensional Wazwaz–Benjamin–Bona–Mahony Equation: A Generalized Rational Exponential Function Approach

This paper investigates the explicit, accurate soliton and dynamic strategies in the resolution of the Wazwaz–Benjamin–Bona–Mahony (WBBM) equations. By exploiting the ensuing wave events, these equations find applications in fluid dynamics, ocean engineering, water wave mechanics, and scientific inquiry. The two main goals of the study are as follows: Firstly, using the dynamic perspective, examine the chaos, bifurcation, Lyapunov spectrum, Poincaré section, return map, power spectrum, sensitivity, fractal dimension, and other properties of the governing equation. Secondly, we use a generalized rational exponential function (GREF) technique to provide a large number of analytical solutions to nonlinear partial differential equations (NLPDEs) that have periodic, trigonometric, and hyperbolic properties. We examining the wave phenomena using 2D and 3D diagrams along with a projection of contour plots. Through the use of the computational program Mathematica, the research confirms the computed solutions to the WBBM equations.

Effective action and black hole solutions in asymptotically safe quantum gravity

We derive the quantum effective action and the respective quantum equations of motion from multi-graviton correlation functions in asymptotically safe quantum gravity. The fully momentum-dependent couplings of three- and four-graviton scatterings are computed within the functional renormalization group approach and the effective action is reconstructed from these vertices. The resulting quantum equations of motion are solved numerically for quantum black hole geometries. Importantly, the black hole solutions show signatures of quantum gravity outside the classical horizon, which manifest in the behavior of the temporal and radial components of the metric. Three different types of solutions with distinct causal structures are identified and the phase structure of the solution space is investigated. Published by the American Physical Society 2024

Path-filtering in path-integral simulations of open quantum systems using GFlowNets.

An important class of methods for modeling dynamics in open quantum systems is based on the well-known influence functional (IF) approach to solving path-integral equations of motion. Within this paradigm, path-filtering schemes based on the removal of IF elements that fall below a certain threshold aim to reduce the effort needed to calculate and store the influence functional, making very challenging simulations possible. A filtering protocol of this type is considered acceptable as long as the simulation remains mathematically stable. This, however, does not guarantee that the approximated dynamics preserve the physics of the simulated process. In this paper, we explore the possibility of training Generative Flow Networks (GFlowNets) to produce filtering protocols while optimizing for mathematical stability and for physical accuracy. Trained using the trajectory balance objective, the model produces sets of paths to be added to a truncated initial set; it is rewarded if the combined set of paths gives rise to solutions in which the trace of the density matrix is conserved, the populations remain real, and the dynamics approach the exact reference. Using a simple two-level system coupled to a dissipative reservoir, we perform proof-of-concept simulations and demonstrate the elegant and surprising filtering solutions proposed by the GFlowNet.

The effect of internal migration on regional growth in Italy: a dynamic spatial panel data analysis

This study assesses the effect of internal migration on regional growth in Italy at the NUTS-3 level over the period 2002-2019. The composition of the internal migration flows of the working-age population in Italy during the sample period appears substantially heterogeneous in nationality and labor skills. The analysis considers this heterogeneity, estimating various specifications of the dynamic spatial model and controlling for the endogeneity of migration variables through a control function approach. e evidence suggests that the internal migration of Italian citizens has a positive direct and spillover impact on regional growth, slowing down the convergence process. On the contrary, there is no evidence of a significant effect of internal migration of foreign citizens. Taking the skill composition of internal movements of Italian citizens into account, the adverse impact on convergence is magnified, thus corroborating the skill-selective hypothesis. Finally, the diverging impact of internal migration increases with the distance of migration flows.

Evaluation of the Spatial Variability of the Mechanical Properties of Rocks Using Non‐Iterative Green's Function Approach and the FOSM Method

ABSTRACTThe present work proposes a new version of the Green‐FOSM (first‐order second moment) method, which eliminates the iterative calculation process of the original version and, simultaneously, solves the convergence problems related to the mechanical properties of rocks that form the geological formation. In this calculation scheme, the iterative process is eliminated by using a matrix that correlates the nodal displacement vector with the strain vector. Considering the same computational resources, this non‐iterative version of the Green‐FOSM method is up to 200 times faster than the original iterative process. In addition, it allows analyzing problems with more than 10,000 random variables, value that in the original method is less than 3000. To demonstrate its validity, the proposed method is applied to two hypothetical models subjected to different fluid extraction processes. For all the different levels of correlation and spatial variability, the statistical results obtained by the proposed method agree well with the results obtained via Monte Carlo Simulation (MCS). The relationship between CPU times demonstrates that the proposed method is at least 50 times faster than MCS. In the end, the non‐iterative Green‐FOSM method is used to obtain the displacement, strain, and stress fields of a geological section constructed from a seismic image of Brazilian pre‐salt oil region. The results found show that, depending on the levels of spatial variability, the analyzed fields can assume values up to 30.6% higher or lower than the values obtained deterministically.

Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce-Lu).

The first-principles quantum chemical computations often scale as Nk (N = basis sets; k = 1-4 for linear scaling, Hartree-Fock or density functional theory methods), which makes the development of accurate pseudopotentials and efficient basis sets necessary ingredients in modeling of heavy elements such as lanthanides and actinides. Recently, we have developed 4f-in-core norm-conserving pseudopotentials and associated basis sets for the trivalent lanthanides [Lu et al., J. Chem. Theory Comput. 19, 82-96 (2023)]. In the present paper, we present a unified approach to optimize high-quality Gaussian basis sets for modeling and simulations of condensed-phase systems. The newly generated basis sets not only capture the low total energy and fairly reasonable condition number of overlap matrix of lanthanide-containing systems, but also exhibit good transferability and reproducibility. These advantages ensure the accuracy of the basis sets while avoiding linear dependency concern of atom-centered basis sets. The performance of the basis sets is further illustrated in lanthanide molecular and condensed-phase systems by using Gaussian-plane wave density functional approach of CP2K. These new basis sets can be of particular interest to model structurally complicated lanthanide molecules, clusters, solutions, and solid systems.

C-H Functionalization of Poly(ethylene oxide) - Embracing Functionality, Degradability, and Molecular Delivery.

This study presents an organocatalytic C-H functionalization approach for postpolymerization modification (PPM) of poly(ethylene oxide) (PEO). Most of PEO PPM is previously processed at the end hydroxy group, but recent advances in C-H functionalization open a way to modify the backbone position. Structurally diverse carboxylic acids are attached to PEO through a cascade process of radical generation by peroxide and oxidation to oxocarbenium by tertiary butylammonium iodide. Attaching carboxylic acids yields a series of functionalize PEO with acetal units (2-5 mol%) in a backbone, which is not accessible via conventional copolymerization of epoxides. The optimized conditions minimizes the uncontrolled degradation or crosslinking from the highly reactive radical and oxocarbenium intermediate. The newly introduced acetal units bring degradability of PEO as well as delivery of carboxylic acid molecules. Hydrolysis studies with high molecular weight functionalization PEO (Mn = 13.0kgmol-1) confirm the steady release of fragmented PEO (Mn ∼ 2.0kgmol-1) and carboxylic acid over days and the process rate is not sensitive to pH variation between pH 5 and 9. The presented method offers a versatile and efficient way to modify PEO with potential energy and medical applications.

Unbundling marriage law

AbstractThis article illuminates the legal regulation of the economic rights of non‐marital partners at separation or death. Current approaches have typically fallen into two categories: one advocating for the separation of legal regimes based on formal status, treating cohabitant partners as strangers, and the other taking a functional approach, treating cohabitation and marriage as substantively identical. However, both approaches fail to offer a coherent alternative for regulating cohabitation. This article proposes a novel third option – the institutional, autonomy‐based, pluralist model. The pluralist model acknowledges the legal commitment between cohabitants while carefully distinguishing the legal regulation of cohabitation from that of marriage. Unlike prevailing models that offer a “package deal,” the pluralist model selectively applies only suitable components of marriage law to non‐marital relationships, considering thoughtful criteria for their applicability and ensuring a nuanced approach. The pluralist model offers a middle ground between treating cohabitants as strangers and treating them as married for purposes of regulating marital property, spousal support, and inheritance. Ultimately, it provides a framework that considers the complexities of non‐married relationships while maintaining a desirable level of legal clarity.

Versatile Metal-Free Arylation of BODIPY and Bis(BF2) Chromophores by Using Arylazosulfones in a Sunflow System.

BODIPYs have a well-established role in biological sciences as chemosensors and versatile biological markers due to their chemical reactivity, which allows for fine-tuning of their photophysical characteristics. In this work, we combined the unique reactivity of arylazo sulfones with the advantages of a "sunflow" reactor to develop a fast, efficient, and versatile method for the photochemical arylation of BODIPYs and other chromophores. This approach resulted in red-shifted emitting fluorophores due to extended electronic delocalization at the 3- and 5-positions of the BODIPY core. This method represents an advantageous approach for BODIPY functionalization compared to existing strategies.

Optical and γ-ray variability analysis of BL Lacertae object TXS 1902+556

ABSTRACT The variability data for the BL Lacertae object TXS 1902+556 in the optical and $\gamma$-ray wavebands were obtained from the 0.76-m Katzman Automatic Imaging Telescope and the Fermi Large Area Telescope (Fermi-LAT), covering periods of 14.4 and 14.7 yr, respectively. The variability properties were systematically analysed, with particular emphasis on the first comprehensive investigation of radiation variation in the optical waveband. Four well-established techniques were employed for this purpose: the Lomb–Scargle periodogram, REDFIT program, Jurkevich method, and discrete correlation function (DCF) approach. The optical waveband exhibits quasi-periodic oscillations (QPO) with a time-scale of $P_{\rm O}=276.8\pm 6.1$ d at a significance level $3.87\sigma$, while the $\gamma$-ray waveband does not exhibit any significant periodicity. However, it should be noted that the QPO time-scale is consistent with the Sun-gaps in the optical light curve within 2$\sigma$ uncertainties. The optical QPO behaviour is most likely attributed to the helical motion of the jet driven by the orbital motion in a supermassive black hole binary system. Moreover, we have provided an explanation for the absence of QPO in the $\gamma$-ray light curves. Furthermore, utilizing the DCF method, a weak correlation between the variability in the optical and $\gamma$-ray wavebands was observed, suggesting that the emission of TXS 1902+556 may be generated through a combination of synchrotron self-Compton (SSC) and external Compton (EC) processes, or a leptonic–hadronic hybrid process.

Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation

The main objective of the study is to analyze the structural behavior and NLO activity of 4-cumyl phenol by experimental and theoretical spectroscopic techniques. Its computational result is compared with the cumene compound. The optimized structural parameters of the title compound were computationally obtained at the B3LYP/6-31G (d, p) basis set. The fundamental modes of vibration were examined by experimental FT-IR, and FT-Raman techniques. The distribution of the vibrational bands was carried out with the help of normal coordinate analysis (NCA). The resulting harmonic wavenumbers were scaled by using NCA method. Topological analysis, such as Electron localization function (ELF), natural bond orbital analysis (NBO), reduced density gradient (RDG) and atoms in molecule (AIM) analysis, molecular electrostatic potential (MEP) have been used to evaluate the intermolecular interaction, especially the hydrogen bonds. UV-visible spectrum of the compound was recorded in the region 200–900 nm and the electronic properties and HOMO-LUMO energies were calculated by time dependent density functional theory approach.

Monolayer Penta-BeAs2: A Promising 2D Materials for Toxic Gas Sensor with High Selectivity.

The discovery of novel materials with high gas sensing selectivity is a key driver of gas sensor technology. Based on the recently reported two-dimensional (2D) pentagonal BeP2, we introduce penta-BeAs2 as a new member of the pentagonal family of materials for toxic gas sensors based on density functional theory (DFT). For electronic applications, a band structure calculation showed that penta-BeAs2 has indirect band gaps of 0.38 and 0.79 eV, using GGA-PBE or HSE functionals. Stability analysis confirmed that penta-BeAs2 is dynamically, mechanically, and thermally stable. The adsorption of toxic gases (CO, NO, and NO2) and nontoxic gases (H2, N2, H2O, and CO2) on the penta-BeAs2 monolayer was studied. The contrasting adsorption behavior observed between toxic and nontoxic gases on penta-BeAs2 (physisorption vs chemisorption) underscores its high selectivity for toxic gas-sensing applications. Adsorption energies for toxic gases fall within a moderate range (0.4-0.8 eV), indicating good reversibility and short recovery times at room temperature. Additionally, the quantum transport properties of penta-BeAs2 were studied using the nonequilibrium Green's function (NEGF) approach, confirming strong sensitivity and selectivity toward toxic gases.

Event-driven intelligent fault-tolerant containment control for nonlinear multiagent systems with unknown disturbances

This paper investigates the event-driven intelligent fault-tolerant containment control problem for nonlinear multiagent systems affected by unknown disturbances, and conducts a comprehensive analysis of the dynamic stability of the system. Reduced-order modelling is employed for system modelling and identification, while radial basis function neural networks are utilised to estimate the nonlinear functions of the system model. An event-driven control scheme is designed based on the backstepping method and Lyapunov functional approach. In contrast to existing consensus control schemes, the proposed event-driven control schemes are specifically tailored to improve the energy efficiency and endurance of nonlinear multiagent systems operating in complex environments. Under the proposed control law, the output of each follower is converge to the convex hull spanned by the outputs of the leaders. The effectiveness of the proposed method is rigorously validated through numerical simulations. Furthermore, a practical example involving the design of a marine surface vehicle using advanced robotics technology is presented to further substantiate the efficacy of the proposed method.

Electrochemical deconstructive functionalization of arylcycloalkanes via fragmentation of anodically generated aromatic radical cations.

This highlight summarises electrochemical approaches for the deconstructive functionalization of arylcycloalkanes via the fragmentation of anodically generated aromatic radical cations. A diverse range of deconstructive functionalization processes is described, including discussion on the electrochemical reaction conditions employed, scope and limitations, and reaction mechanisms, in addition to highlighting future opportunities in this burgeoning area of sustainable synthesis.

Ab Initio Kinetics of Electrochemical Reactions Using the Computational Fc0/Fc+ Electrode.

The current state-of-the-art electron-transfer modeling primarily focuses on the kinetics of charge transfer between an electroactive species and an inert electrode. Experimental studies have revealed that the existing Butler-Volmer model fails to satisfactorily replicate experimental voltammetry results for both solution-based and surface-bound redox couples. Consequently, experimentalists lack an accurate tool for predicting electron-transfer kinetics. In response to this challenge, we developed a density functional theory-based approach for accurately predicting current peak potentials by using the Marcus-Hush model. Through extensive cyclic voltammetry simulations, we conducted a thorough exploration that offers valuable insights for conducting well-informed studies in the field of electrochemistry.

Pulmonary Arterial Hypertension Affects Sperm Quality and Epididymis Function in Sedentary and Exercised Wistar Rats.

Pulmonary arterial hypertension (PAH) is a disease that affects millions of people worldwide. Besides the effects on the lungs and heart, PAH can affect other organs, including the liver, kidneys, brain, glands, and testis. This study aimed to evaluate the impact of PAH and physical resistance training (RT), a complementary treatment for hypertension, on epididymis morphology and function and sperm parameters. Wistar rats were divided into four experimental groups (n = 8/ group): sedentary control, sedentary PAH, RT control, and RT + PAH. PAH was induced using monocrotaline injections on Day 1 and 7 of the experiment. Sixteen rats from RT groups underwent RT training for 30days, while rats from sedentary groups did not exercise. The epididymis was processed and analyzed using microscopic, biochemical, and functional approaches. Sperm were harvested from the cauda epididymis and evaluated for morphology and motility. Our results showed that PAH compromised the epididymis antioxidant defense system and reduced NO levels, leading to an imbalance in the organ's mineral content. These alterations affected the epididymis morphology and reduced the sperm transit time in the proximal epididymis, resulting in an increase in abnormal sperm morphology in the cauda region. Unfortunately, RT was not a good therapy against the PAH effect on the epididymis. PAH negatively affected epididymis functions with consequences to male gametes. Dysfunctions in the post-testicular environment may lead to male infertility due to the disturbance of spermatozoa fecundity.

Heterogeneous strategy and performance decomposition of regional industries in China: From the perspective of resource misallocation

AbstractThe rapid expansion of China's industrial sector has been accompanied by energy consumption and environmental pollution. Accurately identifying the sources of inefficiency of industrial sector is crucial for achieving sustainable development. To address this issue, this study develops a novel decomposition approach that combines the concepts of natural and managerial disposability with an aggregate directional distance function approach to measure the performance of regional industries in China from 2006 to 2019. In the proposed approach, the overall inefficiency is decomposed into technical inefficiency and structural inefficiency. The latter component, which captures inefficiency associated with resource misallocation within a country, is further divided into mix and scale elements. The results show that there remains much room for potential improvement in both the operational and environmental performance of China's industrial system, particularly in the central area. Furthermore, structural inefficiency is the primary contributor to the overall inefficiency of Chinese industry under natural disposability, whereas technical inefficiency appears as the main source of the inefficiency under managerial disposability. The results also reveal great disparities in terms of the overall inefficiency and the sources of inefficiency of Chinese industrial sector among regions between different mitigation strategies. Given the substantial structural effect on the performance of Chinese industries across regions, it is necessary to accelerate the establishment of market mechanisms to promote efficient allocation of resources.

Functional Medicine in Nursing.

Functional medicine is a patient-centered approach that seeks to address the underlying causes of disease rather than focusing on managing the symptoms. This article explains the core principles of functional medicine and explores the potential for nurses to learn and incorporate functional medicine into their practice. By adopting a functional medicine approach, nurses can promote a more personalized and collaborative health care environment that can improve patient outcomes and empower patients to take an active role in their own health journey.

Information and Service Support of the Mechanism of Industry Functioning in the Single Digital Space

The functioning of industry in the context of the creation and development of a single digital space of the Russian economy requires the development of an appropriate mechanism, in which information and service support for the digitalization of business processes of industrial enterprises should play a key role. The purpose of this study is to build a model of the mechanism for the functioning of an industrial enterprise in a single digital space (hereinafter referred to as the SDS) as well as to characterize the information and service support for the control and governing functions of this mechanism. The categorical apparatus of the digital economy and digital technologies, methods of classification, comparative analysis, functional and systemic approaches were used as the methodological basis of the study. The results of the work were the construction of a conceptual model of the mechanism of functioning of an industrial enterprise in a single digital space, based on the principle of optimality and capable of adapting to the needs of a particular industrial enterprise, as well as the identification of the basic functions of the management activity of an industrial enterprise in the single digital space, and the characteristics of the information and service support mechanism, which is digital services (technologies) that ensure management activities and interaction of actors of the business ecosystem in the single digital space. The conclusions drawn from the results of the study can be applied in practice by the management of companies when developing their own mechanism and strategy for digitalizing business processes in order to increase the efficiency of functioning in the single digital space industry.

Toward a Functional Trait Approach to Bee Ecology.

Functional traits offer an informative framework for understanding ecosystem functioning and responses to global change. Trait data are abundant in the literature, yet many communities of practice lack data standards for trait measurement and data sharing, hindering data reuse that could reveal large-scale patterns in functional and evolutionary ecology. Here, we present a roadmap toward community data standards for trait-based research on bees, including a protocol for effective trait data sharing. We also review the state of bee functional trait research, highlighting common measurement approaches and knowledge gaps. These studies were overwhelmingly situated in agroecosystems and focused predominantly on morphological and behavioral traits, while phenological and physiological traits were infrequently measured. Studies investigating climate change effects were also uncommon. Along with our review, we present an aggregated morphological trait dataset compiled from our focal studies, representing more than 1600 bee species globally and serving as a template for standardized bee trait data presentation. We highlight obstacles to harmonizing this trait data, especially ambiguity in trait classes, methodology, and sampling metadata. Our framework for trait data sharing leverages common data standards to resolve these ambiguities and ensure interoperability between datasets, promoting accessibility and usability of trait data to advance bee ecological research.