State Model Research Articles

Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods.

Halogenated olefins are anthropogenic compounds with many industrial applications but at the same time raising many environmental and health concerns. Gas-phase electrophilic addition of the OH radical to the olefinic CC bond represents the primary sink for these chemicals in the atmosphere, with the degree and type of halogenation playing a significant role in their overall reactivity. In this work, we present a theoretical investigation of the reaction mechanisms and kinetics for the reactions between the OH radical and CH2CH2 (ethylene, ETH), CF2CHF (trifluoroethylene, TFE) and CCl2CHCl (trichloroethylene, TCE), simulated by state-of-the-art protocols and methods, with the aim of providing a detailed interpretation of the available experimental results, as well as new data of relevance to tropospheric chemistry. Specifically, potential energy surfaces (PESs) are obtained using the jun-Cheap (jChS) composite scheme, whereas temperature and pressure dependent rate coefficients and product distributions in the 100-600 K temperature range are calculated within the Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) framework. The rates for barrierless channels are obtained from variable reaction coordinate-variational transition state theory (VRC-VTST) combined with the two transition state model. While the reactions with ETH and TFE proceed mainly via the formation of addition adducts at P = 1 atm and T = 298 K, the dominant channel for TCE is the Cl-elimination reaction. Global rate constants for the two halogenated olefins, TFE and TCE, are found to be pressure-independent, contrary to the case of ETH. The computed rate constants, as well as their temperature and pressure dependence, are in remarkable agreement with the available experimental data, and they are used to derive atmospheric lifetimes (τ) for both TFE and TCE as a function of altitude (h) in the atmosphere, by taking into account variations in the rate coefficients (k (T, P)) and [OH] concentration.

A Steady State Model of Solid-State Transformer for a Sequential AC–DC Power Flow in AC–DC Power Grids

A Steady State Model of Solid-State Transformer for a Sequential AC–DC Power Flow in AC–DC Power Grids

Constitutional Law in the Context of Legal Culture

Constitutional law and legal culture are fundamental and, at the same time, interdependent elements of the legal system of a state. The relevance of research on the development of constitutional law in the context of legal culture is dictated not only by the needs of developing the theory and doctrine of constitutional law but also by contemporary legislative practice and law enforcement, within which a utilitarian approach often prevails. According to this approach, when determining the priorities of legal regulation and the state's legal policy, the goals and tasks that do not sufficiently take into account the achievements and the general level of legal culture of Russian society are placed at the forefront. Meanwhile, legal culture largely shapes the communication for effective interaction between the state and the citizen, civil society institutions. It is the starting environment in which constitutional law ideas are born and developed. At the same time, legal culture significantly determines how these ideas are implemented, as well as specific norms of constitutional law. Such close connections between constitutional law and legal culture direct the analysis of constitutional law in a broad sense as a phenomenon that includes not only the norms and institutions of constitutional law but also the objectified constitutional law culture. Research in this direction also allows us to identify that violation of the specified interrelations has negative consequences for the development and functioning of the legal state model in our country.

COMPLETE AND SEMI-COMPLETE EXPLICIT ALGORITHMS OF A UNIFIED CRITICAL STATE MODEL FOR OVER-CONSOLIDATED SOILS

This paper presents a comparison of the performance of explicit algorithm and semi-complete explicit algorithm in the numerical implementations of an unconventional plastic model for soils. The new model, named CASM-S, is developed by incorporating the sub-loading surface theory into the standard unified clay and sand model (i.e., CASM), to enhance the prediction ability for the mechanical behavior of over-consolidated soils. The complete explicit algorithm of CASM-S is based on the sub-stepping method with the technique of automatic error control (SUBM), while the semi-complete explicit algorithm adopts the cutting-plane integration procedure (CPM). The complete implementation process of this model is performed, and the stability, accuracy, and efficiency of these two algorithms are compared through a series of numerical simulations, such as fluid-structure coupling problem, over-consolidation problem, and square-footing problem. These simulations demonstrate that CASM-S implemented by both the SUBM and CPM can obtain a reliable solution under appropriate size of increments. For the sub-loading surface model with highly nonlinear characteristics used in this paper, the CPM has faster local convergence rate, but the SUBM shows a higher efficiency and accuracy at global level.

Intrinsic and environmental modulation of stereoselective aldol organocatalyzed reactions by proline-containing lipopeptides.

Proline, along with its derivatives, has been employed as an efficient organocatalyst for aldol reactions, with the ability to promote the creation of stereoselective C-C bonds. Even though the Houk-List transition state model is able to explain the stereoselectivity observed when proline is used as a catalyst, few studies investigate the role of microheterogeneous media in modulating the reaction outcome. In this work, molecular dynamics and electronic structure calculations were used to investigate the aldol reaction in the condensed phase. Our research focused on a lipopeptide compound incorporating the proline residue within the sequence PRWG-(C18H37), where P represents l-proline, R stands for l-arginine, W for l-tryptophan, and G for l-glycine. This sequence is covalently bonded to a hydrophobic segment formed by a long aliphatic chain, acting as an organocatalyst in an aqueous solution. This catalytic phase utilizes the complex chemical environment of the solution to achieve high selectivity. Our findings indicate a Houk-List-like mechanism, in which the amide acts as an H-bond donor, complemented by a mechanism in which the counter ion, trifluoracetic acid (TFA), acts as a proton shuttle. Both mechanisms demonstrated low energy barriers-12.23 and 1.42 kcal mol-1 for the (S,R) stereoisomer formation, computed using DLPNO-CCSD with def2-TZVPP basis set. Further, to explore the catalytic effect of the PRWG-(C18H37) lipopeptide in water, molecular dynamics simulations were conducted. It was observed that the micellar phase significantly enhances stereospecific encounters, favouring the experimentally observed ratio of (SR/SS) isomers, in contrast to reactions in a pure cyclohexanone medium. By quantifying the effects enabled by the supramolecular assembly, we were able to shed light on the factors that modify and enhance the stereoslectivity of the reaction.

Attitude estimation of aircraft based on quaternion SRCKF-SLAM algorithm

In complex terrain environments such as high mountains and hills, traditional agricultural machinery cannot accurately complete tasks such as crop management and harvesting. This paper used plant protection drones as carriers to study the observation content of crops during their navigation process. Aiming at the low accuracy of the traditional quaternion cubature Kalman filtering algorithm for the attitude estimation of the carrier nonlinear state model, a quaternon-based square root cubature Kalman filtering algorithm was proposed in this paper. The algorithm takes the attitude quaternion error and the gyro drift error as the state quantity, and measures the attitude quaternion of SINS/SLAM navigation. The square root cubature Kalman filter algorithm is used for pose estimation, which not only solves the standardization problem of traditional quaternion, but also reduces the state dimension and complexity of the square root UKF algorithm of traditional quaternion, and improves the numerical stability. Compared with the quaternion SRUKF and quaternion SRCDKF algorithm, the simulation results showed that the new algorithm estimated the error mean values of the roll angle, pitch angle and runt angle, which are 0.05?, 0.08?, and 0.03?, respectively. The error is the smallest, and algorithm accuracy is about 30% higher than the quaternion SRUKF-SLAM algorithm, and it has high filtering accuracy and numerical stability, and the best time-consuming performanc.

Learning Koopman eigenfunctions of stochastic diffusions with optimal importance sampling and ISOKANN

The dominant eigenfunctions of the Koopman operator characterize the metastabilities and slow-timescale dynamics of stochastic diffusion processes. In the context of molecular dynamics and Markov state modeling, they allow for a description of the location and frequencies of rare transitions, which are hard to obtain by direct simulation alone. In this article, we reformulate the eigenproblem in terms of the ISOKANN framework, an iterative algorithm that learns the eigenfunctions by alternating between short burst simulations and a mixture of machine learning and classical numerics, which naturally leads to a proof of convergence. We furthermore show how the intermediate iterates can be used to reduce the sampling variance by importance sampling and optimal control (enhanced sampling), as well as to select locations for further training (adaptive sampling). We demonstrate the usage of our proposed method in experiments, increasing the approximation accuracy by several orders of magnitude.

Stress state modeling of non-circular orthotropic hollow cylinders under different types of loading

Based on a spatial model of the linear theory of elasticity, using an unconventional approach of the reduction of the original three-dimensional boundary value problem described by a system of partial differential equations with variable coefficients to a one-dimensional boundary value problem for a system of ordinary differential equations with constant coefficients, the problem of finding the dimensional stress of hollow elliptic orthotropic cylinders under the influence of various types of loading has been solved under certain boundary conditions at the orientation plane. Reducing the dimensionality of the original problem is carried out using analytical methods of separating variables in two coordinate directions in combination with the method of approximating functions by discrete Fourier series. The one-dimensional boundary value problem is solved by the stable numerical method of discrete orthogonalization.

Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations.

The second-order nonlinear optical (NLO) responses of a donor-acceptor stenhouse adduct (DASA) are investigated by using a computational approach combining molecular dynamics simulations and density functional theory (DFT) calculations. Specific force fields for the open and closed photoswitching forms are first parameterized and validated according to the Joyce protocol, in order to finely reproduce the geometrical features and potential energy surfaces of both isomers in chloroform solution. Then, DFT calculations are performed on structural snapshots extracted at regular time steps of the MD trajectories to address the influence of the thermalized conformational dynamics on the NLO responses related to hyper-Rayleigh scattering (HRS) experiments. We show that accounting for the structural dynamics largely enhances the HRS hyperpolarizability (βHRS) compared to DFT calculations considering solely equilibrium geometries, and greatly improves the agreement with experimental measurements. Furthermore, we show that the NLO responses of the NLO-active open form are correlated with the bond order alternation along the triene bridge connecting the donor and acceptor moieties, which is rationalized using simple essential state models.

Do Your Genes Fit: How Life Insurance Companies Discriminate Based on Genetic Test Results

Abstract The Genetic Information Nondiscrimination Act of 2008 (GINA) represents a significant legislative step in protecting U.S. citizens from genetic discrimination in health insurance and employment. However, despite its broad preventive measures, GINA has limitations in scope and enforcement. Notably, it does not extend protections to life insurance, disability, and long-term care insurance, leaving U.S. citizens susceptible to genetic discrimination. State-level legislative efforts have tried to reconcile these vulnerabilities. Many state-level legislative efforts vary in effectiveness, with some states like Florida and Illinois enacting more robust laws. The future of genetic information protection requires an amendment to GINA or new federal legislation, drawing from successful state models to ensure adequate protections. This paper advocates for such national legislation, highlighting the minimal impact on the life insurance market and the importance of safeguarding genetic privacy to foster trust in genetic testing and scientific progress.

Rethinking the Parent: A Valuing-Based Ego State Model

The two integrative components of the Parent ego state in the original functional model are reconsidered in the context of psychotherapeutic work and its effectiveness. An alternative interpretation of the functional model is presented and argued, based both on theoretical considerations widely accepted in the profession and on a practical implementation of the reconsidered functional model. The present elaboration is based on the value principle, i.e. the premise that the need for self-worth is a core social need and that the experience of being devalued by a significant parental figure causes psychological trauma and correlated deficits and compensations. The importance of self-esteem in the context of attachment, “narcissistic wounding” and vulnerability, and empirical findings and therapeutic responses in psychotherapeutic practice are discussed. A case study of couple therapy is presented to illustrate the application of the model.

The Impact of Counseling Measurements Models for Safety in School and other Contexts in University of Cross River State (UNICROSS) Calabar, Cross River State, Nigeria

The study examined the impact of counseling measurements models for safety in school and other contexts in University of Cross River University (UNICROSS), Calabar, Cross River State, Nigeria. Two null hypotheses were formulated to guide the study. The study adopted the ex-post facto research design. The population of the study consisted of 3,800 students and staff of the University within Calabar campus. The stratified random sampling technique was used to select 208 students and staff from a population of 3800 using proportionality of 1.12% with students and staff as basis of stratification from the population. The sample of this study was two hundred and eight (208) respondents. The questionnaire was designed to measure the two sub-independent variables. Mean and standard deviation were used to answer the research questions, while Simple linear regression analysis statistical tool was employed to test the null hypotheses that were formulated to guild the study at 0.05 level of significance. The findings showed that, there is a significant influence of counseling measurements models on safety in school and other contexts in University of Cross River University (UNICROSS), Calabar, Cross River State, Nigeria; and Counseling measurements models significantly predict accurate decision making in school and other contexts. It was therefore recommended among others that counseling measurements should be carried out after every counseling session for accurate decision making to ensure safety in school and other contexts.

Dynamics of the splicing factor SRSF6 protein show metastable conformations with potentially druggable sites revealed by Markov state model

The splicing factor SRSF6 has emerged as a promising target for cancer treatment. In order to gain a comprehensive understanding of the structure and dynamics of SRSF6 and identify the potential binding sites of inhibitors, a combined approach of microseconds-time scale molecular dynamics simulations and Markov state models, followed by molecular docking, was employed here. We predicted that SRSF6 protein exhibits a variety of characteristic metastable conformations that are stabilized by specific hydrogen bonds and/or salt bridges formed between the RRM domains and the loop linker. The transitions between the metastable states are in the time scales ranging from nanoseconds to microseconds. For the most populated states, we identified their potential binding pockets. Then we performed molecular docking of the FDA-approved drugs library, and 15 drugs including reproterol were selected as potential hits inhibiting SRSF6. This work provides valuable insights into the structure and dynamics of SRSF6, which will aid in the structure-based drug design targeting SRSF6 to inhibit tumorigenesis.

МОДЕЛЮВАННЯ НАПРУЖЕНО-ДЕФОРМОВАНОГО СТАНУ СИЛОВОЇ ПІДЛОГИ СКЛАДСЬКОГО КОМПЛЕКСУ ДЛЯ РАЦІОНАЛЬНОГО ПРОЕКТУВАННЯ

The paper contains the methods of modeling the stress-strain state of the power industrial floor of the warehouse complex intended for storing products on multi-level racks, taking into account the operation of loading and unloading equipment in free space. Have been developed the finite-element model of stress-strain state of the floor under the action of a complex of dead and leave loads on the example of a real warehouse complex, taking into account the design soil conditions, the location of the foundation elements and the features of the installation of racking systems. Have been checked the design reinforcement, selected based on the results of classical calculations taking into account the equivalent pressure on the floor, using the deformation method for reinforced concrete structures. Have been found that the design reinforcement of the floor slab does not satisfy the strength conditions of the bearing floor under the action of concentrated influences from racking columns. Have been found a rational method of reinforcement and the optimal thickness of the bearing floor by sorting out the constructive options. Have been developed structure recommendations for mandatory cutting of seams on the floor in the area adjacent to the building's bearing columns. Have been recommended to reduce the size of the floor boards by cutting additional deformation joints to reduce the intensity of reinforcement. The rational size of the floor board should not exceed 20 × 20 m. Have been proved that the replacement of the actual concentrated influences from the columns of the racks by equivalent uniformly distributed pressures does not adequately reflect the performance of the floor structure and leads to false under-reinforcements of the bearing plate and, as a result, insufficient strength of the floor structures.

"WAR STATE" AND "WELFARE STATE" SYMBIOSIS IN THE POST-WAR RECONSTRUCTION OF UKRAINE

The purpose of this study is to analyse the impact of the war on social protection and social security in the country, to examine the interdependence between the level of social security of the population and the military power of the state, to develop effective mechanisms for strengthening social protection in Ukraine during the war and its post-war recovery. Methodology. The use of multi-criteria analysis of integral indices such as the index of security threats, the index of refugees and displaced persons, the index of comprehensive national power, as well as the use of formulas for calculating the power of the state, made it possible to trace the impact of the war on the social component, the development of social security, the institutionalisation process of social protection systems, the creation of ministries of national welfare in order to overcome the socio-economic consequences of the war. The results of the study demonstrate the synergistic effect of strengthening the state's defence capabilities, its military strength and increasing the effectiveness of social policy, the level of social security of the country's citizens. Practical implications. The Ukrainian model of state functioning in times of war is defined as a symbiosis, a combination of effective social protection policy and strengthening the country's military power through systematic support of the army: "a strong home front is a strong army". Value/Originality. Russia's full-scale war against sovereign Ukraine, like a litmus test, has revealed the instability of the global system and convincingly proves the need to develop the Ukrainian model of a "social welfare state in wartime" with an emphasis on strengthening the military component.

Resilience and the shift of paradigm in ecology: a new name for an old concept or a different explanatory tool?

In the shift from the balance of nature to the flux of nature paradigm, the concept of resilience has gained great traction in ecology. While it has been suggested that the concept of resilience does not imply a genuine departure from the balance of nature paradigm, I shall argue against this stance. To do so, I first show that the balance of nature paradigm and the related conception of a single-state equilibrium relies on what Eliot Sober has named the "Natural State Model (NSM)", suggesting that the NSM has instead been dismissed in the flux of nature paradigm. I then focus on resilience as the main explanatory concept of the flux paradigm. After distinguishing between two main different understandings of "resilience", namely engineering resilience and ecological resilience, I argue that the former is close to the concept of balance or stabilityand still part of the NSM, while the latter is not. Finally, I claim that ecological resilience is inconsistent with the NSM, concluding that this concept-being incompatible with the NSM-is not part of the balance of nature paradigm but rather a genuinely new explanatory tool.

Dynamic and Steady State Modelling of the Doubly Fed Twin Stator Induction Generator With Core Loss.

This paper presents dynamic and steady state models of the brushless doubly fed twin stator induction machine (BDFTSIM) with emphasis on its use as a generator. The dynamic models are presented in the general reference frame. The models include the effects of core loss on both the stator and the rotor. The frequency on the rotor of the BDFTSIM is much higher than in a standard induction machine so that core losses can not be neglected. The performance analysis indicates the feasibility of the BDFTSIM as a variable speed wind generator

Building Collaborative Capacity through formalized and Imposed Cooperation: The Implementation of Health Care Communities in Norway

Today, the nexus of ´co-ordination – co-production – co-creation´ constitutes the new political prism through which the ´wicked issues´ of the public sector is re-imagined, and by calling forth new cooperative endeavors stressing shared problem solving, the welfare state might signal a shift in mode of governance from New Public Management (NPM) to New Public Governance (NPG). In this paper we inquire into an empirical example from the Norwegian healthcare sector, namely the implementation of healthcare communities (HCCs).
 Public healthcare is an essential part of the Nordic welfare state model. Being a multi-dimensional policy field, it is notoriously characterized by both ´wicked issues´ and complexity – in terms of service provision, organizing and governing. Often patients require several healthcare services from multiple providers. In Norway, healthcare is organized in two main parts, primary (municipalities) and specialized healthcare (central government). While this division in theory should lead to a clear assignment of tasks and responsibilities, it has built-in challenges of lack of continuity of care and the risk of services being fragmented. Furthermore, the NPM-reforms during the last three decades has contributed to organizational fragmentation. Problems of service and organizational fragmentation has served as a core focal point for several health sector reforms in Norway during the last three decades. The latest reform initiative is the implementation of 19 HCCs, where hospital trusts and municipalities, through imposed and formalized cooperation structures are expected to cooperate, as well as co-plan, service provision, aiming to make better, more efficient services, and give patients a more coherent and seamless experience. 
 We are interested in why and how NPG-inspired ideas of collaboration and co-creation are translated and articulated into the specific institutional context of Norwegian healthcare, and whether the HCC reform imply an actual break with the NPM-logics – or rather represents more of a continuation adding an extra reform layer, so to speak. In this paper the following research question guides our inquiry: In which ways does the HCC reform as an expression of the New Public Government paradigm represent a break or continuation with New Public Management logics in the healthcare sector in Norway, and how are the concepts of co-design, co-creation and collaborative capacity framed and constructed as the remedy for fragmentation by the policy makers?
 
 Methodologically, this paper is based on critical discourse analysis of official documents central in the development of the reform, as well as a qualitative analysis of interviews with central and local actors, in addition to a study of relevant public governance literature.

Self-efficacy to stop using drugs in adolescent boys at child development institute (LPKA) Palembang city

Adolescent drug misuse self-efficacy pertains to an individual's ideas regarding their capacity and potential to conquer drug addiction and prevent relapse. The objective of the study was to examine the self-efficacy of male adolescent convicts at Child Development Institute (LPKA) Palembang City in their ability to cease drug use. This study employed a quantitative methodology utilizing a cross-sectional research design. The sample comprised 111 adolescents aged 15-24 who engaged in drug addiction at (LPKA) Palembang City. The independent variables include age, education, knowledge, emotional state, and social modeling, whereas the dependent variable is self-efficacy. The analysis employed univariate, bivariate, and multivariate methods. The findings indicate that 45.9% of the respondents had high self-efficacy, while 54.1% had low self-efficacy. Additionally, there is a significant correlation between the age of the respondents (p=0.004, PR=3.360, 95% CI (1.523-7.413)), their knowledge (p=0.000, PR=8.017, 95%CI (2.976-21.597)), emotional state (p=0.004, PR=3.334, 95%CI (1.515-7.339)), and social modeling (p=0.011, PR =3.333, 95% CI (1.377-8.070)) with their self-efficacy. However, the education level variable (p=0.700, PR=0.790) showed no correlation with self-efficacy. Knowledge emerged as the primary factor influencing self-efficacy (p=0.000, PR=7.153, 95% CI (2.375-21.549)) after accounting for age, social modelling and emotional state. The formation of self-efficacy to cease drug abuse is influenced by a deep understanding of the perils associated with drugs Intensive education from health workers together with LPKA administrators is needed to improve the self-efficacy of adolescent boys who abuse drugs so that they can stop using drugs.

Representation of Protein Dynamics Disentangled by Time-Structure-Based Prior.

Representation learning (RL) is a universal technique for deriving low-dimensional disentangled representations from high-dimensional observations, aiding in a multitude of downstream tasks. RL has been extensively applied to various data types, including images and natural language. Here, we analyze molecular dynamics (MD) simulation data of biomolecules in terms of RL. Currently, state-of-the-art RL techniques, mainly motivated by the variational principle, try to capture slow motions in the representation (latent) space. Here, we propose two methods based on an alternative perspective on the disentanglement in the latent space. By disentanglement, we here mean the separation of underlying factors in the simulation data, aiding in detecting physically important coordinates for conformational transitions. The proposed methods introduce a simple prior that imposes temporal constraints in the latent space, serving as a regularization term to facilitate the capture of disentangled representations of dynamics. Comparison with other methods via the analysis of MD simulation trajectories for alanine dipeptide and chignolin validates that the proposed methods construct Markov state models (MSMs) whose implied time scales are comparable to those of the state-of-the-art methods. Using a measure based on total variation, we quantitatively evaluated that the proposed methods successfully disentangle physically important coordinates, aiding the interpretation of folding/unfolding transitions of chignolin. Overall, our methods provide good representations of complex biomolecular dynamics for downstream tasks, allowing for better interpretations of the conformational transitions.