Structure Theory Research Articles

Model test study on the mechanical response of the deep buried tunnel lining

Deep-buried tunnels with weak surrounding rock are frequently encountered issues in traffic engineering. It plays an important role in the excavation process and the project operation. This paper applies the theoretical analysis and laboratory test related to four different conditions in terms of their thickness to determine the mechanical response of deep-buried tunnel lining. Then, the energy dissipative structure theory is employed to explain the experimental results. This paper has made the following achievements: firstly, it is found that the toughness of the secondary lining was found to be often the most important indicator of tunnel safety, with better-toughness linings having higher tensile strength and crack resistance. Secondly, it suggests that the inclusion of steel reinforcement in the concrete lining can effectively improve the secondary lining toughness. Finally, it proves that the more ductile liner had more energy, higher load-carrying capacity, and was better able to maintain the overall stability of the structure.

A new "gold standard": Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing.

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the "gold standard" CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

"I Am from the Ghetto, I Am Black, I Live in the Slum and They Think: Why Bother with Her?" - Racism in Seeking Help Experiences for Domestic Violence in Brazil.

Despite the majority of Brazilians identifying as black, racial disparities are significant. Black women encounter disproportionate difficulties, with greater rates of homicide, unemployment, and poverty. After the Maria da Penha Law (2006), which is regarded as one of the most comprehensive laws to address domestic violence, there has been a notable increase in femicide among black women and a decrease in cases among white women. This paper aims to analyze the differences between white and black survivors of domestic violence in terms of the access and support they received from the violence against women multi agency network in the city of São Paulo, Brazil. To this end, in-depth interviews (IDI) were conducted with nine white and nine black women who were seeking help in the justice system in June of 2018. The IDI were analyzed under critical path and structural racism theories, in order to understand how inequality markers such as race might affect the institutional response to the survivor's help seeking. The results indicated that black women received less information and support while seeking institutional help, as they faced more obstacles compared to white women. Among the interviewees critical paths, the access to the services was denied by providers 13 times for black women in contrast with 1 access denial for white women-also considering cases that discontinued the needed assistance due to institutional violence. The observed obstacles lived by black women in the multiagency network not only resulted in the path for these women toward support being longer but in many cases being repeated unsuccessfully multiple times. This study concludes that thus all women face obstacles while seeking help in formal institutions, black women may face greater barriers in this path due to how structural racism is reproduced in the services that should guarantee rights.

Learning QM/MM potential using equivariant multiscale model.

The machine learning (ML) method emerges as an efficient and precise surrogate model for high-level electronic structure theory. Its application has been limited to closed chemical systems without considering external potentials from the surrounding environment. To address this limitation and incorporate the influence of external potentials, polarization effects, and long-range interactions between a chemical system and its environment, the first two terms of the Taylor expansion of an electrostatic operator have been used as extra input to the existing ML model to represent the electrostatic environments. However, high-order electrostatic interaction is often essential to account for external potentials from the environment. The existing models based only on invariant features cannot capture significant distribution patterns of the external potentials. Here, we propose a novel ML model that includes high-order terms of the Taylor expansion of an electrostatic operator and uses an equivariant model, which can generate a high-order tensor covariant with rotations as a base model. Therefore, we can use the multipole-expansion equation to derive a useful representation by accounting for polarization and intermolecular interaction. Moreover, to deal with long-range interactions, we follow the same strategy adopted to derive long-range interactions between a target system and its environment media. Our model achieves higher prediction accuracy and transferability among various environment media with these modifications.

Synthesis, structural, spectral, Anticancer activity, and density functional theory investigations of 2- [hydrazinylidene(phenyl)methyl]pyridine

The condensation reaction of equimolar amounts of 2-benzoylpyridine and hydrazine hydrate to produce hydrazone, 2- [hydrazinylidene(phenyl)methyl]pyridine (HPMP) with a mass spectral peak at m/z = 197. The compound showed 15N NMR peaks at 330.79, 306.64, and 110.45 ppm due to CN (azomethine), pyridine nitrogen and —NH2 nitrogen atoms. The crystal structure data, IR, and Raman studies were correlated with DFT/B3LYP/6–311++G(d,p) calculations. The compound exhibited strong fluorescence at 592 and 481 nm when excited at 290 and 210 nm, respectively. NBO Fock matrix analyses indicated the existence of different π and π* energy levels, and the molecule can undergo internal charge transfer and vibrational relaxation. The IC-50 value for HPMP was found to be 62.5 µg/ml against the MCF-7 breast cancer cell line as shown by the MTT assay. The IC-50 value for HPMP was higher than the standard doxorubicin but expected to have fewer side effects. Fluorescence microscopy analyses showed significant cell mortality compared to that of the control. The NH2 group in HPMP has been shown to interact with Asp73 (A) (2.89 Å) and ASM46 (A) (2.90 Å) through H-bonding with the DNA gyrase protein (Protein ID: 1KZN). The other selected protein residues were made hydrophobic by pyridine and phenyl rings to inactivate DNA gyrase protein. Therefore, HPMP can be used as an anticancer drug and for optical LED applications.

The Results of Evolution, Wisdom, and Identity of Indigo-Dyed Fabric in Northeastern (Isan) Thailand

This qualitative research aims to study the evaluation, wisdom, and identity of indigo-dyed fabric in Northeastern (Isan) Thailand. The cultural inheritance concept, the beliefs associated with textile wisdom concept, the wisdom concept, the cultural diffusion theory, the evolution theory, the structural functionalism theory, and the identity theory were used as theoretical frameworks. Data were collected from documents and fieldwork using research instruments including surveys, and interviews. Descriptive analysis was used to analyse and present this data. The study revealed the extensive history of Isan indigo-dyed fabric, tracing its evolution from 1897 to 2022, which can be divided into four distinct periods: 1) Emergence of evidence in Isan (1897–1941); 2) Decline (1942–1969); 3) Revival (1970–2016); and 4) Transition into the creative economy (2017–2022). Wisdom surrounding indigo-dyed fabric was explored across four dimensions: 1) Production process, 2) Functions, 3) Patterns, and 4) Beliefs. The identity of Isan indigo-dyed fabric was classified into three main categories: 1) Individual identity, encompassing the production process and beliefs; 2) Collective identity, which includes colours, patterns, and usages or functions; and 3) Sociocultural identity, embodied by the discourse “World of Indigo” shaped by societal and cultural acceptance. These findings underscored the pivotal role of social changes in facilitating the inheritance and preservation of wisdom. Therefore, transforming indigo-dyed fabric into a product of economic significance with widespread acceptance, ultimately solidifying its status as a cultural heritage.

Ethnic Conflict Resolution in Post-Conflict Societies in Bosnia

Purpose: The aim of the study was to analyze ethnic conflict resolution in post-conflict societies in Bosnia. Methodology: This study adopted a desk methodology. A desk study research design is commonly known as secondary data collection. This is basically collecting data from existing resources preferably because of its low cost advantage as compared to a field research. Our current study looked into already published studies and reports as the data was easily accessed through online journals and libraries. Findings: Studies on ethnic conflict resolution in post-conflict Bosnia emphasize intergroup dialogue, economic development, and transitional justice. Contact initiatives foster trust, while economic empowerment reduces tensions. Truth and reconciliation processes acknowledge past wrongs, and diaspora involvement aids peacebuilding. Unique Contribution to Theory, Practice and Policy: Identity theory, contact theory & structural violence theory may be used to anchor future studies on ethnic conflict resolution in post-conflict societies in Bosnia. Practitioners should prioritize initiatives that promote interethnic dialogue, reconciliation, and community engagement at the grassroots level. Policymakers must prioritize inclusive governance structures that ensure the meaningful participation of all ethnic groups in decision-making processes.

Structural Impediments Impacting Early-Career Women of Color STEM Faculty Careers

Women of Color faculty continue to experience many challenges in their careers, especially in the science, technology, engineering, and mathematics (STEM) fields. As such, more research is needed that considers structural issues inhibiting their success. Using structuration theory and critical race feminism as a conceptual framework, we conducted semi-structured interviews with 19 faculty and administrators in STEM departments at higher education institutions to investigate their perceptions of structural impediments impacting early-career Women of Color STEM faculty careers. Our findings revealed the need to establish policies that are clear, documented, and transparent. Additionally, incremental approaches to tenure and promotion evaluations should be reconsidered, especially when this approach may position Women of Color faculty to appear as if they are underperforming, when the opposite may be true. Furthermore, as higher education institutions endeavor to diversify the professoriate, this study is significant in enabling institutions and STEM departments to be aware of systemic issues confronting them to make significant inroads in retaining and advancing Women of Color faculty in these disciplines.

The construction of the normative persuasion of social and environmental reporting regulation

Purpose This study aims to understand why some social and environmental reporting (SER) regulations are more successful than others in modifying collective corporate reporting behaviour and expectations. More specifically, it presents a qualitative and historically informed exploration of the construction of the enabling conditions for corporate adoption of SER regulation in a national context. Design/methodology/approach Drawing on insights from structuration theory and the sociological approach to legal studies, the authors examined the normative persuasion of the first regulation in Spain requiring firms to disclose social and environmental information in a stand-alone report: Article 39 of the Spanish Sustainable Economy Law. The case study is based primarily on 38 semi-structured interviews with relevant actors involved in this SER regulation from 2008 to 2014. Other sources such as legal and policy documents, historical documents, books, press reports and field notes from attendance at technical meetings related to the phenomenon under study help inform and complement the analysis of the interviews. Findings The analysis reveals that the agency of regulators, regulatees and other relevant actors involved in the SER regulation led to the law becoming a dead letter. However, only by examining the structural circumstances, shaped by history and socio-economic context, can the authors understand how the normative persuasion of law is constructed or undermined. Research limitations/implications The study underscores the importance of the national context in developing corporate social responsibility (CSR) regulation and the crucial role of history. The results of this research also suggest that significant progress towards a more transformative CSR regulation cannot be achieved without the support of enabling structures/ Practical implications Recent SER regulations (European Corporate Sustainability Reporting Directive and IFRS sustainability standards, to mention those that are gaining most traction) may not achieve sufficient compliance if those responsible for drafting them do not ensure that the conditions for the emergence of regulatory persuasion are met. Regulators must therefore have a profound understanding of how these conditions are constructed as part of a historical process inextricably linked to the social structures of the environment in which the law is to be applied. Social implications The study reveals the changing landscape of corporate social responsibility, where scientists, academics, NGO activists and civil society organisations struggle to gain some agency in a field populated by actors, such as trade unions or employers, who were constitutive of Western industrial liberal democracies. Originality/value This study presents an in-depth and historically grounded analysis of the dynamics involved in creating the conditions that lead to successful SER legislation in a national context.

Investigating the varying relevance of CSR dimensions on firm leverage: The implications for internationalized firms

We empirically investigate the varying role of CSR dimensions such as community, diversity, employee relations, environment, human rights, and product on US firms’ leverage. Overall CSR performance and dimensions relating to diversity, employee relations and environment are negatively associated to firm leverage, implying easier access to equity financing. Contrastingly, the human rights dimension is positively associated to firm leverage. For internationalized firms, particularly operating in non-environmentally sensitive industries, the relationship is however reversed for overall CSR performance and dimensions related to diversity, employee relations and environment, while community performance is negatively associated to firm leverage. Drawing on the stakeholder theory of capital structure and stakeholder salience, we highlight the heterogeneous consequences of CSR dimensions as channels that both enable and limit access to equity financing. Our results are robust to alternative explanations and proxies and highlight the need for managing specific CSR dimension performance, the more so when operating multi-nationally.

Collapse analysis and robustness assessment of dropped-story steel frame structures based on structural vulnerability theory

ABSTRACT This paper proposes an improved analysis method based on the theory of structural vulnerability, which incorporates structural redundancy and comprehensively analyzes structural vulnerability and robustness by considering the changes in structural stiffness and redundancy after damage to structural members under conventional loading. The improved method takes into account the changes in the strain energy of the structure after the damage of the structural members, which can be more in line with the actual situation of continuity collapse, and solves the complex process of traditional structural vulnerability theory that requires clustering and unclustering, greatly reducing the workload as well as solving the problem of not being able to find the critical members of the structure. The improved method is used to analyze the vulnerability of a 5-story dropped-story steel frame structure, to find the critical members of the structure based on the test data simulated by ABAQUS, to evaluate the robustness, and to propose improvement measures. The results show that the improved vulnerability assessment method is more reasonable and effective and can be applied to different steel frame structures.

Converging many-body perturbation theory for ab-initio nuclear structure: Brillouin-Wigner perturbation series for closed-shell nuclei

Convergence aspects of nuclear many-body perturbation theory for ground states of closed-shell nuclei are explored using a Brillouin-Wigner formulation with a new vertex function enabling high-order calculations. A general formalism for Hamiltonian partitioning and a convergence criterion for the perturbation series are proposed. Analytical derivations show that with optimal partitioning, the convergence criterion for ground states can always be satisfied. This feature attributes to the variational principle and does not depend on the choice of an internucleon interaction or a many-body basis. Numerical calculations of the ground state energies of He4 and O16 with Daejeon16 and a bare N3LO potential in both harmonic-oscillator and Hartree-Fock bases confirm this finding.

Transverse compression of a thin elastic disc

The mathematical formulations for transverse compression of a thin elastic disc are considered, including various boundary conditions along the faces of the disc. The mixed boundary conditions corresponding to the loading by normal stresses in absence of sliding are studied in detail. These conditions support an explicit solution in a Fourier series for the boundary layers localised near the edge of the disc and also do not assume making use of the Saint-Venant principle underlying the traditional asymptotic theory for thin elastic structures. As an example, an axisymmetric problem is studied. Along with the leading order solution for a plane boundary layer, a two-term outer expansion is derived. The latter is expressed through the derivatives of the prescribed stresses. Generalisations of the developed approach are addressed.

Quantifying pore structure heterogeneity of shale samples after solvent extraction following anhydrous and hydrous pyrolysis

Heterogeneity is an important pore structure characteristic of shale formations that can impact reservoir transport properties. To better understand the heterogeneity intrinsic to the shale pore structure, gas adsorption and multifractal theory were combined to analyze data from artificially matured shale samples under both anhydrous and hydrous pyrolysis conditions. We compared two sets of samples: one that was kept intact (not treated with organic solvent), and the other set that was treated with an organic solvent to remove any liquid petroleum that was produced during the pyrolysis process. The results revealed differences in the pore structure parameters of the aliquots under these two pyrolysis conditions as well as treated vs. intact. Furthermore, at the same pyrolysis temperature, the disparity in surface area and pore volume before and after extraction of petroleum was found to be greater with anhydrous compared to hydrous pyrolysis conditions. Regardless of the pyrolysis conditions, when the pyrolysis temperature is under 400 °C, pore structural heterogeneity following extraction of petroleum is often small compared to the situation when yield is still present in the pores. As a result, the movable oil under both maturity routes can increase pore structure heterogeneity. Considering the results, when analyzing shale adsorption data for pore structure heterogeneity, experimental design would have an impact on the final outcome and data interpretation. This is the first study that investigates the effect of the movable oil and solvent extraction process on pore structure heterogeneity in relation to the thermal evolution of shale in the presence and absence of water.

Enabling Highly Efficient Neodymium Luminescence for Near‐Infrared Phosphor‐Converted Light‐Emitting Diode Applications

Near‐infrared (NIR) phosphors have been widely used in biomedical applications based on their deep tissue penetration. However, the lack of blue‐pumped NIR phosphors with emission ranges beyond 1000 nm has greatly limited the development of NIR phosphor‐converted light‐emitting diodes (pc‐LEDs). Herein, a facile way to boost the luminescence efficiency and thermal stability by introducing the promoters of Ce3+ and Na+ into Nd3+‐doped SrS NIR phosphor is demonstrated, thus achieving light emitting at 850–1500 nm with a peak wavelength of ≈1070 nm. Through sensitization by the allowed 4f → 5d transition of Ce3+, the SrS: Nd3+ phosphors are excitable by using a commercial blue LED, attributing to the effective energy transfer between Nd3+ and Ce3+. Besides, the structural analysis and density functional theory calculations reveal the lattice distortion mechanism and geometry of doping ions contributed to the weakened thermal quenching effect and the increasing of internal quantum efficiency. The optimized NIR phosphor luminescence intensity remains at 91.8% of the initial intensity at 393 K, and the internal quantum efficiency increases to 42.8% from 31.7% of the sample without Na+ doping. The present exploration of Nd3+‐doped NIR phosphors will provide a reference for designing NIR pc‐LEDs with enhanced properties.

Crowds and Smiles: Visual Opportunity Structures and the Communication of European Political Leaders During the COVID-19 Pandemic

ABSTRACT The growing interest in political leaders’ visual communication often emphasizes specific visual features without focusing on the driving factors behind these strategies. Our study introduces the Visual Opportunity Structure (VOS) theory, aiming to explain the use of specific visual elements based on their suitability within the socio-political context. We examined the COVID-19 pandemic, analyzing a large dataset (N = 73,379) of Instagram posts by 28 European national party leaders coded through automatic facial and emotional recognition algorithms. The findings reveal a negative link between the use of inappropriate visual features during pandemic waves, like depicting happiness and groups of people, and the severity of the pandemic’s impact. Political leaders significantly reduce these inappropriate visuals during severe waves, reintroducing them in calmer periods. This trend is particularly pronounced among government party leaders. Our research not only unveils a pattern in the visual communication tactics used by political figures during the pandemic but also provides deeper insights into how visual strategies align with the broader context. By shedding light on these nuances, the study contributes to a more comprehensive understanding of visual political communication online.

Tinned: A symbolic library for response theory and high-order derivatives.

A symbolic C++ library-Tinned-has been developed for symbolic differentiation and manipulation in response theory. By recognizing different key building blocks in the density matrix-based (Thorvaldsen et al., J. Chem. Phys. 2008, 129, 214108) and coupled-cluster response theories, we have implemented their corresponding C++ symbolic classes, including but not limited to one- and two-electron operators, exchange-correlation energy and potential, and coupled-cluster operator. Formulas of response theory can be well expressed in terms of the symbolic classes in the library Tinned. Their high-order perturbation-strength derivatives can be straightforwardly computed and extracted afterwards for numerical evaluation. The library Tinned will greatly facilitate the development work of response theory and may lead to a unified framework for response theory at different levels of electronic structure theory.

Structuration theory perspective of Big Data in a typical South African municipality

Background: Big Data, sourced from various digital sources, offers valuable insights for better decision-making, and organisations are implementing Big Data technologies to improve their services. This article is about how the City of Tshwane (CoT), a South African metropolitan municipality is using data collected from its various information and communication technology (ICT) projects to improve decision-making.Objectives: The study aims to identify the type of Big Data generated by South African municipalities and to establish ways in which knowledge, expertise and suitable management techniques impact the efficient application of Big Data in these municipalities.Method: A qualitative approach, a case study method and Semi-structured interviews were deemed fit to collect data while thematic analysis was employed to identify patterns and themes associated with participants’ experiences. Structuration Theory was used to analyse existing social structures that govern how Big Data is used in the CoT.Results: There is a lack of data integration and a Big Data management system in the CoT. However, the CoT is ready to embrace Big Data and it is currently establishing a unit to effectively analyse collected data.Conclusion: Big Data’s potential for developing effective data management systems has garnered significant attention in the public sector and the CoT is also ready to fully adopt and implement these technologies.Contribution: South African municipalities can effectively utilise Big data by establishing skilled staff, good infrastructure and suitable policies for efficient data generation and interpretation.

Pyrene Functionalized Norbornadiene-Quadricyclane Fluorescent Photoswitches: Characterization of their Spectral Properties and Application in Imaging of Amyloid Beta Plaques.

This study presents the synthesis and characterization of two fluorescent norbornadiene (NBD) photoswitches, each incorporating two conjugated pyrene units. Expanding on the limited repertoire of reported photoswitchable fluorescent NBDs, we explore their properties with a focus on applications in bioimaging of amyloid beta (Aβ) plaques. While the fluorescence emission of the NBD decreases upon photoisomerization, aligning with what has been previously reported, for the first time we observed luminescence after irradiation of the quadricyclane (QC) isomer. We deduce how the observed emission is induced by photoisomerization to the excited state of the parent isomer (NBD) which is then the emitting species. Thorough characterizations including NMR, UV-Vis, fluorescence, X-ray structural analysis and density functional theory (DFT) calculations provide a comprehensive understanding of these systems. Notably, one NBD-QC system exhibits exceptional durability. Additionally, these molecules serve as effective fluorescent stains targeting Aβ plaques in situ, with observed NBD/QC switching within the plaques. Molecular docking simulations explore NBD interactions with amyloid, unveiling novel binding modes. These insights mark a crucial advancement in the comprehension and design of future photochromic NBDs for bioimaging applications and beyond, emphasizing their potential in studying and addressing protein aggregates.

Structure and Function Analysis of the Legend of the Losung Stone in a Thousand Goa in Banuarea Village

This study discusses the legend of Batu Losung, one of the folk prose stories originating from Banuarea village, Pakkat District, Humbang Hasundutan Regency, North Sumatra Province. This study discusses the analysis of the structure and function of the legend of losung, aiming to describe the intrinsic elements, the basic concepts of folklore function theory. The method used in analyzing this research problem is a qualitative method that is descriptive with field research techniques. This research uses structural theory that examines the intrinsic elements proposed by Nurgiyantoro, and function theory proposed by Wiliam R, Bascom. The results showed that there are (7) seven intrinsic elements, namely: 1) Theme: The Legend of Batu Losung A sacred place and believed by the community as a place to mix natural ingredients can cure all diseases in the human body. 2) The plot contained in the legend of Batu Losung is a forward plot because the story begins with the beginning to the end. 3) Setting: The setting is in Banuarea Village, at home, in a resting hut in the field, the time setting is in ancient times, the next day, afternoon, afternoon, the social setting in this legend is believed by the community to be a sacred place and the result of concoction of herbs that can be accepted and trusted by the community. 4) characters in the story include; Simanullang clan, Simanullang's wife, Raja, Tiur, and Saut. 5) The point of view in folklore of the legend of Batu Losung is the third person telling someone else's story. 6) linkage style. 7) The mandate of the legend of Batu Losung is mutual respect and mutual affection. The concept of the theory of the function of losung in research there are (4) four functions: 1) as a form of entertainment, 2) as a means of cultural validation, 3) as an educational tool, 4) as a means of validating cultural institutions. This legend has characteristics similar to myth, but is considered sacred, played by humans although sometimes assisted by supernatural beings. From the results of the discussion that it can be concluded that the legend of the losung stone tells about an old man named Simanullang who found the losung stone, which is an irregular long rectangle with a black to gray color, and has three stones, the three stones have different sizes. The losung stone is estimated to be more than a century old and until now it is still left alone and around the area of the losung stone has been restricted because it is not arbitrary to enter the place of the losung stone. The legend of Batu Losung is classified as a local legend and belongs to oral folklore. Keywords: legend of losung stone, structure, folklore.