bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficiency comparison of extraction methods for the determination of 11 of the 16 USEPA priority polycyclic aromatic hydrocarbons in water matrices: Sources of origin and ecological risk assessment
Authors: Ndwabu Sinayo , Malungana Mncedisi , Mahlambi Precious 
Published: February 2024

Abstract
As a result of their toxicity, ease of analysis, and environmental occurrence, 16 polycyclic aromatic hydrocarbons (PAHs) were chosen as priority pollutants by the USEPA. Few studies have been conducted to assess the levels of PAHs in South Africa, especially KwaZulu Natal province, and no work has been done in the selected study area. Therefore, this study aimed to evaluate the levels of such PAHs in river water and wastewater samples and evaluate their source and ecological risk. The status of these PAHs in the South African environment has not been investigated fully, which is a gap this study intended to fill. The PAHs were determined using solid-phase extraction (SPE) and dispersive liquid–liquid microextraction (DLLME) methods. The optimization and validation of these methods indicated that both methods can be used for the extraction of PAHs in liquid samples. This is because of the acceptable %recovery of 72.1%–118% for SPE and 70.7%–88.4% for DLLME with a %RSD less than 10% (indicating high precision) that was obtained. The limit of detection and limit of quantification ranged from 5.0 to 18 ng/L and 6.0–20 ng/L for SPE and from 10 to 44 ng/L and 11 to 63 ng/L for DLLME. These results demonstrated that SPE is more accurate and sensitive than DLLME, which was also confirmed by statistical analysis. The PAH concentration levels ranged from not detected (nd) to 1046 ng/L in river water and nd to 778 ng/L in wastewater samples with naphthalene demonstrating dominance over all other PAHs in both water matrices. The PAHs were found to be of petrogenic origin and posed low ecological risk on average. Integr Environ Assess Manag 2024;20:1598–1610. © 2024 The Authors. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC).
Key Points
The river exhibited higher levels of polycyclic aromatic hydrocarbons (PAHs) contamination than the wastewater and naphthalene dominating both environments. The PAHs in the investigated areas are a result of petrogenic sources. All PAHs demonstrated a low ecological risk to the surrounding environment except for acenaphthylene and fluorene in College Road (CR) and anthracene in all the sampling sites. The outcome of this study encourages the need for regulatory control over the PAHs.
Osseointegration of implant surfaces in metabolic syndrome and type‐2 diabetes mellitus
Authors: Bergamo Edmara T. P. , de Oliveira Paula G. F. P. , Campos Tiago M. B. , Bonfante Estevam A. , Tovar Nick , Boczar Daniel , Nayak Vasudev Vivekanand , Coelho Paulo G. , Witek Lukasz 
Published: February 2024

AbstractThis in vivo study evaluated the bone healing response around endosteal implants with varying surface topography/chemistry in a preclinical, large transitional model induced with metabolic syndrome (MS) and type‐2 diabetes mellitus (T2DM). Fifteen Göttingen minipigs were randomly distributed into two groups: (i) control (normal diet, n = 5) and (ii) O/MS (cafeteria diet for obesity induction, n = 10). Following obesity induction, five minipigs from the obese/metabolic syndrome (O/MS) group were further allocated, randomly, into the third experimental group: (iii) T2DM (cafeteria diet + streptozotocin). Implants with different surface topography/chemistry: (i) dual acid‐etched (DAE) and (ii) nano‐hydroxyapatite coating over the DAE surface (NANO), were placed into the right ilium of the subjects and allowed to heal for 4 weeks. Histomorphometric evaluation of bone‐to‐implant contact (%BIC) and bone area fraction occupancy (%BAFO) within implant threads were performed using histomicrographs. Implants with NANO surface presented significantly higher %BIC (~26%) and %BAFO (~35%) relative to implants with DAE surface (%BIC = ~14% and %BAFO = ~28%, p < .025). Data as a function of systemic condition presented significantly higher %BIC (~28%) and %BAFO (~42%) in the control group compared with the metabolically compromised groups (O/MS: %BIC = 14.35% and %BAFO = 26.24%, p < .021; T2DM: %BIC = 17.91% and %BAFO = 26.12%, p < .021) with no significant difference between O/MS and T2DM (p > .05). Statistical evaluation considering both factors demonstrated significantly higher %BIC and %BAFO for the NANO surface relative to DAE implant, independent of systemic condition (p < .05). The gain increase of %BIC and %BAFO for the NANO compared with DAE was more pronounced in O/MS and T2DM subjects. Osseointegration parameters were significantly reduced in metabolically compromised subjects compared with healthy subjects. Nanostructured hydroxyapatite‐coated surfaces improved osseointegration relative to DAE, regardless of systemic condition.
Reinforcement learning for in silico determination of adsorbate—substrate structures
Authors: Lourenço Maicon Pierre , Hostaš Jiří , Bellinger Colin , Tchagang Alain , Salahub Dennis R. 
Published: February 2024

AbstractReinforcement learning (RL) methods have helped to define the state of the art in the field of modern artificial intelligence, mostly after the breakthrough involving AlphaGo and the discovery of novel algorithms. In this work, we present a RL method, based on Q‐learning, for the structural determination of adsorbate@substrate models in silico, where the minimization of the energy landscape resulting from adsorbate interactions with a substrate is made by actions on states (translations and rotations) chosen from an agent's policy. The proposed RL method is implemented in an early version of the reinforcement learning software for materials design and discovery (RLMaterial), developed in Python3.x. RLMaterial interfaces with deMon2k, DFTB+, ORCA, and Quantum Espresso codes to compute the adsorbate@substrate energies. The RL method was applied for the structural determination of (i) the amino acid glycine and (ii) 2‐amino‐acetaldehyde, both interacting with a boron nitride (BN) monolayer, (iii) host‐guest interactions between phenylboronic acid and β‐cyclodextrin and (iv) ammonia on naphthalene. Density functional tight binding calculations were used to build the complex search surfaces with a reasonably low computational cost for systems (i)–(iii) and DFT for system (iv). Artificial neural network and gradient boosting regression techniques were employed to approximate the Q‐matrix or Q‐table for better decision making (policy) on next actions. Finally, we have developed a transfer‐learning protocol within the RL framework that allows learning from one chemical system and transferring the experience to another, as well as from different DFT or DFTB levels.
Racism and violence in policing: Perspectives from a juvenile prison
Authors: Fix Rebecca L. 
Published: February 2024

AbstractFollowing recent events involving racism and violence in policing, the current study sought to understand factors associated with support for related social movements and worries about personal, family, and peer safety. Data were from 78 currently incarcerated young people (M = 16.5 years; 31% Black) and 20 juvenile prison staff (M = 40.3 years; 72% Black) via online surveys. A comparable proportion of young people (47.3%) and staff (47.4%) reported participating in the Black Lives Matter movement. Among young people, prior experiences with police were significantly associated with support for social movements and worries about safety concerning racism and violence in policing. Among staff, race, ethnicity, sexual orientation, and racial and ethnic identity were significantly associated with social movement support and worries about safety. Civic education and interventions to promote racial and ethnic identity may promote support for systemic change and buffer against worries about racism and violence in policing.
Enhancing bioelectricity generation from wastewater in microbial fuel cells using carbon nanomaterials
Authors: Attia Yasser A , Samer Mohamed , Mohamed Mahmoud SM , Salah Mohamed , Moustafa Elshaimaa , Hameed R M Abdel , Elsayed Hassan , Abdelsalam Essam M 
Published: February 2024

AbstractBACKGROUNDMicrobial fuel cells (MFCs) offer a promising approach for treating wastewater and generating electrical energy simultaneously. However, their implementation in wastewater treatment plants is hindered by the limited electricity generation, often attributed to the electrolyte's high resistance. This study aimed to improve bioelectricity generation in MFCs by adding nanomaterials to the electrolyte to enhance conductivity.RESULTSThree types of nanomaterials – carbon nanotubes (CNTs), graphitic carbon nitride (g‐C3N4), and reduced graphene oxide (r‐GO) – were synthesized and addition to the electrolyte at a concentration of 50 mg in 1.5 L. MFC performance was evaluated, employed a hydraulic retention time (HRT) of 140 h, and compared to a control with no nanomaterials added. The addition of nanomaterials significantly improved MFC performance. Compared to the control, the MFCs with CNTs, g‐C3N4, and r‐GO exhibited higher voltage: 1.301 V (CNTs), 1.286 V (g‐C3N4), 1.280 V (r‐GO) versus 0.570 V (control); increased power density: 14.11 mW m−3 (CNTs), 13.78 mW m−3 (g‐C3N4), 13.66 mW m−3 (r‐GO) versus 2.71 mW m−3 (control); enhanced areal power density: 21.06 mW m−2 (CNTs), 20.57 mW m−2 (g‐C3N4), 20.39 mW m−2 (r‐GO) versus 4.04 mW m−2 (control); and improved coulombic efficiency: 19.43% (CNTs), 19.19% (g‐C3N4), 19.11% (r‐GO) versus 8.54% (control).CONCLUSIONIncorporating nanomaterials into the MFC electrolyte significantly increased bioelectricity generation by 5.21 times and coulombic efficiency by 2.28 times compared to the control. This improvement is attributed to the high specific surface area of the nanomaterials, which facilitates the adhesion and growth of microorganisms around the anode, enhancing direct electron transfer. © 2024 Society of Chemical Industry (SCI).
Synthesis and biological evaluation of 3‐hydroxypyrazoles as aquaporin 9 inhibitors
Authors: Selvi Subramani , Kannan Arun , Jayaraj John M. , Selvi Thangavel , Karthikeyan Muthusamy , Prahalathan Chidambaram , Sampath Natarajan , Srinivasan Kannupal 
Published: February 2024

AbstractA series of 3‐hydroxypyrazole derivatives have been synthesized by a base‐promoted reaction of nitro‐substituted donor–acceptor cyclopropanes with hydrazines. The synthesized compounds have been investigated for their ability to inhibit aquaporin 9 (AQP9) in rat Leydig cells (LC‐540). The protein data bank structure for AQP9 was predicted using homology modeling; and the protein–ligand interaction for the synthesized hydroxyl pyrazole derivatives were analyzed using molecular modeling and docking studies. The results of in silico analyses showed that compound 5b had a higher binding affinity with AQP9 than other compounds. Further, in vitro studies conducted in LC‐540 cells confirmed that compound 5b effectively inhibits AQP9. Hence, compound 5b may be used as an inhibitor in enhancing our understanding of AQP9 function, and in the treatment of several diseases.
Understanding the variation in offender behaviour and risk factors in cases of homicide perpetrated against the UK homeless population between the years 2000 and 2022
Authors: Ross Ellie , Synnott John , Ioannou Maria , Ashton Sally‐Ann , Tunsi Abdulmenam 
Published: February 2024

AbstractThe homeless population remains understudied, and their victimisation is unreported, especially homeless victims of homicide. With the number of people faced with homelessness increasing, the heightened rates of victimisation for violent crimes throughout this population becomes even more concerning. A review of the literature revealed an absence of meaningful research beyond basic descriptive statistics of rates of homeless homicide in the UK. The current study explores the behavioural variation and risk factors associated with the victims and perpetrators of 19 cases of homeless homicide in the UK. A content analysis was first conducted to derive 22 case variables. Smallest Space Analysis was then employed to analyse the cases according to the variables selected. The themes produced in the SSA output were comparable to that of Canter's Victim Role Model: Victim as Object, Victim as Person and Victim as Vehicle. The current study lays a foundation for developing an understanding of the variation in behaviour across cases of homeless homicide and may serve to inform preventative measures.
Synergistic effects of anthropogenic disturbances on giant pandas
Authors: Pu Guanhua , Feng Bin , Huang Yaohua , Zhang Jindong , Yin Huakang , Yang Shuai , Fu Liqiang , Zhou Caiquan , Bai Wenke 
Published: February 2024

AbstractLivestock grazing and the collection of bamboo shoots are the main threats to giant panda (Ailuropoda melanoleuca) habitat in the Liangshan Mountains in China. It is important to clarify the effect of these disturbances to the giant panda to formulate targeted management policies. Based on species distribution models and daily activity models, we investigated the effects of livestock grazing and bamboo shoot collection on giant pandas from May 2021 to July 2022. Our results indicated the giant panda's suitable habitat in the reserve covered 51.83 km2(15.02% of the reserve area). Grazing and bamboo shoot collection led to losses of 19.08 km2and 7.68 km2of suitable habitat, respectively. Together, the 2 activities resulted in a loss of 28.35 km2of suitable habitat, which was more than half of the area of panda habitat. The areas of suitable habitat for giant pandas significantly overlapped with the areas affected by both disturbances. Giant pandas did not show significant differences in daily activity rhythms under a single disturbance, but the daily activity rhythms of giant pandas differed when we compared the area combining the 2 disturbances with the undisturbed area. Our study reveals that the anthropogenic disturbances in the reserve have varying effects on the suitable habitat range and daily activity rhythm of giant pandas and evidence of a synergistic effect. Therefore, when formulating relevant conservation policies, it is important to fully evaluate the extent and characteristics of anthropogenic disturbances in shaping the population distribution and habitat preferences of the giant panda and other wildlife to enhance the efficacy of conservation management practices.
A framework for quantification and integration of green development of cultivated land in China: From the perspective of adaptability‐vitality‐resistance
Authors: Niu Shandong , Lyu Xiao , Gu Guozheng , Peng Wenlong , Wang Yanan , Xue Ping , Solodovnikov Sergey Yu 
Published: February 2024

AbstractExploring the green development of cultivated land (GDCL) and solving the problem of “high consumption and high pollution” caused by the traditional model are of great significance for achieving sustainable use of cultivated land and green agricultural growth. However, the existing consensus on action lacks theoretical support and quantitative analysis. To this end, the objective of this study was to develop a new multidimensional framework considering as an integrated capacity to adaptability‐vitality‐resistance (A‐V‐R) assess GDCL according to the essential requirement of green development. The analytical framework and evaluation system proposed in this study are expected to provide empirical support for the green transition of cultivated land use in China or worldwide. This study determines spatiotemporal differentiation and influencing mechanism of GDCL in China from 2000 to 2020. The results demonstrated that the GDCL level of China was low and characterized by a W‐shaped fluctuation. The regional difference in GDCL is greater than that within the regions and the evolution of different types of regions showed significant path dependence and spatiotemporal inertia. The reason behind this phenomenon is that agricultural technology and socioeconomic development factors such as agricultural mechanization level, urban–rural income equity index and extensively influenced GDCL in different regions. The interaction among driving factors forms a complex multi‐resultant force to construct a comprehensive action mechanism at the GDCL level driven by demand, economy, technology, and ecology. Therefore, this study suggests coordinating the relationship between technological progress, technological diffusion, agricultural total factor productivity, and the GDCL path, in order to effectively reduce the internal and external contradictions of GDCL.
Dichromatic Soliton‐Molecule Compounds in Mode‐Locked Fiber Lasers
Authors: Cui Yudong , Yao Xiankun , Hao Xiang , Yang Qing , Chen Daru , Zhang Yusheng , Liu Xu , Sun Zhipei , Malomed Boris A. 
Published: February 2024

AbstractSoliton “molecules”, i.e., bound states of two or several solitons, represent a fundamental concept, which manifests itself in various nonlinear systems. They are dynamically similar to chemical molecules, attracting great interest to fundamental studies and offering potential applications (such as multilevel encoding of optical data). Here, the study demonstrates a novel dichromatic soliton‐molecule compounds (DSMC) built as a hybrid bound state of multiple bound soliton pulses carried by two wavelengths in a fiber laser. The DSMCs are maintained by two different binding mechanisms, viz., the self‐phase modulation (SPM) interaction between temporal solitons at the same wavelength, mediated by their tails, and the cross‐phase modulation (XPM) interaction between solitons at different wavelengths. They also exhibit unique temporal and spectral vibration profiles. Both static DSMCs and ones with robust internal vibrations are generated experimentally in the fiber laser, and numerically as solutions of the corresponding dissipative nonlinear model. The findings reported here expand the concept of soliton molecules and further promote their similarity to chemical molecules.
Low carbon cities pilot, executive environmental cognition, and enterprise green technology innovation
Authors: Xiao Deheng , Dong Shuman , Wang Jianlong 
Published: February 2024

AbstractThe potential of the low carbon city pilot (LCCP) to foster enterprise green technology innovation (EGTI) is contingent upon enhancing the quality of urban development, improving the ecological environment, and ultimately achieving the objective of “double carbon” reduction. Due to this, this article uses data from Chinese A‐share listed businesses in Shanghai and Shenzhen from 2009 to 2021 to investigate the effect of LCCP on EGTI. It is found that LCCP significantly contributes to EGTI, and a number of robustness tests later, this finding remains valid. The mechanism analysis confirms that LCCP promotes EGTI by weakening economic policy uncertainty and increasing firms' R&D investment. Through the heterogeneity analysis, this paper explores that optimizing corporate staff structure, increasing media attention, and increasing government subsidies are effective paths to promote EGTI development with LCCP. The moderating effect confirms that executives' environmental cognition plays a positive moderating role between LCCP and EGTI. This paper enriches the related research on the evaluation of the effect of low‐carbon pilots and provides important policy insights for promoting the development of corporate green transformation.
Discrete null field equation methods for solving Laplace's equation: Boundary layer computations
Authors: Zhang Li‐Ping , Li Zi‐Cai , Lee Ming‐Gong , Huang Hung‐Tsai 
Published: February 2024

AbstractConsider Dirichlet problems of Laplace's equation in a bounded simply‐connected domain , and use the null field equation (NFE) of Green's representation formulation, where the source nodes are located on a pseudo‐boundary outside but not close to its boundary . Simple algorithms are proposed in this article by using the central rule for the NFE, and the normal derivatives of the solutions on the boundary can be easily obtained. These algorithms are called the discrete null field equation method (DNFEM) because the collocation equations are, indeed, the direct discrete form of the NFE. The bounds of the condition number are like those by the method of fundamental solutions (MFS) yielding the exponential growth as the number of unknowns increases. One trouble of the DNFEM is the near singularity of integrations for the solutions in boundary layers in Green's representation formulation. The traditional BEM also suffers from the same trouble. To deal with the near singularity, quadrature by expansions and the sinh transformation are often used. To handle this trouble, however, we develop two kinds of new techniques: (I) the interpolation techniques by Taylor's formulas with piecewise ‐degree polynomials and the Fourier series, and (II) the mini‐rules of integrals, such as the mini‐Simpson's and the mini‐Gaussian rules. Error analysis is made for technique I to achieve optimal convergence rates. Numerical experiments are carried out for disk domains to support the theoretical analysis made. The numerical performance of the DNFEM is excellent for disk domains to compete with the MFS. The errors with can be obtained by combination algorithms, which are satisfactory for most engineering problems. In summary, the new simple DNFEM is based on the NFE, which is different from the boundary element method (BEM). The theoretical basis in error and stability has been established in this article. One trouble in seeking the numerical solutions in boundary layers has been handled well; this is also an important contribution to the BEM. Besides, numerical experiments are encouraging. Hence the DNFEM is promising, and it may become a new boundary method for scientific/engineering computing.
New quadratic/serendipity finite volume element solutions on arbitrary triangular/quadrilateral meshes
Authors: Zhou Yanhui 
Published: February 2024

AbstractBy postprocessing quadratic and eight‐node serendipity finite element solutions on arbitrary triangular and quadrilateral meshes, we obtain new quadratic/serendipity finite volume element solutions for solving anisotropic diffusion equations. The postprocessing procedure is implemented in each element independently, and we only need to solve a 6‐by‐6 (resp. 8‐by‐8) local linear algebraic system for triangular (resp. quadrilateral) element. The novelty of this paper is that, by designing some new quadratic dual meshes, and adding six/eight special constructed element‐wise bubble functions to quadratic/serendipity finite element solutions, we prove that the postprocessed solutions satisfy local conservation property on the new dual meshes. In particular, for any full anisotropic diffusion tensor, arbitrary triangular and quadrilateral meshes, we present a general framework to prove the existence and uniqueness of new quadratic/serendipity finite volume element solutions, which is better than some existing ones. That is, the existing theoretical results are improved, especially we extend the traditional rectangular assumption to arbitrary convex quadrilateral mesh. As a byproduct, we also prove that the new solutions converge to exact solution with optimal convergence rates under and norms on primal arbitrary triangular/quasi–parallelogram meshes. Finally, several numerical examples are carried out to validate the theoretical findings.