bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular dynamics simulations of defective carbon nanotubes on the aging and friction properties of nitrile butadiene rubber composites
Authors: Wang Mengjia , Li Yunlong , Qian Cheng , Zhao Jing , Wang Shijie 
Published: November 2022

AbstractThe thermal‐oxidative aging (TOA) and tribological properties of rubber had attracted attention in the petrochemical field. In this study, the mechanical and tribological properties of defect‐free, Stone–Wales (SW), and single adatom (SA) defective carbon nanotubes (CNTs)/nitrile butadiene rubber (NBR) composites were investigated using molecular dynamics simulations. Poly (1,2‐dihydro‐2,2,4‐trimethyl‐quinoline) (antioxidant RD) was added to the composites to analyze their TOA mechanisms. Antioxidant RD provided the best protective effect in SW‐CNTs/RD/NBR composites, and their TOA properties were enhanced. In addition, the Young's modulus, bulk modulus, and shear modulus, friction coefficient, and wear rate of the SW‐CNTs/RD/NBR composites were improved. The effects of SW‐CNTs on the RD/NBR composites were elucidated from a molecular perspective. The surface structures of three groups of CNTs were analyzed, and the SW‐CNTs exhibited a stronger adsorption ability and binding effect. It was determined that the antioxidant RD and NBR could be more stably dispersed between the molecular chains in the SW‐CNTs/RD/NBR composites.
Neighboring Carboxylic Acid Boosts Peroxidase‐Like Property of Metal‐Phenolic Nano‐Networks in Eradicating Streptococcus mutans Biofilms
Authors: Wang Yaran , Zhou Jianan , Yuan Lu , Wu Fan , Xie Lingping , Yan Xiaojian , Li Huaping , Li Yuanfeng , Shi Linqi , Hu Rongdang , Liu Yong 
Published: November 2022

AbstractDeveloping nature‐inspired nanomaterials with enzymatic activity is essential in combating bacterial biofilms. Here, it is reported that incorporating the carboxylic acid in phenolic/Fe nano‐networks can efficiently manipulate their peroxidase‐like activity via the acidic microenvironment and neighboring effect of the carboxyl group. The optimal gallic acid/Fe (GA/Fe) nano‐networks demonstrate highly enzymatic activity in catalyzing H2O2 into oxidative radicals, damaging the cell membrane and extracellular DNA in Streptococcus mutans biofilms. Theoretical calculation suggests that the neighboring carboxyl group can aid the H2O2 adsorption, free radical generation, and catalyst reactivation, resulting in superb catalytic efficiency. Further all‐atom simulation suggests the peroxidation of lipids can increase the cell membrane fluidity and permeability. Also, GA/Fe nano‐networks show great potential in inhibiting tooth decay and treating other biofilm‐associated diseases without affecting the commensal oral flora. This strategy provides a facile and scale‐up way to prepare the enzyme‐like materials and manipulate their enzymatic activity for biomedical applications.
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization
Authors: Zhang Yaolong , Lin Qidong , Jiang Bin 
Published: November 2022

AbstractMachine learning techniques have been widely applied in many fields of chemistry, physics, biology, and materials science. One of the most fruitful applications is machine learning of the complicated multidimensional function of potential energy or related electronic properties from discrete quantum chemical data. In particular, substantial efforts have been dedicated to developing various atomistic neural network (AtNN) representations, which refer to a family of methods expressing the targeted physical quantity as a sum of atomic components represented by atomic NNs. This class of approaches not only fully preserves the physical symmetry of the system but also scales linearly with respect to the size of a system, enabling accurate and efficient chemical dynamics and spectroscopic simulations in complicated systems and even a number of variably sized systems across the phases. In this review, we discuss different strategies in developing highly efficient and representable AtNN potentials, and in generalizing these scalar AtNN models to learn vectorial and tensorial quantities with the correct rotational equivariance. We also review active learning algorithms to generate practical AtNN models and present selected examples of AtNN applications in gas‐surface systems to demonstrate their capabilities of accurately representing both molecular systems and condensed phase systems. We conclude this review by pointing out remaining challenges for the further development of more reliable, transferable, and scalable AtNN representations in more application scenarios.This article is categorized under:Data Science > Artificial Intelligence/Machine LearningMolecular and Statistical Mechanics > Molecular Interactions
Positive Psychology and Buddhism
Authors: Segall Seth Zuihō , Kristeller Jean L. 
Published: November 2022

AbstractBuddhism is a historically and culturally diverse religious and philosophical tradition that offers a positive vision of the human potential for ending suffering and for leading lives that are happy and good. In recent years, ideas drawn from the Buddhist tradition have found their way into Western psychology, informing new ways of understanding and promoting human well-being. These insights and tools include Buddhist ideas (and Buddhist-informed interventions) focused on mindfulness, radical acceptance, loving-kindness and self-compassion, self-transcendence, and the ability to disengage from unwholesome thought processes. In this chapter, we describe the diversity of Buddhist belief and practice, both in Asia and in the West. The core concepts common to distinct Buddhist traditions are reviewed, followed by an analysis of how these concepts relate to key principles of positive psychology. Research on Buddhist insights and intervention is reviewed, and contemporary clinical applications are discussed.
Positive Psychology and Religion/Spirituality Across Cultures in Africa, Asia, and Oceania
Authors: Cowden Richard G. , Counted Victor , Ho Man Yee 
Published: November 2022

AbstractCulturally responsive cross-pollination of positive psychology (PP) and the psychology of religion/spirituality (PRS) has the potential to enrich both subfields and augment their impact. To strengthen the interaction of PP and the PRS beyond the traditional boundaries of the West, this chapter explores the current overlap between these two psychology subfields in Africa, Asia, and Oceania. After providing a brief overview of each region, we apply a systematic approach to identify and evaluate research that intersects PP and the PRS in each region. Our search revealed a total of 128 scholarly articles over the last three decades. Topical emphases were classified into three overarching themes: (a) well-being, (b) character strengths and virtues, and (c) positive adaptation. Although recent growth in publication outputs within each region is an encouraging sign for the next wave of research, the quality of the existing empirical evidence is limited by an overreliance on cross-sectional observational studies. We highlight some of the ways that culturally responsive cross-pollination of PP and the PRS could benefit people living in Africa, Asia, and Oceania. We also offer suggestions for broadening the scope and enhancing research that intersects both subfields in these culturally and religiously diverse regions.
The Scientific Study of Positive Psychology, Religion/Spirituality, and Physical Health
Authors: Masters Kevin S. , Boehm Julia K. , Boylan Jennifer M. , Vagnini Kaitlyn M. , Rush Christina L. 
Published: November 2022

AbstractPossible relations between religion, spirituality, positive psychology, and physical health have interested humans throughout history. Only recently have these relations become the object of scientific study. In this chapter, we conducted a nonsystematic, narrative review of the modest but growing empirical literature, which suggests that positive psychological constructs such as life satisfaction, positive affect, purpose/meaning, and optimism are generally predictive of better physical health and functioning. Similarly, religion and spirituality (R/S) variables including religious service attendance, religious/spiritual coping, religious orientation, and prayer have demonstrated relations with better health outcomes. These relations are sometimes complex and possibly influenced by methodological considerations. Several possible pathways to account for these relationships have been proposed, including behavioral processes, social support, and direct physiological pathways. Whether these relations are causal remains a perplexing question to resolve, due to methodological challenges inherent in the nature of the variables themselves and to the practical difficulties of examining these variables via experimental investigation and longitudinal analysis. The possibility that positive psychology constructs may account for associations between R/S and health deserves further exploration, ideally using experimental and prospective longitudinal methods.
Meaningfulness and Religious/Spiritual Meaning Systems at Work: A Multilevel Framework
Authors: Dik Bryan J. , Alayan Alexandra J. 
Published: November 2022

AbstractIn this chapter, we examine the intersections of positive psychology (in particular, meaningfulness), religious and spiritual meaning systems, and the human experience of working. Psychological research and application related to work have generally taken either an individual perspective (within vocational psychology and career development) or an organizational perspective (within industrial-organizational psychology, management, and organizational behavior), usually contextualized within broader cultural and economic frames. Accordingly, we used a multilevel integrative model to explore factors that influence how religious/spiritual meaning systems can contribute to the experience of meaningfulness at work. This approach accounts for the individual, job, organizational, and societal levels of experience. Researchers are invited to test segments of the model using appropriate statistical techniques such as multilevel modeling. Counselors, human resource professionals, and organizational leaders are encouraged to invite workers to draw from their religious/spiritual meaning systems to inform career decisions and influence organizational policies and goals.
Virtues in Positive Psychology and the Psychology of Religion and Spirituality
Authors: Ratchford Juliette L. , Ming Mason S. , Schnitker Sarah A. 
Published: November 2022

AbstractIn this chapter, we explore the overlap and intersections of research on virtue within the fields of positive psychology and the psychology of religion and spirituality. Research involving the study of virtue in tandem with religion and spirituality is presented, in order to guide future scholarship at the crossroads of positive psychology, religion, and spirituality. Intersections including trait taxonomies, cultural ideals, cultural practices, goal pursuit, context-specific emotions, and narrative identity make virtue research an optimal hub for integration. This chapter is applicable to work in faith communities, psychoeducation, and clinical work. For faith communities, it summarizes empirical research into the ways religion and spirituality can help or undermine virtue development. For people seeking psychoeducation, we outline the history of virtue research in tandem with the psychology of religion and spirituality, providing historical context for understanding virtue development. Finally, for clinical practitioners, we describe the strengths-based model of clinical practice—introduced by humanistic psychology and popularized by positive psychology—which shifted away from the medical model of psychology that dominated the twentieth century.
Measurement at the Intersection of Positive Psychology and the Psychology of Religion/Spirituality
Authors: Hill Peter C. , DiFonzo Nicholas , Jones C. Eric , Bell Justin S. 
Published: November 2022

AbstractA catalogue and exploration of measures at the intersection of virtues and character strengths (VCS) and the psychology of religion/spirituality (R/S) can inform theoretically interesting and practically valuable questions involving the VCS–R/S relationship. We review a select group of measures in the psychology of R/S through the lens of positive psychology’s six core virtues (wisdom/knowledge, courage, humanity, justice, temperance, and transcendence) and 24 character strengths, as articulated by Peterson and Seligman (Character strengths and virtues: a handbook and classification. Oxford University Press, 2004). To accomplish this goal, we examined 200 measures in the psychology of R/S and determined whether or not each of the 24 character strengths is also assessed by the scale. For example, a scale measuring daily spiritual experiences also measures love (a character strength associated with the virtue of humanity), appreciation of beauty and excellence, and gratitude (character strengths of the virtue of transcendence). Additionally, we explore how religious/spiritual context may shape conceptualization and measurement of VCS constructs, thus affording a clearer understanding of both the virtue and the religious/spiritual context. We caution that drawing conclusions without a consideration of the religious/spiritual worldview context of the populations being studied may risk a distorted understanding of VCS. Online access to characterological ratings of 200 religious/spiritual scales is provided.
Methodological Diversity in Positive Psychology and the Psychology of Religion and Spirituality
Authors: Tsang Jo-Ann , Al-Kire Rosemary L. , Davis Edward B. , Alwood Hilary N. , Rowatt Wade C. 
Published: November 2022

AbstractAlthough psychologists were certainly not the first to study flourishing, virtues, spirituality, and religiousness, one of their key contributions has been to examine these constructs using the scientific method. Complex concepts such as gratitude, humility, spirituality, and religiousness present unique challenges to researchers, requiring them to utilize equal doses of scientific rigor and methodological ingenuity. In this chapter, we describe some of these efforts in both positive psychology and the psychology of religion/spirituality (R/S). Specifically, we provide examples of research using correlational cross-sectional data, longitudinal data, experiments, field research, and qualitative and mixed methods. We then discuss the strengths and weaknesses of using each approach to study positive psychological and religious/spiritual constructs. We note some advances in technology that may open new directions for research, and we discuss future directions for the fields, including issues of research transparency and the need for cross-cultural research.
Asymptotic Freeness of Layerwise Jacobians Caused by Invariance of Multilayer Perceptron: The Haar Orthogonal Case
Authors: Collins Benoît , Hayase Tomohiro 
Published: November 2022

AbstractFree Probability Theory (FPT) provides rich knowledge for handling mathematical difficulties caused by random matrices appearing in research related to deep neural networks (DNNs), such as the dynamical isometry, Fisher information matrix, and training dynamics. FPT suits these researches because the DNN’s parameter-Jacobian and input-Jacobian are polynomials of layerwise Jacobians. However, the critical assumption of asymptotic freeness of the layerwise Jacobian has not been proven mathematically so far. The asymptotic freeness assumption plays a fundamental role when propagating spectral distributions through the layers. Haar distributed orthogonal matrices are essential for achieving dynamical isometry. In this work, we prove asymptotic freeness of layerwise Jacobians of multilayer perceptron (MLP) in this case. A key to the proof is an invariance of the MLP. Considering the orthogonal matrices that fix the hidden units in each layer, we replace each layer’s parameter matrix with itself multiplied by the orthogonal matrix, and then the MLP does not change. Furthermore, if the original weights are Haar orthogonal, the Jacobian is also unchanged by this replacement. Lastly, we can replace each weight with a Haar orthogonal random matrix independent of the Jacobian of the activation function using this key fact.
Strict Quantization of Polynomial Poisson Structures
Authors: Barmeier Severin , Schmitt Philipp 
Published: November 2022

AbstractWe show how combinatorial star products can be used to obtain strict deformation quantizations of polynomial Poisson structures on$${\mathbb {R}}^d$$Rd, generalizing known results for constant and linear Poisson structures to polynomial Poisson structures of arbitrary degree. We give several examples of nonlinear Poisson structures and construct explicit formal star products whose deformation parameter can be evaluated to any real value of$$\hbar $$ħ, giving strict quantizations on the space of analytic functions on$${\mathbb {R}}^d$$Rdwith infinite radius of convergence. We also address further questions such as continuity of the classical limit$$\hbar \rightarrow 0$$ħ→0, compatibility with$$^*$$∗-involutions, and the existence of positive linear functionals. The latter can be used to realize the strict quantizations as$$^*$$∗-algebras of operators on a pre-Hilbert space which we demonstrate in a concrete example.
Is there hierarchical generalization in response-effect learning?
Authors: Eichfelder Lea , Franz Volker H. , Janczyk Markus 
Published: November 2022

AbstractIdeomotor theory is an influential approach to understand goal-directed behavior. In this framework, response-effect (R-E) learning is assumed as a prerequisite for voluntary action: Once associations between motor actions and their effects in the environment have been formed, the anticipation of these effects will automatically activate the associated motor pattern. R-E learning is typically investigated with (induction) experiments that comprise an acquisition phase, where R-E associations are presumably learned, and a subsequent test phase, where the previous effects serve as stimuli for a response. While most studies used stimuli in the test phase that were identical to the effects in the acquisition phase, one study reported generalization from exemplars to their superordinate category (Hommel et al., Vis Cogn 10:965–986, 2003, Exp. 1). However, studies on so-called R-E compatibility did not report such generalization. We aimed to conceptually replicate Experiment 1 of Hommel et al. (Vis Cogn 10:965–986, 2003) with a free-choice test phase. While we did observe effects consistent with R-E learning when the effects in the acquisition phase were identical to the stimuli in the test phase, we did not observe evidence for generalization. We discuss this with regard to recent studies suggesting that individual response biases might rather reflect rapidly inferred propositional knowledge instead of learned R-E associations.
Enhanced laboratory x-ray particle tracking velocimetry with newly developed tungsten-coated O(50 μm) tracers
Authors: Parker Jason T. , DeBerardinis Jessica , Mäkiharju Simo A. 
Published: November 2022

AbstractTracer particles designed specifically for X-ray particle tracking and imaging velocimetry (XPTV and XPIV) are necessary to widen the range of flows that can be studied with these techniques. In this study, we demonstrate in-lab XPTV using new, custom-designed O(50 μm) diameter tungsten-coated hollow carbon spheres and a single energy threshold photon counting detector. To the best knowledge of the authors, these are the first O(50 μm) tracer particles to be developed specifically for X-ray particle velocimetry. To explore the measurement quality enhancement enabled by the new tracer particles and photon counting detector, a well understood Poiseuille pipe flow is measured. The data show agreement with the analytical solution for the depth-averaged velocity profile. The experiment also shows that the tungsten-coated particles achieve higher contrast and are better localized than previously available silver-coated particles, making faster and more precise measurements attainable. The particles are manufactured with a readily scalable chemical vapor deposition process. We further show that laboratory XPTV is practical with currently available energy-resolving photon counting detectors (PCDs), despite their presently lower spatiotemporal resolution compared to scintillating detectors. This finding suggests that energy-thresholding identification of different classes of tracers is feasible, further motivating the exploration of the X-ray tracer particle design space. The latest generation of PCDs is incorporating multiple energy thresholds, and has higher count rate limits. In the near future one could potentially expand on the work presented and track multiple tracer species and scalar fields simultaneously.
Deep learning in drug discovery: an integrative review and future challenges
Authors: Askr Heba , Elgeldawi Enas , Aboul Ella Heba , Elshaier Yaseen A. M. M. , Gomaa Mamdouh M. , Hassanien Aboul Ella 
Published: November 2022

AbstractRecently, using artificial intelligence (AI) in drug discovery has received much attention since it significantly shortens the time and cost of developing new drugs. Deep learning (DL)-based approaches are increasingly being used in all stages of drug development as DL technology advances, and drug-related data grows. Therefore, this paper presents a systematic Literature review (SLR) that integrates the recent DL technologies and applications in drug discovery Including, drug–target interactions (DTIs), drug–drug similarity interactions (DDIs), drug sensitivity and responsiveness, and drug-side effect predictions. We present a review of more than 300 articles between 2000 and 2022. The benchmark data sets, the databases, and the evaluation measures are also presented. In addition, this paper provides an overview of how explainable AI (XAI) supports drug discovery problems. The drug dosing optimization and success stories are discussed as well. Finally, digital twining (DT) and open issues are suggested as future research challenges for drug discovery problems. Challenges to be addressed, future research directions are identified, and an extensive bibliography is also included.
The Silver Sword and the New Windmill Series: The Legacy of Ian and Anne Serraillier
Authors: West Elizabeth 
Published: November 2022

AbstractIan Serraillier is best remembered for his children’s book, The Silver Sword, first published in 1956. However, along with his wife Anne, he was also instrumental in creating The New Windmill Series, an imprint of Heinemann Educational Books, and one of the first collections of teenage fiction aimed for the education market. This article discusses the way in which Serraillier’s ideological beliefs, rooted in his Quaker faith, can be traced not only through his nuanced depiction of children displaced by war in The Silver Sword, but also in his objectives for the New Windmill list. It explores the Serrailliers’ progressive approach to the provision of reading material for young people moving towards adulthood, and their early understanding of the need to broach the contested and complex boundaries between children’s and adults’ fiction. The New Windmill Series was created in 1949 and the Serrailliers remained the list’s editors and driving force for over thirty years, throughout a period of great sociological and political change. Both The Silver Sword and the books selected for The New Windmill list reflect the way in which attitudes towards the sharing of difficult truths and challenging ideas with this audience changed for ever during this time, due in no small part to the work of visionary authors and editors such as the Serrailliers.