bluuebunny/crossref_metadata_2025 huggingface dataset:
Building a sustainability in a two-echelon closed loop supply chains: a mathematical approach for permissible delay in payment and backlogging
Authors: Lashgari Mohsen , Sadjadi Seyed Jafar , Taleizadeh Ata Allah , Heydari Mahdi
Published: July 2022

This paper develops a supply chain framework where payments take place with permissible delays. Unlike other studies, the supply chain is modelled as a closed-loop system, in which returning the products is incorporated into classical supply chain models and the full backorder is permitted. Among the most important research questions is the order amount of chain members to maximize Retailer delays and the profit chains. The study determines the portion of the time interval in which inventory system experiences shortage and determines the optimal replenishment time and the frequency. Ultimately, it was shown that, if the delay from the supplier to the retailer increases, the chain profit also increases. For all three proposed models, a closed-form solution is developed and a solution algorithm is presented. Applying the coordinated model considerably increases the total profit earned by the whole SC as well as all SC members. An example of our model is a bottle supplier for the drink producer. Another example is military oriented. Furthermore, the study elaborates the feasibility of the suggested models by means of some numerical examples and discusses the results using sensitivity analysis.
Optimal injection attack strategy for cyber-physical systems: a dynamic feedback approach
Authors: Gao Sheng , Zhang Hao , Wang Zhuping , Huang Chao
Published: July 2022

This paper investigates the system security problem of cyber-physical systems (CPSs), which is not only more practical but also more significant to deal with than the detecting faults problem. The purpose of this paper is to find an optimal attack strategy that maximizes the output error of the attacked system with low energy consumption. Based on a general model of linear time-invariant systems and a key technical lemma, a new optimal attack strategy for the meticulously designed false data injection attack is constructed. It is worth mentioning that compared with the existing model-based attack strategies, the designed one is more general and the corresponding attack strategy is more easily implemented when system states and external input are inaccessible. Key to overcoming the inaccessible information, a dynamic observer in the form of Luenberger is constructed. Finally, a networked magnetic levitation steel ball movement system is applied to illustrate the effectiveness of the proposed scheme.
Physical layer security techniques for data transmission for future wireless networks
Authors: Shi Weiping , Jiang Xinyi , Hu Jinsong , Abdelgader Abdeldime Mohamed Salih , Teng Yin , Wang Yang , He Hangjia , Dong Rongen , Shu Feng , Wang Jiangzhou
Published: July 2022

The broadcast nature of wireless communication systems makes wireless transmission extremely susceptible to eavesdropping and even malicious interference. Physical layer security technology can effectively protect the private information sent by the transmitter from being listened to by illegal eavesdroppers, thus ensuring the privacy and security of communication between the transmitter and legitimate users. Thus, the main design goal of physical layer security is to increase the performance difference between the link of the legitimate receiver and that of the eavesdropper using well-designed transmission schemes. The development of mobile communication presents new challenges to physical layer security research. This paper provides a survey of the physical layer security research on various promising mobile technologies from secure key generation and keyless techniques, including secure key generation, directional modulation (DM), spatial modulation (SM), covert communication, and intelligent reflecting surface (IRS)-aided communication. Finally, the future topics and the unresolved technical challenges are presented in physical layer security for mobile communications.
Cystic pancreatic neoplasms in a tertiary gastroenterologic referral center: Evaluation of the diagnostic accuracy of endoscopic ultrasound, progression rate and malignancy rate in a large unicentric cohort
Authors: Schedel Joerg , Kaess Maximilian , Schorr Wolfgang , Brookman-Amissah Dominic , Alqahtan Saleh , Pech Oliver
Published: July 2022

Introduction Cystic pancreatic neoplasms (CPN) are frequently diagnosed due to better diagnostic techniques and patients becoming older. However, diagnostic accuracy of endoscopic ultrasound (EUS) and value of follow-up are still unclear.

Material and Methods The aim of our retrospective study was to investigate the frequency of different cystic pancreatic neoplasms (intraductal papillary mucinous neoplasm [IPMN], serous and mucinous cystadenoma, solid pseudopapillary neoplasia), diagnostic accuracy, size progression, and rate of malignancy using EUS in a tertiary reference center in Germany. Between January 1, 2012 and December 31, 2018, 455 patients were diagnosed with cystic pancreatic lesions (798 EUS examinations).

Results Endoscopic ultrasound diagnosed 223 patients with cystic pancreatic neoplasms, including 138 (61.9%) patients with branch duct IPMN, 16 (7.2%) with main duct IPMN, and five (2.2%) with mixed-type IPMN. In the largest subgroup of branch duct IPMN, cysts were size progressive in 20 patients (38.5%). Fine needle aspiration (FNA) was performed in 21 patients, and confirmed the suspected diagnosis in 12/21 patients. 28 surgical resections were performed, in 7/28 patients (25%), high-grade dysplasia or cancer was diagnosed. Endoscopic ultrasound diagnosis of serous and mucinous cystic pancreatic neoplasms was correct in 68.4%.

Conclusions Endoscopic ultrasound differential diagnosis of CPNs is challenging. Even in a tertiary expert center, differentiation of serous and mucinous cystic neoplasia is not guaranteed. Relevant size progression of CPN, however, is rare, as is the rate of malignancy. The data of this study suggest that morphologic criteria to assess pancreatic cysts alone are not sufficient to allow a clear diagnosis. Hence, for the improved assessment of pancreatic cysts, EUS should be combined with additional tests and techniques such as MRT/MRCP, contrast-enhanced EUS, and/or FNA/fine needle biopsy including fluid analysis. The combination and correlation of imaging studies with EUS findings is mandatory.
Versorgung von Patienten/innen mit einer durch nichttuberkulöse Mykobakterien verursachten Lungenerkrankung in Deutschland – ein transsektorales patientenorientiertes Versorgungskonzept
Authors: Welte Tobias , Dinkel Julien , Maurer Florian , Richter Elvira , Rohde Gernot , Schwarz Carsten , Taube Christian , Diel Roland
Published: July 2022

Einleitung Die heutige Versorgungssituation von Patienten mit einer durch nichttuberkulöse Mykobakterien verursachten Lungenerkrankung (NTM-LD) in Deutschland ist durch eine späte Diagnose, eine zumeist schlechte Prognose, vorzeitige Behandlungsabbrüche und hohe Folgekosten gekennzeichnet. V.a. bedingt durch eine erhöhte Anzahl von Krankenhausaufenthalten, sind die GKV-relevanten direkten Kosten (9.093,20 € Patient/Jahr) gegenüber typischen zugrundeliegenden Erkrankungen (z.B. Asthma: 706,00 € Patient/Jahr) erhöht. Ursachen einer Fehlversorgung sind eine unzureichende Differenzialdiagnostik, zumeist fehlende Überweiserstrukturen sowie eine eingeschränkte transsektorale Kommunikation aufgrund fehlender Vergütungsstrukturen. Die Befolgung von Behandlungsempfehlungen ist oft unzureichend und erschwert zusätzlich eine ausreichende, zweckmäßige und wirtschaftliche Versorgung.

Methodik Zur Entwicklung des Versorgungskonzeptes wurden relevante Fachgesellschaften und Patientenorganisationen zur Versorgungssituation von NTM-LD befragt. Darauf folgend wurden 20 NTM-LD-Patienten, 5 niedergelassene Pneumologen und 8 Experten zur Ermittlung des derzeitigen Patientenweges in einem explorativen qualitativen Gespräch interviewt. Auf Grundlage der gewonnen Erkenntnisse wurde das vorliegende Versorgungskonzept durch die Autoren in einem Expertengremium entwickelt.

Ergebnis Regionale Kompetenzzentren sollen Expertise bündeln und die Versorgungsqualität durch routinemäßige Konsultation und Einbeziehung in die Diagnose, Entscheidung der Behandlungsbedürftigkeit, Therapieeinleitung, Kontrolluntersuchungen und Feststellung des Therapieerfolges sowie durch eine adäquate Nachverfolgung der Patienten sicherstellen. Der überweisende Pneumologe wird weiterhin fallspezifisch die wohnortnahe Therapiebegleitung in einem präferierten Konzept der gemeinsamen Versorgung („shared-care“) übernehmen. Die Etablierung von klaren Überweiserstrukturen und Fallidentifikationskriterien helfen den niedergelassenen Leistungserbringern, Patienten unter Risiko frühzeitig in das Versorgungssystem einzubeziehen. Patienten und Pneumologen ohne spezielle NTM-Expertise müssen auf die Versorgungswege und die Schwere von NTM-LD sensibilisiert werden.

Fazit Der erhöhten Morbidität und Mortalität von NTM-LD-Patienten muss mit einem patientenorientierten, interdisziplinären und transsektoralen Versorgungskonzept begegnet werden. Für ein bundesweites Pilotprojekt einer optimierten Versorgung von NTM-LD-Patienten wird daher ein Versorgungssystem mit klaren Überweiserstrukturen und Behandlungsabläufen vorgeschlagen
The Effects of the Hybrid Telerehabilitation Exercise Program in
Inactive University Students during COVID-19 Pandemic – A Randomized
Controlled Study
Authors: Özer Aysel Yildiz , Şenocak Emre , Aybey Buse Nur , Tolmaci Leonid , Sürmeli Şahzenan , Özmen İpek , Polat Mine Gülden
Published: July 2022

Background/Aim The need for alternative methods to prevent
physical inactivity and related problems is increasing day by day due to the
prevalence of physical inactivity among university students, especially in the
pandemic. This study aimed to investigate the effects of a hybrid
telerehabilitation exercise program on the physical inactivity, poor sleep
quality and physio-mental negativities caused by the pandemic in university
students.

Materials and Methods The study was completed with sixty-three physically
inactive students with poor sleep quality, divided into two groups. The
physiotherapist made all assessments at baseline and after the 6-week for both
groups. Assessments consisted of Pittsburgh Sleep Quality Index (PSQI), Beck
Depression Inventory (BDI), Short Form-12 (SF-12), and International Physical
Activity Questionnaire-Short Form (IPAQ-SF). While no exercise program was
applied to the control group, one session synchronous exercise training and one
session control education were given to the exercise group. After two
synchronous training sessions, the exercise group asynchronously continued the
exercise program including indoor walking, flexibility and strengthening
exercises for 6 weeks.

Results According to inter-groups analysis, PSQI (p=0.026), BDI
(p=0.037), SF-12 Mental (p=0.007), and IPAQ-sitting
(p=0.003) of the exercise group had significant differences compared to
the control. Also, the exercise group's PSQI, BDI, SF-12, and
IPAQ-sitting time were p<0.001, while no change was observed in the
control group in the within-group analysis (p>0.05).

Conclusion Hybrid telerehabilitation exercise programs are a valuable,
simple, and practical tool to improve sleep quality, prevent inactivity, develop
and protect mental health among university students. Encouraging physically
inactive people to engage in such methods may be one of the primary preventive
approach to prevent the future negative consequences.
Construction of Spiropyrroloindolines by Dearomative [3+2]-Cycloaddition of Indoles with Oxindole-Embedded Azaoxyallyl ­Cations
Authors: Saha Jaideep , Singh Bandana , Bera Tishyasoumya , Singh Vinod P. , Priyasha Priyasha , Das Dinabandhu
Published: July 2022

A dearomative [3+2]-cycloaddition reaction of oxindole-embedded azaoxyallyl cations with indoles at the C3 position has been developed. The use of this new class of azaoxyallyl cation species in the reaction permits access to more-elaborate hexahydropyrrolo[2,3-b]indole moieties that contain a spiro-oxindole ring. The transformation displays a broad substrate scope and good regio- and stereoselectivity for the cycloaddition step. Several observations suggested that this class of azaoxyallyl cations can display a different reactivity pattern from those of commonly employed azaoxyallyl cation systems.
Immune Checkpoint Inhibitor Therapy in Neuroendocrine Tumors
Authors: Gubbi Sriram , Vijayvergia Namrata , Yu Jian Q , Klubo-Gwiezdzinska Joanna , Koch Christian A.
Published: July 2022

Neuroendocrine tumors (NETs) occur in various regions of the body and present with complex clinical and biochemical phenotypes. The molecular underpinnings that give rise to such varied manifestations have not been completely deciphered. The management of neuroendocrine tumors (NETs) involves surgery, locoregional therapy, and/or systemic therapy. Several forms of systemic therapy, including platinum-based chemotherapy, temozolomide/capecitabine, tyrosine kinase inhibitors, mTOR inhibitors, and peptide receptor radionuclide therapy have been extensively studied and implemented in the treatment of NETs. However, the potential of immune checkpoint inhibitor (ICI) therapy as an option in the management of NETs has only recently garnered attention. Till date, it is not clear whether ICI therapy holds any distinctive advantage in terms of efficacy or safety when compared to other available systemic therapies for NETs. Identifying the characteristics of NETs that would make them (better) respond to ICIs has been challenging. This review provides a summary of the current evidence on the value of ICI therapy in the management of ICIs and discusses the potential areas for future research.
Comparison of Monitored Anesthesia Care with Propofol Versus Dexmedetomidine for Awake Craniotomy: A Retrospective study
Authors: Thakkar Keta , Mariappan Ramamani , Prabhu Krishna , Yadav Bijesh , Singh Georgene
Published: July 2022

Background Anesthetic agents used for awake craniotomy should be safe, short-acting, titratable, and provide an adequate level of sedation and analgesia, along with facilitating adequate neurological assessment during the functional testing. Our study aims to review the efficacy and safety profile, along with the potential for neurophysiological monitoring, of two commonly used anesthetic regimens, i.e., propofol and dexmedetomidine.

Methods After the Ethics Committee approval, a retrospective analysis of 51 patients who underwent awake craniotomy for brain tumor excision over a period of 7 years was done. Those who received monitored anesthesia care (MAC) were divided into two groups, namely, Group P for that received propofol, and Group D that received dexmedetomidine and their hemodynamic profile, perioperative complications, neuromonitoring techniques, and postoperative course was noted from the records.

Results A total of 31 patients were administered MAC with propofol and 20 with dexmedetomidine. The baseline demographic data, duration of surgery, intensive care unit (ICU), and hospital stay were comparable between the two. The hemodynamic profile as assessed by the heart rate and blood pressure was also comparable. The incidence of intraoperative seizures was found to be less in Group P, though. Episodes of transient desaturation were observed more in Group P (9.7%) than in Group D (5%), but none of the patients required conversion to general anesthesia. Direct cortical stimulation was satisfactorily elicited in 80% in Group P and 85% in Group D.

Conclusion MAC with propofol and dexmedetomidine are acceptable techniques with comparable hemodynamic profile, intraoperative and postoperative complications, and potential for neurophysiological monitoring.
Capitalizing on the uniqueness of international business: Towards a theory of place, space, and organization
Authors: Beugelsdijk Sjoerd
Published: July 2022

The field of international business (IB) has been successful in developing a unique body of knowledge on the multinational corporation and on country-level contexts. A recurring debate concerns its claim to uniqueness, and to associated scholarly characteristics that distinguish IB from other fields of research. I discuss what makes IB research unique by looking at what IB theory can explain and predict. To that end, I leverage key theoretical arguments and empirical insights to advance an understanding of IB centered around a firm’s ability to create added value in more than one location. I introduce a stylized model of the multi-locational firm embedded in multiple business systems characterized by equifinality. As a result of the qualitative disjunctures that separate one place from another, multi-locational firms are confronted with additional managerial and organizational challenges. These challenges are rooted in the process of “othering”. Theorizing on the critical constructs of place, space, and organization, I argue that IB offers the most generalizable approach to understanding firms doing business in more than one location. IB’s ultimate uniqueness lies in the potential of advancing a general theory of the firm in space.
The foundations of Shockley's equation for the average electron–hole-pair creation energy in semiconductors
Authors: Pantelides Sokrates T. , Walker D. Greg , Reaz Mahmud , Fischetti Massimo V. , Schrimpf Ronald D.
Published: July 2022

Energetic carriers in semiconductors thermalize by impact-ionization, which generates electron–hole pairs (EHPs), and by energy losses to phonons. The average EHP creation energy is typically about three times the energy gap. In 1960, Shockley derived a simple equation for the average EHP creation energy with a single free parameter that fits experimental values for a wide range of materials, but the underlying assumptions, as stated, have been widely criticized as lacking justification. Modified expressions derived by improved approximations have been proposed but do not fare better. Here, we revisit the foundations of Shockley's equation and provide a robust justification for the kinetic-energy component as a model averaging procedure and then apply a similar procedure to the phonon component of the equation. The phonon result retains Shockley's form, but the interpretation and justification are now on par with those of the kinetic-energy term. The single-parameter fit to the data remains unchanged, i.e., the present analysis accounts for the exceptional applicability of Shockley's equation.
Photothermal radiometry methods in materials science and applied chemical research
Authors: Fomina Polina S. , Proskurnin Mikhail A.
Published: July 2022

In this Review, the main techniques of the photothermal radiometry family with their varieties (modulated and pulsed photothermal radiometry and infrared photocarrier radiometry) and related methods (infrared thermography) are considered from the viewpoints of their specific features and application in chemical research and related disciplines. The basics of the methods and their technical implementation are briefly described. The focus of the paper is to examine the possibilities of photothermal radiometry methods—as techniques combining molecular spectroscopy and thermal characterization—physical and analytical chemistry, materials sciences, and biomedical research. The Review discusses the techniques of photothermal radiometry that find their applications in the various fields of the materials science like investigation of the thermal and structural properties of materials, defectoscopy, and dynamics of thermal processes. It also discusses the techniques that are used in the applied chemical research, in the evaluation of the optical properties at molecular or substance levels and the assessment of various substances including biomaterials. The outlooks of the further development in this area are briefly discussed.
Electron mobility in ordered
β
-(AlxGa1−x)2O3 alloys from first-principles
Authors: Duan Xinlei , Wang Tianyu , Fu Zhiwei , Yang Jia-Yue , Liu Linhua
Published: July 2022

Alloying Ga2O3 with Al2O3 yields diverse structural phases with distinctive optoelectronic properties, making them promising candidates for ultrawide bandgap semiconductors in next-generation power electronics. Yet, there is a lack of sound knowledge of the carrier dynamics in the (AlxGa1−x)2O3 alloys due to their structural complexity. Herein, we focus on the ordered β-(AlxGa1−x)2O3 alloys, predict their carrier mobility, and determine the intrinsic electron mobility limit based on solving linearized Boltzmann transport equations from first principles. The predicted electron mobility for ordered β-(Al0.25Ga0.75)2O3 and β-(Al0.5Ga0.5)2O3 alloys at 300 K, respectively, is 103.6 and 80.60 cm2/V s, demonstrating excellent agreement with literature experiments. Such low electron mobility is limited by the intrinsically strong polar optical phonon (POP) scattering process. As the Al content further increases, the alloy's electron mobility further reduces mainly due to the enlarged Pauling ionicity, Fröhlich coupling constant, and POP scattering. This work provides physical insight into the carrier dynamics in ordered β-(AlxGa1−x)2O3 alloys and seeks to improve the electron mobility for potential applications in high-power electronics.
Effect of solid support and membrane tension on adsorption and lateral interaction of amphipathic peptides
Authors: Kondrashov Oleg V. , Akimov Sergey A.
Published: July 2022

A wide class of antimicrobial amphipathic peptides is aimed to selectively form through pores in bacterial membranes. The partial incorporation of the peptides into the lipid monolayer leads to elastic deformation of the membrane. The deformation influences both the adsorption of the peptides and their lateral interaction. Detailed study of pore formation mechanisms requires an accurate determination of the surface concentration of the peptides at their given bulk concentration. Widely used methods to register the adsorption are atomic force microscopy (AFM), surface plasmon resonance refractometry (SPRR), and inner field compensation (IFC). AFM and SPRR utilize membranes deposited onto a solid support, while IFC operates with model membranes under substantial lateral tension. Here, we theoretically studied the effect of the solid support and lateral tension on the elastic deformations of the membrane induced by partially incorporated amphipathic peptides and thus on the peptide adsorption energy and lateral interaction. We demonstrated that, under conditions typical for AFM, SPRR, and IFC, the adsorption energy can increase by up to 1.5 kBT per peptide leading to about 4 times decreased surface concentration as compared to free-standing tensionless membranes. In addition, the effective lateral size of the peptide molecule increases by about 10%, which can have an impact on the quantitative description of the adsorption isotherms. Our results allow estimating the effects of the solid support and lateral tension on the adsorption and interaction of amphipathic peptides at the membrane surface and taking them into account in interpretation of experimental observations.
Charge transport behaviors in a multi-gated WSe2/MoS2 heterojunction
Authors: Yang Maolong , Lu Yao , Zhang Qiancui , Han Zhao , Zhang Yichi , Liu Maliang , Zhang Ningning , Hu Huiyong , Wang Liming
Published: July 2022

Heterojunctions and multi-gated structures facilitate the fabrication of high-performance and multifunctional transistors. Here, a WSe2/MoS2 heterojunction structure transistor with a back gate and two top gates is proposed. The back gate controls the carrier transport of the entire heterojunction channel, and the top gates independently control the carrier transports of MoS2 or WSe2 channels. The rectification direction of the heterojunction device could be reversed, and the rectification ratio could be modulated from 10−4 to 104 by changing the back-gate voltage. In addition, an evident negative-differential transconductance phenomenon with a current peak and a current valley are observed in the back-gate transfer characteristic curve, which results from the different control ability of the same gate voltage to the Fermi levels in MoS2 and WSe2. The current peak can be obviously modulated and eliminated by the MoS2 top gate, while the WSe2 top gate can control the position of the current valley from −8 to +12 V, which clearly supports the heterostructure energy band model. Moreover, the diversity of output states under multi-gate modulation makes applications in logic circuits possible. These results demonstrate the potential of this approach for the development of next-generation electronic functional devices.
Vertical ferroelectric thin-film transistor array with a 10-nm gate length for high-density three-dimensional memory applications
Authors: Kim Ik-Jyae , Kim Min-Kyu , Lee Jang-Sik
Published: July 2022

Hafnia-based ferroelectric thin-film transistors (FeTFTs) are regarded as promising candidates for future nonvolatile memory devices owing to their low power consumption, high operational speed, and complementary metal–oxide–semiconductor compatibility. However, the scalability of hafnia-based materials and the feasibility of three-dimensional (3D) device fabrication should be confirmed for ultrahigh-density memory applications. In this work, we demonstrate that FeTFTs can be scaled down to a 10-nm dimension using the vertical structure with a hafnia-based ferroelectric gate insulating layer and an oxide semiconductor channel. We show that such vertical FeTFTs can be operated with an effective device size of 0.005 μm2, a fast operation speed of <100 ns, and a high endurance of 108 cycles. Additionally, the string-level NAND operation is demonstrated using the vertical FeTFT array. Finally, device simulation confirms the possibility of ultrahigh-density 3D ferroelectric NAND with 200 gate stacks. These results demonstrate the ultrahigh scalability of FeTFTs as a promising candidate for next-generation 3D nonvolatile memory.
Giant room temperature magnetocaloric response in a (MnNiSi)1−x(FeNiGa)x system
Authors: Ghosh Subrata , Samanta Saheli , Sridhar Mohanty J. , Sinha Jayee , Mandal Kalyan
Published: July 2022

The coincidence of magnetic and structural transitions near room temperature is observed in (MnNiSi)1−x(FeNiGa)x (x = 0.16 and 0.17) systems, which leads to a coupled magnetostructural transition (MST) from a high-temperature paramagnetic Ni2In-type hexagonal phase to a low-temperature ferromagnetic TiNiSi-type orthorhombic phase associated with a substantial change in magnetization and a large change in structural unit cell volume, and thus, across MST, a giant magnetocaloric effect is obtained in these systems. The alloys with x = 0.16 and 0.17 are observed to show a giant isothermal magnetic entropy change (ΔSM) of about −26.2 and −63.2 J kg−1 K−1, accompanied with a large relative cooling power of about 220.1 and 264.5 J/kg, respectively, due to a magnetic field change (μ0ΔH) of 5 T only. Moreover, the material with x = 0.16 and 0.17 shows a large temperature average magnetic entropy change of about −21.64 and −34.4 J kg−1 K−1 over a temperature span of 10 K due to μ0ΔH ∼ 5 T. Thus, these low-cost materials with giant magnetocaloric responses are highly suitable to be used as magnetic refrigerants for room temperature solid-state-based cooling technology.
Stability of oxidized states of freestanding and ceria-supported PtOx particles
Authors: Quinlivan Domínguez Jon Eunan , Neyman Konstantin M. , Bruix Albert
Published: July 2022

Nanostructured materials based on CeO2 and Pt play a fundamental role in catalyst design. However, their characterization is often challenging due to their structural complexity and the tendency of these materials to change under reaction conditions. In this work, we combine calculations based on the density functional theory, a machine-learning assisted global optimization method, and ab initio thermodynamics to characterize stable oxidation states of ceria-supported PtyOx particles under different environmental conditions. The collection of global minima structures for different stoichiometries resulting from the global optimization effort is used to assess the effect of temperature, oxygen pressure, and support interactions on the phase diagrams, oxidation states, and geometries of the PtyOx particles. We, thus, identify favored structural motifs and O:Pt ratios, revealing that oxidized states of freestanding and ceria-supported platinum particles are more stable than reduced ones under a wide range of conditions. These results indicate that studies rationalizing activity of ceria-supported Pt clusters must consider oxidized states and that previous understanding of such materials obtained only with fully reduced Pt clusters may be incomplete.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
Authors: Nottoli Tommaso , Burger Sophia , Stopkowicz Stella , Gauss Jürgen , Lipparini Filippo
Published: July 2022

We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed two-electron integrals. The CP-CASSCF equations are solved using a direct algorithm where the magnetic Hessian matrix–vector product is expressed in terms of one-index transformed quantities. Numerical tests on systems with up to about 1300 basis functions provide information regarding both the computational efficiency and limitations of our implementation.
Positive and negative pairs of fluctuating wall shear stress and heat flux in supersonic turbulent boundary layers
Authors: Dong Siwei , Tong Fulin , Yu Ming , Chen Jianqiang , Yuan Xianxu , Wang Qian
Published: July 2022

The negative and positive fluctuations of wall shear stress τ′x and wall heat flux q′w can be related to the wall-attached paired up large-scale velocity and temperature streaks. It is justifiable to infer the spatially paired-up coexistence of those wall flow quantities. The present study aims at testifying this hypothesis. We establish such relations between the negative and positive wall shear stress by exploiting a direct numerical simulation database over heated and cooled walls at the friction Reynolds number of 800 and the Mach number of 2.25. The clustering method is adopted for the search of the in-pair structures. It is found that the τx- and qw-structures are less self-similar for flows over cold walls. As they become wider, the τx-structures are increasingly more streamwise stretched, while the trend is reversed for qw-structures. τx-structures of opposite signs are paired up and aligned in the spanwise directions as the wall-attached streamwise velocity, and are left behind by streamwise rollers. The relative position between qw-structures of opposite signs, on the other hand, is sensitive to the wall temperature. Scrutinizing the statistical structures, we elucidate that such spatial coherence is determined by the meandering of velocity streaks that yields strong streamwise gradients of the streamwise velocity.
Tuning the photoreactivity of photocycloaddition by halochromism
Authors: Truong Vinh X. , Barner-Kowollik Christopher
Published: July 2022

Harnessing the power of light for chemical transformation is a long-standing goal in organic synthesis, materials fabrication and engineering. Amongst all photochemical reactions, [2 + 2] photocycloadditions are inarguably the most important and most frequently used. These photoreactions have green characteristics by enabling new bond formation in a single step procedure under light irradiation, without the need for heat or chemical catalysis. More recently, substantial progress has been made in red-shifting the activation wavelength of photocycloadditions in response to research trends moving towards green and sustainable processes, and advanced applications in biological environments. In the past 5 years, our team has further expanded the toolbox of photocycloaddition reactions that can be triggered by visible light. In our exploration of photochemical reactivity, we found that reactivity is often red-shifted compared to the substrate’s absorption spectrum. Our efforts have resulted in red-shifted photochemical reactions, providing some of the lowest energy – and catalyst-free – photo-activated [2 + 2] cycloadditions (up to 550 nm). More recently, we introduced an additional level of control over such finely wavelength gated reactions by altering the pH of the reaction environment, thus exploiting halochromic effects to enhance or impede the photoreactivity of red-shifted [2 + 2] photocycloaddition reactions. In this account, we discuss the current state of halochromically regulated photochemical reactions and their potential in soft matter materials on selected examples.
Are sharks attracted to caged fish and associated infrastructure?
Authors: Huveneers Charlie , Niella Yuri , Drew Michael , Dennis Joshua , Clarke Thomas M. , Wright Alison , Bryars Simon , Braccini Matias , Dowling Chris , Newman Stephen J. , Butcher Paul , Dalton Scott
Published: July 2022

There are increasing concerns over the possible effects of aquaculture pens on the local abundance and residency of sharks, and its associated risk for shark bites at nearby beaches and surf breaks. We used acoustic tracking and a before–during–after–control–impact design to assess the residency and local abundance of 117 bronze whalers and 843 white sharks around a 45-m-diameter aquaculture pen installed in South Australia for tourism purposes. Only 14 bronze whalers (12.0% of individuals tagged) and nine white sharks (1.1% of individuals tagged) were detected throughout the 5-year monitoring period and there was no evidence of the pen affecting these sharks, in either the number of sharks detected or number of detections (proxy for length of time detected). The low amount of interactions with the pen was likely to be due to a combination of low fish biomass, pen installed in a shallow location, local shark species being migratory species, and good husbandry practices. Adequate planning and management, and good husbandry practices, such as removal of dead fish from pens and avoiding over-feeding to ensure the feed is entirely consumed, are key to reducing shark interactions with cage fish and associated infrastructure.
The fungal rat race: mycophagy among rodent communities in eastern Australia
Authors: Elliott Todd F. , Elliott Kelsey , Vernes Karl
Published: July 2022

Context Rodents in many parts of the world perform an important ecosystem function as dispersers of mycorrhizal fungal spores. These fungi are vital to nutrient uptake in plant communities, but many of the fungal taxa that form these associations have fruiting bodies that are reliant on animals for their spore dispersal. Aims Numerous studies have focused on the ecological importance of Australian marsupials (especially members of the Potoroidae) for the dispersal of these ecologically important fungi. We chose to focus this study on the role of murid rodents in the dispersal of these fungi in eastern Australia. Methods To compare fungal taxa in murid diets, we trapped rodents in three regions of eastern Australia; our study sites spanned over 2000 km from temperate eucalypt forests to tropical eucalypt and tropical rainforest habitats. We performed microanalysis on all scats to determine whether fungi were consumed and which taxa were being eaten. Statistical analysis was conducted to investigate trends in levels of mycophagy among species and habitats. Key results We examined 10 rodent species, and all were shown to ingest mycorrhizal fungi to varying degrees. The diversity, abundance and specific fungal taxa consumed varied depending on the site and forest type. In drier forests dominated by Eucalyptus spp., the fungal taxa consumed and dispersed were primarily ectomycorrhizal; in wetter rainforest habitats, the fungal diversity consumed was far lower and included primarily vesicular arbuscular fungi. We provide the first evidence of mycophagy by grassland melomys (Melomys burtoni) and Cape York melomys (Melomys capensis). Conclusions Our findings highlight the importance of rodents as dispersers of mycorrhizal fungi across a variety of habitats from temperate to tropical forests of eastern Australia. Implications This study increases the existing knowledge of rodent diets and habitat requirements. It also provides a new angle for mammal conservation efforts, given the vital nature of the ecosystem service provided by these small and frequently overlooked mammals.
Electron delocalization triggers nonradical Fenton-like catalysis over spinel oxides
Authors: Guo Zhi-Yan , Si Yang , Xia Wen-Qi , Wang Fan , Liu Hou-Qi , Yang Cheng , Zhang Wen-Jun , Li Wen-Wei
Published: July 2022

Nonradical Fenton-like catalysis offers opportunities to overcome the low efficiency and secondary pollution limitations of existing advanced oxidation decontamination technologies, but realizing this on transition metal spinel oxide catalysts remains challenging due to insufficient understanding of their catalytic mechanisms. Here, we explore the origins of catalytic selectivity of Fe–Mn spinel oxide and identify electron delocalization of the surface metal active site as the key driver of its nonradical catalysis. Through fine-tuning the crystal geometry to trigger Fe–Mn superexchange interaction at the spinel octahedra, ZnFeMnO
4
with high-degree electron delocalization of the Mn–O unit was created to enable near 100% nonradical activation of peroxymonosulfate (PMS) at unprecedented utilization efficiency. The resulting surface-bound PMS* complex can efficiently oxidize electron-rich pollutants with extraordinary degradation activity, selectivity, and good environmental robustness to favor water decontamination applications. Our work provides a molecule-level understanding of the catalytic selectivity and bimetallic interactions of Fe–Mn spinel oxides, which may guide the design of low-cost spinel oxides for more selective and efficient decontamination applications.
Volume and rate of volcanic CO
2
emissions governed the severity of past environmental crises
Authors: Jiang Qiang , Jourdan Fred , Olierook Hugo K. H. , Merle Renaud E. , Bourdet Julien , Fougerouse Denis , Godel Belinda , Walker Alex T.
Published: July 2022

The emplacement of large igneous provinces (LIPs) has been linked to catastrophic mass extinctions in Earth’s history, but some LIPs are only associated with less severe oceanic anoxic events, and others have negligible environmental effects. Although it is widely accepted that massive magma outpouring can affect the environment through volatile degassing, it remains debated what controls the severity of environmental crises. Here, we demonstrate that the second-most-voluminous Phanerozoic LIP, the Kerguelen LIP, may have contributed to the early Aptian oceanic anoxic event 1a, a global event previously believed to have been caused by the Ontong Java LIP. Geochronological data show that the earliest eruptions of the Kerguelen LIP preceded the onset of oceanic anoxic event 1a by at least ∼5 million years. Analyses of CO
2
abundances in melt inclusions combined with Monte Carlo simulations reveal that the volume and degassing rate of CO
2
emissions from the Kerguelen LIP are an order of magnitude lower compared to LIPs that caused severe mass extinctions. We propose that the severity of volcanism-related environmental and biotic perturbations is positively correlated with the volume and rate of CO
2
emissions. Our results highlight the significant importance of reducing and slowing down CO
2
emission in preventing future disastrous environmental consequences.
Emission spectra of argon and hydrogen excited by pulses with durations of 0.7 and 160 ns in an inhomogeneous electric field
Authors: Feng Bowen , Panchenko A N , Zhang Cheng , Tarasenko V F , Zhang Chuansheng , Sorokin D A , Kozevnikov V V , Shao Tao
Published: July 2022

In this paper, the radiation of argon and hydrogen in a repetitively pulsed diffuse discharge formed in an inhomogeneous electric field at elevated gas pressure have been studied. The emission spectra are measured under a series of short voltage pulses with the durations of 0.7 ns and 160 ns. It is shown that for the diffuse discharge in pure argon, the transition of argon dimers (Ar2*, λ
max = 126 nm) have the highest intensity. Small addition of Xe to Ar contributes to the disappearance of Ar2* radiation bands and the appearance of those of ArXe* and Xe2* dimers in the plasma emission spectrum. In hydrogen, emission at the maximum wavelength of 160 nm is dominated in the spectra of the diffuse discharge and the luminescence intensity in the region of 220–280 nm is relatively low. If Ar is added to H2, the diffuse discharge behaves non-uniform. The luminescence band with the peak at 160 nm narrows, strong argon ion line (Ar+, λ
max = 191 nm) appears in the spectra, and the luminescence in the spectral region 220–280 nm reappears. The excitation temperature and electron density are diagnosed using emission spectra and images of the discharge plasma. It is shown that both of the excitation temperature and electron density increase as the electric field is enhanced, while the excitation temperature decreases as the gas pressure increases.
On the risk of secondary cancer from thymoma radiotherapy
Authors: Jalbout Wassim , Jbara Rania , Rizk Chadia , Youssef Bassem
Published: July 2022

Objective. This study aims at quantifying the lifetime attributable risk of secondary fatal cancer (LARFAC) to patients receiving adjuvant radiotherapy treatment for thymoma, a neoplasm where cure rates and life expectancy are relatively high, patient age at presentation relatively low and indications for radiotherapy controversial depending on the disease stage. Approach. An anthropomorphic phantom was scanned, organs were contoured and a standard 6 MV 3DCRT treatment plan was produced for thymoma treatment. The phantom was loaded with thermoluminescent dosimeters (TLDs) and treated by linear accelerator per plan. The TLDs were subsequently read for out-of-field dose distribution while in-field dose distribution was obtained from the planning system. Sex and age-specific lifetime radiogenic cancer risk was calculated as the sum of in-field risk and out-of-field risk. The latter risk was estimated using hybrid ICRP 2007 103-BEIR VII tables of organ-specific risks based on the linear-no threshold (LNT) model and applicable at low doses, while the former using mathematical risk models applicable at high doses. Main results. The LARFAC associated with a prescribed dose of 50 Gy to target volume in 25 fractions was in the approximate range of 1%–3%. The risk was higher for young and female patients. The largest contributing organ to this risk were the lungs by far. Using the LNT model inappropriately to calculate risk at therapeutic doses (in-field) would overestimate the risk up to tenfold. Significance. The LARFAC to patient from thymoma radiotherapy was quantified taking into consideration the inapplicability of the LNT model at therapeutic doses. The risk is not negligible; the information may be relevant to patients and clinicians.
A review on AI-based medical image computing in head and neck surgery
Authors: Xu Jiangchang , Zeng Bolun , Egger Jan , Wang Chunliang , Smedby Örjan , Jiang Xiaoyi , Chen Xiaojun
Published: July 2022

Head and neck surgery is a fine surgical procedure with a complex anatomical space, difficult operation and high risk. Medical image computing (MIC) that enables accurate and reliable preoperative planning is often needed to reduce the operational difficulty of surgery and to improve patient survival. At present, artificial intelligence, especially deep learning, has become an intense focus of research in MIC. In this study, the application of deep learning-based MIC in head and neck surgery is reviewed. Relevant literature was retrieved on the Web of Science database from January 2015 to May 2022, and some papers were selected for review from mainstream journals and conferences, such as IEEE Transactions on Medical Imaging, Medical Image Analysis, Physics in Medicine and Biology, Medical Physics, MICCAI, etc. Among them, 65 references are on automatic segmentation, 15 references on automatic landmark detection, and eight references on automatic registration. In the elaboration of the review, first, an overview of deep learning in MIC is presented. Then, the application of deep learning methods is systematically summarized according to the clinical needs, and generalized into segmentation, landmark detection and registration of head and neck medical images. In segmentation, it is mainly focused on the automatic segmentation of high-risk organs, head and neck tumors, skull structure and teeth, including the analysis of their advantages, differences and shortcomings. In landmark detection, the focus is mainly on the introduction of landmark detection in cephalometric and craniomaxillofacial images, and the analysis of their advantages and disadvantages. In registration, deep learning networks for multimodal image registration of the head and neck are presented. Finally, their shortcomings and future development directions are systematically discussed. The study aims to serve as a reference and guidance for researchers, engineers or doctors engaged in medical image analysis of head and neck surgery.
An evolutionary optimization algorithm for proton arc therapy
Authors: Zhao Lewei , Liu Gang , Li Xiaoqiang , Ding Xuanfeng
Published: July 2022

Objective. Proton arc plan normally contains thousands of spot numbers and hundreds of energy layers. A recent study reported that the beam delivery time (BDT) is proportional to the spot numbers. Thus, it is critical to find an optimal plan with a fast delivery speed while maintaining a good plan quality. Thus, we developed a novel evolutionary algorithm to directly search for the optimal spot sparsity solution to balance plan quality and BDT. Approach. The planning platform included a plan quality objective, a generator, and a selector. The generator is based on trust-region-reflective solver. A selector was designed to filter or add the spot according to the expected spot number, based on the user’s input of BDT. The generator and selector are used alternatively to optimize a spot sparsity solution. Three clinical cases’ CT and structure datasets, e.g. brain, lung, and liver cancer, were used for testing purposes. A series of user-defined BDTs from 15 to 250 s were used as direct inputs. The relationship between the plan’s cost function value and BDT was evaluated in these three cases. Main results. The evolutionary algorithm could optimize a proton arc plan based on clinical user input BDT directly. The plan quality remains optimal in the brain, lung, and liver cases until the BDT was shorter than 25 s, 50 s and 100 s, respectively. The plan quality degraded as the input delivery time became too short, indicating that the plan lacked enough spot or degree of freedom. Significance. This is the first proton arc planning framework to directly optimize plan quality with the BDT as an input for the new generation of proton therapy systems. This work paved the roadmap for implementing such new technology in a routine clinic and provided a planning platform to explore the trade-off between the BDT and plan quality.