bluuebunny/crossref_metadata_2025 huggingface dataset:
The Influence of Futsal Players’ Initial Physical Condition on the
Occurrence of Injuries
Authors: Rebelo Miguel , Marques Catarina , Crisóstomo Rute , Batista Marco , Paulo Rui , Rocha João , Serrano João
Published: July 2024

Although there are some studies that have linked fitness parameters and sports
injuries, the literature remains controversial. The aim of the study was to
prospectively analyze the influence of initial physical condition parameters on
the development of injury in the first three months of the sports season in
futsal players. A total of 68 players (24.26±4.63 years old) were assessed
before the start of the sports season in relation to certain physical condition
parameters, such as body composition (bioimpedance), lower limb power
(countermovement jump, CMJ) and muscle strength (isokinetic dynamometer). The
injured players showed significantly worse initial performance in the CMJ
compared to the uninjured players (p<0.001). There were no significant
differences between groups in body composition and muscle strength. Lower power
values were associated with a higher risk of injury in the first few months of
the sports season (OR=0.92; 95% CI=0.88–0.99). Muscle power was an independent
predictor of injury in the first few months of the sports season in futsal
players, indicating that improving players’ physical condition could help reduce
the number of injuries.
An In Silico-Guided Approach for Assessing Herb-Drug Interaction Potential: A Case Study with Cudrania tricuspidata Leaf Extracts
Authors: Seo Jeong In , Kwak Young Beom , Cho Seong Eun , Yoo Hye Hyun
Published: July 2024

Cudrania tricuspidata leaf extracts have long been utilized as traditional oriental medicines across Asian countries like Korea, China, and Japan. These extracts are renowned for their therapeutic benefits in addressing inflammation, tumors, obesity, and diabetes, maintaining their status as a pivotal folk remedy. Given the rising trend of combining medicinal herbs with conventional medications, it is imperative to explore the potential herb-drug interactions. However, there is a dearth of research on evaluating the herb-drug interactions of C. tricuspidata leaf extracts. Also, the intricate chemical composition of medicinal herbs presents methodological hurdles in establishing causal relationships between their constituents and herb-drug interactions. To overcome these challenges, a combined in silico and in vitro workflow was developed and effectively applied to evaluate the potential herb-drug interaction of C. tricuspidata leaf extracts
along with the associated chemical factors. In in vitro CYP inhibition assays, C. tricuspidata leaf extracts exhibited potent inhibition of CYP1A2 and CYP2C8, with quercetin, kaempferol, and their glycosides identified as the major constituents. In silico analysis based on the prediction tools (ADMETlab 2.0 and pkCSM) identified key contributors to CYP inhibition, quercetin and kaempferol. Additionally, molecular docking analysis validated the binding of ligands (quercetin and kaempferol) to proteins (CYP1A2 and CYP2C8). These findings suggest that C. tricuspidata leaf extracts could inhibit CYP1A2 and CYP2C8, aiding in understanding the herb-drug interaction potential of C. tricuspidata leaf extracts for safe clinical application. Furthermore, this approach can be broadly applied to study herb-drug interactions of various medicinal herbs, enhancing their therapeutic benefits and reducing adverse reactions by considering chemical profiles
relevant to herb-drug interaction potential in herbal preparations.
A Case of Congenital Myasthenia Gravis due to ChAT Gene Mutation in a Term Neonate: A Case Report
Authors: Soufan Maya , Soufan Haya , Chaudhari Kushagra , Klarr Judith
Published: July 2024

Congenital myasthenia gravis syndrome (CMS) is a rare genetic heterogeneous disorder due to abnormal neuromuscular transmission caused by several genes. CMS caused by choline acetyltransferase (ChAT) gene mutations have been reported in 53 cases since 2020, and only three of them have been identified as hemizygous mutations.

A 1-day-old term neonate was transferred from the nursery to the neonatal intensive care unit on 10 L of oxygen by face mask due to respiratory distress. Family history includes two ChAT gene variants in the elder brother and carrier genes in both parents. She was transitioned to continuous positive airway pressure +5, and chest X-ray showed poor chest expansion. Sepsis workup was negative. She was intubated due to worsening respiratory distress 3 days later. She was started on pyridostigmine, and genetic testing was done, which confirmed two ChAT gene mutations present. The patient had a tracheostomy placed on day 50 and was discharged on day 94 of life on tracheostomy and G-tube, given feeding intolerance.

This case illustrates the value of genetic testing in determining the type of CMS to guide management and the importance of obtaining family history to have such syndromes earlier in the differential diagnosis to initiate treatment promptly.
A Middle-Aged Patient Living with HIV (PLHIV), Presented with Persistent Hiccups, Imbalance, and Multifocal Myoclonus Secondary to Disseminated Tuberculosis
Authors: Vidhale Tushar Ashok , Jaya Rohan Prafulla , Pande Minal , Ganiyani Mohammad Arfat
Published: July 2024

A middle aged male presented with chronic diarrhoea, persistent hiccups and unsteadiness while walking. His illness had subacute onset and progressive course. Clinically patient had cachexia, pallor, oral thrush and hepatosplenomegaly. On neurological examination, he had fine tremors, gait ataxia, and multifocal myoclonus. Investigations revealed normochromic normocytic anemia, transaminitis, hyponatremia and cerebrospinal fluid pleocytosis(lymphocytic predominance). Brain MRI revealed diffuse patchy meningeal enhancement; CECT abdomen showed circumferential bowel wall thickening, hepatosplenomegaly and necrotic lymphadenopathy. CECT chest exhibited mediastinal lymphadenopathy alongwith centrilobular nodular opacities. Sputum GeneXpert® was positive for mycobacterium tuberculosis with sensitivity to rifampicin. His serology for human immunodeficiency virus was positive. He was diagnosed as disseminated tuberculosis with tuberculer meningitis which caused persistent hiccups, gait abnormaliy and multifocal myoclonus. His symptom resolved with anti tubercular therapy. We aim to highlight here that myoclonus is a rare occurrence with tubercular meningitis.
Prevalence of COVID-19 Complications during a Program of Homeopathic Camphora Officinalis Distribution to City Populations of Santa Catarina, Brazil: An Ecological Study
Authors: de Vilhena Edgard Costa , Coutracos Nicolle R. Telles , Coimbra Ednar N. , Denez Karen Berenice , Oliveira Adriana Passos , Holandino Carla , de Campos Vânia Emerich Bucco , Peres Giovanni Bravin , Bonamin Leoni Villano
Published: July 2024

Background Coronavirus disease 2019 (COVID-19), a disease caused by the SARS-CoV-2 coronavirus, was declared a pandemic in March 2020, posing significant challenges globally. Homeopathy has historical relevance in epidemic management. In response, the government of the state of Santa Catarina, Brazil, distributed Camphora 1M as a potential prophylactic intervention for COVID-19.

Objective This study aimed to investigate the possible effects of Camphora 1M as an adjunctive prophylactic measure in managing COVID-19, focusing on mortality and hospitalization rates, during the period April 28 to July 31, 2020, within designated COVID-19 in-patient units in Santa Catarina.

Methods An ecological study design was applied to this epidemiological research. Five case municipalities (Itajaí, Atalanta, Entre Rios, Rio do Campo, Trombudo Central) were compared with five control municipalities (São José, Galvão, Pedras Grandes, Grão-Pará, Ascurra).

Results No statistically significant differences were observed in predictor variables between municipalities that received Camphora 1M and the respective controls. Similarly, no statistically significant differences were observed in outcomes: deaths (p = 0.879), hospitalized cases (p = 0.537), daily ward admissions (p = 0.730) and ICU admissions (p = 0.072).

Conclusion For the first wave of the pandemic in the state of Santa Catarina, Brazil, city-wide distribution of Camphora 1M was not associated with reduced numbers, severity or mortality among the population hospitalized in designated public hospitals for COVID-19.
Innovations in Image-Guided Procedures: Unraveling Robot-Assisted Non-Hepatic Percutaneous Ablation
Authors: Chlorogiannis David-Dimitris , Charalampopoulos Georgios , Bale Reto , Odisio Bruno , Wood Bradford J. , Filippiadis Dimitrios K.
Published: July 2024

Interventional oncology is routinely tasked with the feat of tumor characterization or destruction, via image-guided biopsy and tumor ablation, which may pose difficulties due to challenging-to-reach structures, target complexity, and proximity to critical structures. Such procedures carry a risk-to-benefit ratio along with measurable radiation exposure. To streamline the complexity and inherent variability of these interventions, various systems, including table-, floor-, gantry-, and patient-mounted (semi-) automatic robotic aiming devices, have been developed to decrease human error and interoperator and intraoperator outcome variability. Their implementation in clinical practice holds promise for enhancing lesion targeting, increasing accuracy and technical success rates, reducing procedure duration and radiation exposure, enhancing standardization of the field, and ultimately improving patient outcomes. This narrative review collates evidence regarding robotic tools and their implementation in interventional oncology, focusing on clinical efficacy and safety for nonhepatic malignancies.
Percutaneous Vertebral Augmentation and Thermal Ablation in Patients with Spinal Metastases
Authors: Tomasian Anderanik , Levy Jason , Jennings Jack W.
Published: July 2024

Vertebral augmentation and thermal ablation offer radiologists a robust minimally invasive option for treatment of patients with spinal metastases. Such interventions are commonly combined and have proved safe and effective in the management of selected patients with vertebral metastases with durable treatment effects. Special attention to procedure techniques including choice of vertebral augmentation technique, choice of ablation modality, and thermal protection is essential for improved patient outcomes. This article provides a review of the most recent advances in vertebral augmentation and thermal ablation for the treatment of spinal metastases.
Understanding the Strengths and Limitations of Online Oocyte Cryopreservation Calculators
Authors: Wolf Amber T. , Minis Evelyn , Mahalingaiah Shruthi
Published: July 2024

Between 2010 and 2016, elective oocyte cryopreservation (OC) increased in use by 880% in the United States; however, there have been increasing reports of regret among patients after elective OC. There is a growing need for individualized counseling on the timing and number of oocytes to cryopreserve for patients to make informed choices and set realistic expectations, but currently available tools seem to be insufficient. The purpose of this review is to describe the OC calculators currently available online, identify sources of regret, and illustrate the need for unified counseling tools for improved patient care and education. OC calculators were identified via Google search. Only calculators that cite scientific literature were included in the review. Calculators for in vitro fertilization or embryo transfer were excluded. Thirteen OC calculators were found; however, only six cited literature supporting the calculator's design. When entering the same hypothetical patient parameters for age and number of oocytes cryopreserved, the calculators provided drastically different probabilities of live births. The lack of cohesive online educational materials creates confusion and stress for patients considering OC, leading to unrealistic expectations and increased feelings of regret thereafter. Physicians need tools to provide comprehensive guidance to patients seeking to cryopreserve oocytes.
46 XX Ovotesticular Disorder of Sex Development with Gonadotropin-Releasing Hormone Receptor, Autosomal Recessive Heterozygous Missense Mutation and Autosomal Dominant Heterozygous Missense Mutation of the PROKR2 Gene: A Case Report
Authors: Peranzoni Francesca , De Castro Roberto , Merlini Emilio , Nguyen Yen Le
Published: July 2024

True hermaphroditism is a disorder of sex development (DSD), accounting for less than 5% of all DSD cases, defined by the simultaneous presence of testicular tissue and ovarian tissue in the same individual. In the reported case, the patient presented two genetic mutations involved in the pathogenic pathway of the DSD condition associated with the clinical features of Kallmann syndrome (KS), a developmental disease that associates hypogonadotropic hypogonadism (HH), due to gonadotropin-releasing hormone deficiency, and anosmia, related to the absence or hypoplasia of the olfactory bulbs. Given the variable degree of hyposmia in KS, the distinction between KS and normosmic idiopathic HH is currently unclear, especially as HH patients do not always undergo detailed olfactory testing. This syndrome is very rare, with an estimated prevalence of 1:80,000 in males and 1:40,000 in females.

This is the only case report concerning a patient with 46 XX true hermaphroditism affected by HH and digenic inheritance of Kallmann syndrome.
20.2.1.2.11 Synthesis of Carboxylic Acids from Carboxylic Acid Derivatives
Authors: Leclerc E.
Published: July 2024

Carboxylic acids are key intermediates in organic synthesis and their preparation from acid derivatives is a valuable approach. This transformation has been previously reviewed in Section 20.2.1.2 and updated in 2011 in Section 20.2.1.2.10. The current update thus covers the literature since 2011 and describes either additional methods for known transformations or the use of new precursors for the preparation of carboxylic acids that were not covered in the original chapter or the first update.
22.7.2.2 Ortho Esters and Halogenated Derivatives (Update 2024)
Authors: Zhu H. , Fan Q.
Published: July 2024

This review is an update to the earlier Science of Synthesis contribution (Section 22.7.2) and describes methods for the formation of ortho esters and halogenated derivatives reported in the period 2005–2023. The first part focuses on recent advances in the synthesis of 1,1-dihalogenated ethers and 1-halogenated acetals. The second part of this review covers the latest synthetic strategies to access various functional ortho esters.
Hybrid mechanism of electrical breakdown in ferroelectric materials under high-pressure shock loading
Authors: Shkuratov Sergey I. , Baird Jason , Antipov Vladimir G. , Chase Jay B. , Lynch Christopher S.
Published: July 2024

The unique ability of ferroelectrics to generate high voltage under shock loading is limited by electrical breakdown within the shock-compressed ferroelectric material. Breakdown is a hybrid process of initiation and growth. The possible mechanisms of electrical breakdown in ferroelectric films and bulk ceramics subjected to high-pressure shock loading are discussed and experiments designed to elucidate which mechanisms govern breakdown. Gigapascal shock loading experiments were performed on poled Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 ferroelectric film specimens in the range of 32–156 μm thickness to determine the dependence of the breakdown field on thickness and on film specimens in the range of 4–16 mm length to determine the dependence of the breakdown field on the duration of shock compression. The resulting breakdown-field vs thickness and breakdown-field vs shock transit time dependencies are consistent with a hybrid electron emission initiation and Joule heating microchannel growth mechanism. Further analysis of data previously obtained on shock-compressed 0.27Pb(In1/2Nb1/2)O3–0.47Pb(Mg1/3Nb2/3)O3–0.26PbTiO3 ferrvoelectric single crystals and Pb(Zr0.65Ti0.35)O3, Pb0.99(Zr0.52Ti0.48)0.99Nb0.01O3, Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 bulk ceramics is consistent with this dual mechanism. It appears that neither chemical composition nor microstructure (single crystal vs polycrystalline) of the ferroelectric material has a significant effect on the breakdown mechanism in shocked ferroelectrics.
Dependent scattering and plasmon coupling in concentrated suspensions of optically hard nanoparticles
Authors: Bhanawat Abhinav , Martinez Ricardo , Yalcin Refet Ali , Lee Thomas , Pilon Laurent
Published: July 2024

This study establishes the accuracy and efficacy of the recently developed radiative transfer with reciprocal transactions (R2T2) method for quickly simulating radiation transfer through concentrated thick suspensions of optically hard nanoparticles featuring a large mismatch in refractive and/or absorption indices compared with their surrounding medium. Concentrated suspensions of optically hard nanoparticles exhibit strong light scattering and dependent scattering effects including both near-field interactions among particles and interferences of scattered waves in the far-field. Concentrated suspensions of metallic nanoparticles also exhibit plasmon coupling effect that leads to widening of absorption peak and red-shift in the peak surface plasmon resonance wavelength. However, predicting these complex interactions between EM waves and particles in thick and concentrated suspensions by explicitly solving Maxwell's equations is computationally intensive, if not impossible. Conventional solutions like Lorenz–Mie theory combined with independent scattering approximation do not account for dependent scattering and plasmon coupling. Furthermore, the dense medium radiative transfer theory is a far-field approximation that does not account for near-field effects, leading to significant errors in predictions, as illustrated in this study. By contrast, the R2T2 method's predictions showed excellent agreement with the solutions of Maxwell's equations obtained using the superposition T-matrix method for thin films containing optically hard particles. The method also rigorously accounted for multiple scattering as well as plasmon coupling in thick concentrated suspensions. These results could facilitate the design of plasmonic suspensions used in various energy and environmental applications.
Advancements in miniaturized infrared spectroscopic-based volatile organic compound sensors: A systematic review
Authors: Xia Lipeng , Liu Yuheng , Chen Ray T. , Weng Binbin , Zou Yi
Published: July 2024

The global trends of urbanization and industrialization have given rise to critical environmental and air pollution issues that often receive insufficient attention. Among the myriad pollution sources, volatile organic compounds (VOCs) stand out as a primary cluster, posing a significant threat to human society. Addressing VOCs emissions requires an effective mitigation action plan, placing technological development, especially in detection, at the forefront. Photonic sensing technologies rooted in the infrared (IR) light and matter interaction mechanism offer nondestructive, fast-response, sensitive, and selective chemical measurements, making them a promising solution for VOC detection. Recent strides in nanofabrication processes have facilitated the development of miniaturized photonic devices and thus sparked growing interest in the creation of low-cost, highly selective, sensitive, and fast-response IR optical sensors for VOC detection. This review work thus serves a timely need to provide the community a comprehensive understanding of the state of the art in this field and illuminate the path forward in addressing the pressing issue of VOC pollution.
A large-aperture, high-power ultrawideband radiation system with beam broadening capacity
Authors: Zhang Pu-qing , Xie Yan-zhao , Wang Shao-Fei , Qiu Yang-xin , Zhu Kai-yuan , Zhang Yang-shuo , Wu Qing-yu , Wang Zi-rui , Yuan Yi-zhou
Published: July 2024

Due to the limited maximum output power of the pulsers based on avalanche transistors, high-power ultrawideband (UWB) radiation systems usually synthesize plenty of modules simultaneously to achieve a high peak effective potential (rEp). However, this would lead to an increased aperture size as well as a narrower beam, which would limit their applications in intentional electromagnetic interference fields. In this paper, a high-power UWB radiation system with beam broadening capacity is developed. To achieve beam broadening in the time domain, a power-law time delay distribution method is proposed and studied by simulation, and then the relative excitation time delays of the modules are optimized to achieve higher rEp and avoid beam splitting in the beam broadening mode. In order to avoid false triggering of the pulser elements when implementing the beam broadening, the mutual coupling effect in the system is analyzed and suppressed by employing onboard high-pass filters, since the mutual coupling effect is much more severe in the low-frequency range. Finally, a radiation system with 36 modules is developed. Measuring results indicate that in the high-rEp mode, the developed system could achieve a maximum effective potential rEp of 313.6 kV and a maximum pulse-repetition-rate of 20 kHz. In the beam broadening mode, its half-peak-power beam width in the H-plane is broadened from the original value of 3.9° to 7.9°, with a maximum rEp of 272.9 kV. The polarization direction of the system could be flexibly adjusted by a built-in motor.
A complete electrode model for plasma impedance probes
Authors: Gatling George , Tejero Erik , Wage Kathleen E.
Published: July 2024

Plasma impedance probes measure the impedance spectrum of an antenna immersed in a plasma. The 1964 work of Balmain remains the standard method to interpret these data, using the peak in the magnitude at the upper-hybrid frequency to infer plasma electron density. The primary limitations of Balmain's model are the assumption of a homogenous plasma and a cylindrical dipole. This work presents a numerical model applicable to inhomogeneous plasma and arbitrary antenna geometry based on the cold, fluid approximation given by Balmain. This model solves Poisson's equation using the finite element method and accounts for the effects of the dipole using the plasma complete electrode model (PCEM). The PCEM is developed in this article and accounts for the voltage shunting effects of the dipole elements, the discrete current to the dipole, and the plasma sheath surrounding the dipole. The sheath is incorporated as a contact impedance between the dipole and the plasma in a manner analogous to the complete electrode model of electrical impedance tomography. The first portion of this paper presents the mathematical framework of the PCEM, starting from Maxwell's equations. The second part of the paper compares the output of this numerical method to Balmain's work and to data collected by an impedance probe in the Space Physics Simulation Chamber at the U.S. Naval Research Laboratory. The PCEM results agree with both the observed data and the prior modeling done by Balmain. An additional consequence of the numerical study is the observation that some second-order resonances not predicted by Balmain's model can be attributed to the presence of the plasma sheath.
Toroidal dipole bound states in the continuum in asymmetric dimer metasurfaces
Authors: Zhong Haozong , Huang Lujun , Li Shuangli , Zhou Chaobiao , You Shaojun , Li Lin , Cheng Ya , Miroshnichenko Andrey E.
Published: July 2024

Structural symmetry plays a pivotal role in the emergence of symmetry-protected bound states in the continuum (BICs), often observed at the Γ-point within the first Brillouin zone. However, structural symmetry is not an absolute requirement for the formation of BICs at the Γ-point. In this work, we demonstrate that all-dielectric metasurfaces and photonic crystal slabs, made of dimer nanostructures with different sizes and shapes, can sustain BICs at the Γ-point. We show that the nature of these BICs is well preserved, irrespective of the size mismatch/difference, as long as the center-to-center distance between two nanodisks is equal to half of the lattice constants of a superunit cell. The BICs are transformed into quasi-BICs (QBICs) with finite quality (Q) factors by varying the interspacing of dimer nanodisks. Multipole decomposition indicates that this BIC is primarily governed by a toroidal dipole, with a secondary contribution from a magnetic dipole and magnetic quadrupole. Furthermore, we establish that such a BIC is robust against the shape of nanodisks. Notably, we observe that the Q-factor of QBICs for right nanodisks displaced along the y-axis is three orders of magnitude higher than those along the x-axis, suggesting an effective approach to realizing ultrahigh-Q resonances. Finally, we present an experimental demonstration of such a BIC by fabricating silicon dimer metasurfaces and photonic crystal slabs with dimer nanoholes. The trend of measured Q-factors and resonant wavelengths of QBICs shows good agreement with theoretical predictions. The maximum Q-factor is up to 22 633. These results not only advance our understanding of BICs within compound metasurfaces but also hold great promise in enhancing light–matter interactions.
Automated transient grating spectroscopy mapping and signal control for large samples
Authors: Weaver Colin , Stapelberg Myles , Short Michael P. , Wylie Angus , Artalejo Elena Botica
Published: July 2024

We present developments for the mapping of large areas using transient grating spectroscopy (TGS) that allow for smoother, larger, autonomous measurements of material samples. The addition of a precise linear stage in the direction parallel to laser sampling coupled with signal optimizing control allows for hands free, self-correcting measurements. In addition, the simplification of the sample holding design to a form that is small enough to mount directly to the linear stage exhibits a straightforward, low-cost solution for automated TGS applications. This capability is demonstrated by taking large uninterrupted maps of gradient wafers, and the results are validated on calibrated tungsten samples and control TGS samples from gradient wafers.
Non-adiabatic dynamics of photoexcited cyclobutanone: Predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations
Authors: Vindel-Zandbergen Patricia , González-Vázquez Jesús
Published: July 2024

Over the years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments, as they offer the advantage of overcoming experimental restrictions and having access to the whole dynamics. This synergy between theory and experiment promises to yield a deeper understanding of photochemical processes, offering valuable insights into the behavior of complex systems at the molecular level. However, the ability of theoretical models to predict ultrafast experimental outcomes has remained largely unexplored. In this work, we aim to predict the electron diffraction signals of an upcoming ultrafast photochemical experiment using high-level electronic structure calculations and non-adiabatic dynamics simulations. In particular, we perform trajectory surface hopping with extended multi-state complete active space with second order perturbation simulations for understanding the photodissociation of cyclobutanone (CB) upon excitation at 200 nm. Spin–orbit couplings are considered for investigating the role of triplet states. Our simulations capture the bond cleavage after ultrafast relaxation from the 3s Rydberg state, leading to the formation of the previously observed primary photoproducts: CO + cyclopropane/propene (C3 products), ketene, and ethene (C2 products). The ratio of the C3:C2 products is found to be about 1:1. Within 700 fs, the majority of trajectories transition to their electronic ground state, with a small fraction conserving the initial cyclobutanone ring structure. We found a minimal influence of triplet states during the early stages of the dynamics, with their significance increasing at later times. We simulate MeV-ultrafast electron diffraction (UED) patterns from our trajectory results, linking the observed features with specific photoproducts and the underlying structural dynamics. Our analysis reveals highly intense features in the UED signals corresponding to the photochemical processes of CB. These features offer valuable insights into the experimental monitoring of ring opening dynamics and the formation of C3 and C2 photoproducts.
Photo-induced collective charge-density-wave dynamics in bulk 1T-VSe2
Authors: Sutar P. , Grabnar D. , Vengust D. , Svetin D. , Goreshnik E. , Mihailovic D. , Mertelj T.
Published: July 2024

We investigated temperature (T) and excitation density dependent ultrafast near-infrared (NIR) transient reflectivity dynamics in the charge density wave (CDW) phases of bulk layered 1T-VSe2 using NIR and visible excitations. The data reveal fingerprints of conventional non-adiabatic CDW collective dynamics with rather fast electronic order parameter dynamics showing sub-picosecond suppression and recovery. The slower T-dependent 100-ps dynamics indicates rather isotropic heat transport dominated by the lattice degrees of freedom.
Femtosecond laser-induced dewetting of sub-10-nm nanostructures on silicon in ambient air
Authors: Luo Hao , Wang Xiaoduo , Wen Yangdong , Qiu Ye , Liu Lianqing , Yu Haibo
Published: July 2024

To realize nanoscale manufacturing based on laser direct writing technology, objective lenses with high numerical apertures immersed in water or oil are necessary. The use of liquid medium restricts its application in semiconductors. Achieving nanoscale features on silicon by laser direct writing in a low refractive index medium has been a challenge. In this work, a microsphere assisted femtosecond laser far-field induced dewetting approach is proposed. A reduction in the full-width at half-maximum of the focused light spot is realized by modulating tightly focused light through microspheres and achieving a minimum feature size of 9 nm on silicon in ambient air with energy smaller than the ablation threshold. Theoretical analysis and numerical simulation of laser processing are performed based on a two-temperature model. Furthermore, we explored the potential of femtosecond laser-induced dewetting in nanolithography and demonstrated its ability to achieve an arbitrary structure on silicon. Our work enables laser-based far-field sub-10-nm feature etching on a large-scale, providing a novel avenue for nanoscale silicon manufacturing.
Structural and interface band alignment properties of transparent p-type α-GaCrO3:Ni/α-Al2O3 heterojunction
Authors: Sharma Rishav , Baraik Kiran , Srivastava Himanshu , Mandal Satish Kumar , Ganguli Tapas , Jangir Ravindra
Published: July 2024

Herein, we report epitaxial growth of p-type Ni doped gallium chromium oxide thin film on Al2O3 substrates and studied its band alignment properties with that of the substrate. Thin films are grown using the magnetron-sputtering technique. Synchrotron-based XRD measurements, performed in the coplanar and non-coplanar geometries, confirm high-quality single domain epitaxial growth of p-type α-GaCrO3:Ni. Pendellosung oscillations around the Bragg peak and transmission electron microscopy reveal the high interfacial quality of p-type α-GaCrO3:Ni films with the substrate. Thin film, thickness ∼200 nm, shows around 70% average transmission. The values of valence band and conduction band offsets are determined to be 2.79 ± 0.2 and 0.51 ± 0.2 eV, respectively, which confirm straddling gap band alignment at the heterojunction. This type of alignment creates a threshold barrier for the selective charge carriers and is useful in enhancing the performance of a wide range of devices, including UV photodetectors, metal oxide semiconductor high electron mobility transistors, and light emitters.
Time-dependent invasion laws for a liquid–liquid displacement system
Authors: Xiao Ke , Wu Chen-Xu
Published: July 2024

Capillary-driven flow of fluids occurs frequently in nature and has a wide range of technological applications in the fields of industry, agriculture, medicine, biotechnology, and microfluidics. By using the Onsager variational principle, we propose a model to systematically study the capillary imbibition into a tube and find different laws of time-dependent capillary invasion length for liquid–liquid displacement system other than Lucas–Washburn type under different circumstances. The good agreement between our model and experimental results shows that the imbibition dynamics in a capillary tube with a prefilled liquid slug can be well captured by the dynamic equation derived in this paper. Our results bear important implications for macroscopic descriptions of multiphase flows in microfluidic systems and porous media.
Structural characterization of threading dislocation in α-Ga2O3 thin films on c- and m-plane sapphire substrates
Authors: Takane Hitoshi , Konishi Shinya , Hayasaka Yuichiro , Ota Ryo , Wakamatsu Takeru , Isobe Yuki , Kaneko Kentaro , Tanaka Katsuhisa
Published: July 2024

We discuss the structure of threading dislocations in α-Ga2O3 thin films grown on c- and m-plane sapphire substrates. The thickness-dependent threading dislocation density in both films directly affects the electrical properties of the films including carrier concentration and mobility. Two distinct types of threading dislocations are identified for each of the c- and m-plane α-Ga2O3 thin films. The c-plane α-Ga2O3 thin film shows Burgers vectors of 1/3[11¯01] and 1/3[112¯0], while the m-plane α-Ga2O3 thin film displays Burgers vectors of 1/3[21¯1¯0] and 1/3[11¯01]. This paper presents a detailed structure of the threading dislocations in α-Ga2O3, which has been little disclosed thus far mainly due to the difficulty in synthesizing the metastable α-Ga2O3.
Spectroscopy and dynamics of isolated anions: Versatile instrumentation for photodetachment and photoelectron spectroscopy
Authors: Ashworth Eleanor K. , Ashworth Stephen H. , Bull James N.
Published: July 2024

Molecular anions are appealing targets for study because, compared with their neutral and cationic counterparts, they can be probed with conventional laboratory lasers without the need for multiphoton ionization schemes, and they provide spectroscopic details on the corresponding neutral molecules. Here, we describe a section of a modular instrument designed to perform high-throughput photoelectron and photodetachment spectroscopy of gas-phase anions, with future provision for time-resolved and isomer-selective spectroscopy. The instrument framework allows for the incorporation and adaptation of several ion sources, as demonstrated here with plasma (electric) discharge sources providing variable hard to soft ion generation conditions. The generated anions are separated according to their mass-to-charge ratio through time-of-flight mass spectrometry (m/zΔm/z = 500–600) and are focused into a set of perpendicular velocity-map imaging electrodes (ΔEE≈4%), where mass-selected anions are probed using laser light and the ejected electrons are velocity-map imaged. Instrument performance is demonstrated through the acquisition of photodetachment and photoelectron spectra for CH2CN−, showing sharp resonances in the vicinity of the detachment threshold assigned to rovibrational states of a dipole-bound anion and broader lifetime-limited spectral features at photon energies well above the threshold assigned to prompt autodetachment from a temporary anion resonance. Similar measurements could be performed on any molecular anions generated in the sources.
Dynamics of synchronous Boolean networks with non-binary states
Authors: Aledo Juan A. , Llano Jose P. , Valverde Jose C.
Published: July 2024

In this paper, we study the dynamics of synchronous Boolean networks and extend previously obtained results for binary Boolean networks to networks with state variables in a general Boolean algebra of 2p elements, with p>1. The method to do this is based on the Stone representation theorem and the relation of such systems on general Boolean algebras with those with binary-state values. Specifically, we deal with the main periodic orbit problems and predecessor problems (existence, coexistence, uniqueness, and number of them), which allows us to determine the periodic structure and the attractor cycles of the system. These results open opportunities to explore novel applications by means of such general systems.
Probing electronic and dielectric properties of ultrathin Ga2O3/Al2O3 atomic layer stacks made with in vacuo atomic layer deposition
Authors: Aafiya  , Marshall Angelo , Dodson Berg , Goul Ryan , Seacat Sierra , Peelaers Hartwin , Bray Kevin , Ewing Dan , Walsh Michael , Wu Judy Z.
Published: July 2024

Ultrathin (1–4 nm) films of wide-bandgap semiconductors are important to many applications in microelectronics, and the film properties can be sensitively affected by defects especially at the substrate/film interface. Motivated by this, an in vacuo atomic layer deposition (ALD) was developed for the synthesis of ultrathin films of Ga2O3/Al2O3 atomic layer stacks (ALSs) on Al electrodes. It is found that the Ga2O3/Al2O3 ALS can form an interface with the Al electrode with negligible interfacial defects under the optimal ALD condition whether the starting atomic layer is Ga2O3 or Al2O3. Such an interface is the key to achieving an optimal and tunable electronic structure and dielectric properties in Ga2O3/Al2O3 ALS ultrathin films. In situ scanning tunneling spectroscopy confirms that the electronic structure of Ga2O3/Al2O3 ALS can have tunable bandgaps (Eg) between ∼2.0 eV for 100% Ga2O3 and ∼3.4 eV for 100% Al2O3. With variable ratios of Ga:Al, the measured Eg exhibits significant non-linearity, agreeing with the density functional theory simulation, and tunable carrier concentration. Furthermore, the dielectric constant ε of ultrathin Ga2O3/Al2O3 ALS capacitors is tunable through the variation in the ratio of the constituent Ga2O3 and Al2O3 atomic layer numbers from 9.83 for 100% Ga2O3 to 8.28 for 100% Al2O3. The high ɛ leads to excellent effective oxide thickness ∼1.7–2.1 nm for the ultrathin Ga2O3/Al2O3 ALS, which is comparable to that of high-K dielectric materials.
Study on the mechanism of CO2 huff-n-puff enhanced oil recovery and storage in shale porous media considering heterogeneous structure
Authors: Zhang Dian , Li Lei , Wang Han , Su Yuliang , Zhang Xue , Zheng Naiyuan , Huang Zhaoxue , Yao Chuanjin
Published: July 2024

CO2 possesses several advantages, including strong solubility, effective viscosity reduction ability, and low miscible pressure, making it a promising candidate for enhanced oil recovery (EOR). Additionally, due to its adsorption capture mechanism, shale formations are considered ideal environments for CO2 storage. However, the influence of heterogeneity of shale multi-scale structure on CO2 migration mechanism, EOR, and storage mechanism is not clear. In this study, a heterogeneous shale structure model containing fractures and matrix was designed based on scanning electron microscope. The multiphase–multicomponent–multirelaxation model was used to study the fluid migration mechanism in the process of miscible CO2 huff-n-puff in shale reservoir. By analyzing density variations, velocity changes, and pressure distributions, the effects of diffusion coefficient, adsorption parameters, and fracture size were studied. Furthermore, by changing the matrix structure, the influence of heterogeneity on the law of oil and gas migration was explored. Additionally, a comparison between CO2 and water was performed. Finally, the influence of reservoir heterogeneity on fluid transport mechanism was studied. The results show that EOR and CO2 storage rate (CSR) are proportional to the diffusion coefficient. The main factor affecting the CSR is the adsorption capacity of rock to CO2. The larger CO2–oil contact area between the fracture and the matrix leads to a larger CSR, highlighting the importance of induced fractures. In addition, it was found that CO2 huff-n-puff was superior to water flooding, showing an EOR performance advantage of about 15%. This study is helpful for the practical application of CO2 huff-n-puff technology in the field of unconventional oil and gas development and CO2 storage.
Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT
Authors: Shepard Christopher , Zhou Ruiyi , Bost John , Carney Thomas E. , Yao Yi , Kanai Yosuke
Published: July 2024

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.
Insight into the electroosmotic vortex modulated reaction characteristics of viscoplastic fluids
Authors: Mehta Sumit Kumar , Bhushan Pratyush , Mondal Pranab Kumar , Wongwises Somchai
Published: July 2024

Using positively charged patches embedded in the walls of a microreactor, we generated electroosmotic vortices to analyze chemical reactions involving the flow of viscoplastic species. Reactant species A and B undergo a reaction to produce species C, which possesses physical properties suitable for biomedical applications. We developed a modeling framework, extensively validated with the available experimental results as well, to solve relevant transport equations considering pertinent boundary conditions. By varying parameters, such as the Bingham number, diffusive Peclet number, relative concentration of species B, flow-behavior index, and Damkohler number within physically justified ranges, we examined the flow field, species concentration, average product concentration, and generated species flow rate. Our findings indicate that the liquid yield stress and shear-thinning nature strongly influence vortex strength and the structure of yielded and unyielded regions. Notably, electroosmotic vortices enhance product species concentration compared to cases without vortices across the chosen range of diffusive Peclet numbers, providing convective mixing strength for reactants. For lower Bingham number values, product concentration trends increase then decrease with increasing Peclet numbers, whereas for higher Bingham numbers, it exhibits a monotonic decrease. Additionally, lower Bingham numbers lead to increased average product concentration as flow-behavior index decreases, while higher Bingham numbers show the opposite trend. Furthermore, average product concentration increases up to critical Damkohler number values for smaller Bingham numbers but becomes insensitive to Damkohler number changes with greater Bingham numbers. These insights of our analysis pave the way for designing innovative, highly effective microreactors largely used for biochemical and biomedical applications.
Complex potential energy surfaces with projected CAP technique: Vibrational excitation of N2
Authors: Mondal Soubhik , Bravaya Ksenia B.
Published: July 2024

The projected complex absorbing potential (CAP) technique is one of the methods that allow one to extend the bound state methods for computing resonances’ energies and widths. Here, we explore the accuracy of the potential energy curves generated with different electronic structure theory methods in combination with the projected CAP technique by considering resonant vibrational excitation (RVE) of N2 by electron impact as a model process. We report RVE cross sections computed using the boomerang model with potential energy curves obtained with CAP-based extended multistate complete active space perturbation theory (XMS-CASPT2) and equation of motion coupled-cluster method for electron attachment with single and double substitution (EOM-EA-CCSD) methods. We also compare potential energy curves computed with several electronic structure methods, including XMS-CASPT2, EOM-EA-CCSD, multireference configuration interaction with singles (MR-CIS) and singles and doubles (MR-CISD). A good agreement is observed between the experiment and simulated RVE cross sections obtained with the potential energy curves generated with XMS-CASPT2 and EOM-EA-CCSD methods, thus highlighting the potential of the projected CAP technique combined with accurate electronic structure methods for dynamical simulations of the processes that proceed through metastable electronic states.
Realizing laser-driven deuteron acceleration with low energy spread via in situ D2O-deposited target
Authors: Wei Tianyun , Arikawa Yasunobu , Mirfayzi Seyed Reza , Gu Yanjun , Hayakawa Takehito , Morace Alessio , Mima Kunioki , Lan Zechen , Yamada Ryuya , Yamanoi Kohei , Honda Koichi , Bulanov Sergei V. , Yogo Akifumi
Published: July 2024

Generation of quasi-monoenergetic ion pulse by laser-driven acceleration is one of the hot topics in laser plasma physics. In this study, we present a new method for the in situ deposition of an ultra-thin D2O layer on the surface of an aluminum foil target utilizing a spherical D2O capsule. Employing a 1019 W/cm2 laser, we achieve the acceleration of 10.8 MeV deuterons with an energy spread of ΔE/E = 4.6% in the most favorable shot. The energy spread depends on the exposure time of the D2O capsule in the vacuum chamber. This method has the potential to extend its applicability to other ion species.
Fluid simulations for a finite size plasma
Authors: Bag Subhasish , Saxena Vikrant , Das Amita
Published: July 2024

Studies on finite-size plasma have attracted a lot of attention lately. They can form by ionizing liquid droplets by lasers. The dynamical behavior of such plasma droplets is, therefore, a topic of significant interest. In particular, questions related to the linear and nonlinear characteristics (associated with the inhomogeneous density typically at the edge of the droplet), the behavior of plasma expansion, etc., are of interest. A one-dimensional fluid simulation study has been carried out to investigate this behavior. It is observed that a slight imbalance in the charge density leads to oscillations that are concentrated and keep acquiring higher amplitude and sharper profiles at the inhomogeneous edge region. Such oscillations lead to the expansion of the droplet. Though the fluid description breaks when the sharpness of these structures becomes comparable to the grid size, it provides a reasonable estimate of wave-breaking time. The presence of dissipative effects such as diffusion is shown to arrest the sharpness of these structures. The dynamics of these structures in the presence of an externally applied oscillating electric field corresponding to long wavelength radiation have also been studied.