bluuebunny/crossref_metadata_2025 huggingface dataset:
Flavin adenine dinucleotide-capped gold nanoclusters: biocompatible photo-emissive nanomaterial and reservoir of lumichrome
Authors: Pérez-Herráez Irene , Justo-Tirado Miguel , Bueno-Cuenca Mar , Zaballos-García Elena , Pérez-Prieto Julia
Published: April 2022

A novel biocompatible nanohybrid consisting of gold nanoclusters (AuNCs) capped with FAD cofactor molecules exhibits distinctive and unique features compared to those of free FAD.
Structure-guided insights into non-catalytic (α-hydroxy)alkylation of olefins with alcohols
Authors: Chibiryaev Andrey M.
Published: April 2022

New experimental data on the mutual reactivity of alcohols and olefins were obtained at 350 °C and a surrogate for olefins was suggested in return.
Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics
Authors: Sepay Nayim , Mondal Rina , Al-Muhanna Muhanna K. , Saha Debajyoti
Published: April 2022

The quantum mechanical descriptors from DFT, molecular docking, molecular dynamics, and NCIplot methodology have been utilized to find a potential anti-EGFR flavonoid.
A scalable ball milling strategy to endow SnS anode electrodes with free volume property for enhanced electrochemical performance
Authors: Guan Huibin , Feng Dong , Liu Qi , Zeng Tianbiao
Published: April 2022

SnS/G-x% anode with free volume has been fabricated by a scalable ball milling technology. The free volume effectively relief the volume expansion/shrinkage SnS, an optimized electrochemical performance is being made at graphite content of 15 wt%.
Enhanced delivery of theranostic liposomes through NO-mediated tumor microenvironment remodeling
Authors: Tang Tao , Huang Biao , Liu Feng , Cui Ran , Zhang Mingxi , Sun Taolei
Published: April 2022

A theranostic liposome realizes tumor microenvironment remodeling for the highly efficient delivery of liposomes into the tumor, and further achieves remarkable therapeutic efficacy through NIR-IIb imaging-guided photothermal therapy.
A bifunctional GeC/SnSSe heterostructure for highly efficient photocatalysts and photovoltaic devices
Authors: Jiang Xinxin , Xie Wenli , Xu Xuhui , Gao Quan , Li Dongmei , Cui Bin , Liu Desheng , Qu Fanyao
Published: April 2022

Novel noble-metal-free Janus GeC/SnSSe vdWHs are highly promising bifunctional materials for direct Z-scheme photocatalysts and high-performance photovoltaic devices for solar energy harvesting.
Uniform, length-tunable antibacterial 1D diblock copolymer nanofibers
Authors: Parkin Hayley C. , Garcia-Hernandez J. Diego , Street Steven T. G. , Hof Rebecca , Manners Ian
Published: April 2022

Length-controlled, low dispersity, 1D nanofibers are promising alternatives for treating bacterial infections due to their unique size and shape.
The Onset–Offset N1–P2 Cortical Auditory Evoked Response in Individuals With High-Frequency Sensorineural Hearing Loss: Responses to High- and Low-Frequency Narrowband Noise
Authors: Gonzalez Jennifer E. , Musiek Frank E.
Published: April 2022

Purpose:

This study aimed to determine whether onset–offset N1–P2 auditory evoked responses differ in amplitude, latency, and offset-to-onset trough-to-peak N1–P2 amplitude ratios (OOAR) between normal hearing (NH) sensitivity and moderate high-frequency sensorineural hearing loss (HFSNHL) groups when stimuli target regions of peripheral hearing sensitivity where the groups are in the normal range (i.e., 500 Hz) versus where they differ regarding presence of hearing loss (i.e., 4000 Hz).

Method:

Onset–offset N1–P2 auditory evoked responses were measured from 10 participants with normal hearing sensitivity and seven participants with moderate HFSNHL using 500-Hz and 4000-Hz narrowband noise (NBN) stimuli. Stimuli were 2000 ms with 40-ms rise-fall times presented at 50 dB SL referenced to stimulus behavioral thresholds. Amplitudes and latencies were analyzed for N1 and P2 onset and offset components via repeated measures analysis of variance (ANOVA). OOARs were compared between groups using one-way ANOVA and across stimuli per group using paired samples
t
tests.

Results:

Despite dB SPL stimulus presentation differences between groups, there were no significant differences in individual/absolute amplitude and latency waveform components between groups for either stimulus. Derived comparative calculations of OOAR for 4000-Hz NBN were significantly larger (
p
< .025; NH: .39; HFSNHL: .62) for the group with HFSNHL than the group with NH sensitivity; 500-Hz NBN OOAR did not reach significance. OOARs revealed no significant difference between stimuli for the group with normal hearing sensitivity, with .38 OOAR for both stimuli (
p
= .961). OOAR comparisons for the HFSNHL group across stimuli were significant (
p
= .012), with the 4000-Hz NBN OOAR being nearly double the size of the 500-Hz NBN OOAR.

Conclusions:

OOARs may provide insight to the balance of excitatory and inhibitory neural firing in the central auditory nervous system (CANS). Larger OOARs may be a biomarker of reduced CANS inhibition, perhaps indicative of a homeostatic central auditory gain mechanism.
Application of the Behavior Change Wheel Within the Context of Internet-Based Cognitive Behavioral Therapy for Tinnitus Management
Authors: Beukes Eldré W. , Manchaiah Vinaya , Andersson Gerhard , Maidment David W.
Published: April 2022

Purpose:

Although experiencing tinnitus can lead to many difficulties, these can be reduced by using techniques derived from cognitive behavioral therapy. Internet-based cognitive behavioral therapy (ICBT) has been developed to provide an accessible intervention. The aim of this study was to describe how ICBT can facilitate tinnitus management by identifying the active ingredients of the intervention from the perspective of health behavior change.

Method:

The ICBT intervention was evaluated using the Behavior Change Wheel in eight steps across the following three stages: (1) understanding the behavior, (2) identifying intervention options, and (3) identifying content and implementation options.

Results:

Target behaviors identified to reduce tinnitus distress, as well as additional problems associated with tinnitus, included goal setting, an increased understanding of tinnitus, encouraging deep breathing and progressive muscle relaxation, identifying and restructuring unhelpful thoughts, engaging in positive imagery, and reducing avoidance behaviors. ICBT provided the required components for individuals to be physically and psychologically capable of adapting to tinnitus, providing social and environmental opportunities to manage hearing loss through practice and training, and facilitated automatic and reflective motivation.

Conclusion:

Understanding ICBT in the context of the Behavior Change Wheel has helped identify how its effectiveness can be improved and can be used for future tinnitus intervention planning.

Supplemental Material:

https://doi.org/10.23641/asha.19555213
Analysis and design for constant current/constant voltage multi‐coil wireless power transfer system with high EMF reduction
Authors: Luo Zhichao , Pathmanathan Mehanathan , Han Wei , Nie Shuang , Lehn Peter W.
Published: April 2022

The investigation on the constant current (CC)/constant voltage (CV) charging for the electric vehicle wireless power transfer (WPT) system has been widely conducted. However, the CC/CV performance under misalignment cases has been scarcely studied especially for the multi‐coil WPT system. The resonant tank compensation methodology for the exciter‐quadrature‐repeaters (EQR) transmitter‐based multi‐coil WPT system is studied to achieve high power factor CC/CV charging with low leakage flux over ±150 mm lateral misalignment range. The EQR transmitter consists of one small exciter coil powered by a single full bridge inverter and two larger decoupled quadrature repeater coils which are magnetically coupled to the exciter coil. A variable switched capacitor is applied on the exciter side to maintain a high power factor in the CV mode. A 3‐kW experimental setup with a 200 mm nominal vertical distance was built and a three‐coil WPT system with a single large repeater coil is chosen as a comparison. Experimental results show that the EQR transmitter‐based WPT system achieves 92% coil‐to‐coil efficiency and reduces the leakage flux density by 70% compared with the existing three‐coil system in the CV mode at 150‐mm lateral misalignment.
Partial-envelope stripping and nuclear-timescale mass transfer from evolved supergiants at low metallicity
Authors: Klencki Jakub , Istrate Alina , Nelemans Gijs , Pols Onno
Published: April 2022

Stable mass transfer from a massive post-main sequence (post-MS) donor is thought to be a short-lived event of thermal-timescale mass transfer (∼10−3 M⊙yr−1) which within ≲104yr strips the donor star of nearly its entire H-rich envelope, producing a hot, compact helium star. This long-standing picture is based on stellar models with rapidly expanding Hertzprung gap (HG) donor stars. Motivated by a finding that in low-metallicity binaries, post-MS mass transfer may instead be initiated by donors already at the core-helium burning (CHeB) stage, we used the MESA stellar-evolution code to compute grids of detailed massive binary models at three metallicities: those of the Sun, the Large Magellanic Cloud (LMC,ZFe; LMC/ZFe; ⊙ ≈ 0.36), and the Small Magellanic Cloud (SMC,ZFe; SMC/ZFe; ⊙ ≈ 0.2). Our grids span a wide range in orbital periods (∼3 to 5000 days) and initial primary masses (10 M⊙to 36 − 53 M⊙, depending on metallicity). We find that metallicity strongly influences the course and outcome of mass-transfer evolution. We identify two novel types of post-MS mass transfer: (a) mass exchange on the long nuclear timescale (ΔTMT ≳ 105yr,Ṁ∼ 10−5M⊙yr−1) that continues until the end of the CHeB phase, and (b) rapid mass transfer leading to detached binaries with mass losers that are only partially stripped of their envelopes. At LMC and SMC compositions, the majority of binary models with donor masses ≥17 M⊙follow one of these two types of evolution. In neither (a) nor (b) does the donor become a fully stripped helium star by the end of CHeB. Boundaries between the different types of post-MS mass transfer evolution are associated with the degree of rapid post-MS expansion of massive stars and, for a given metallicity, are sensitive to the assumptions about internal mixing. At low metallicity, due to partial envelope stripping, we predict fewer hot fully stripped stars formed through binary interactions as well as higher compactness of the presupernova core structures of mass losers. Nuclear-timescale post-MS mass transfer suggests a strong preference for metal-poor host galaxies of ultra-luminous X-ray sources with black-hole (BH) accretors and massive donors, some of which might be the immediate progenitors of binary BH mergers. It also implies a population of interacting binaries with blue and yellow supergiant donors. Partially stripped stars could potentially explain the puzzling nitrogen-enriched slowly rotating (super)giants in the LMC.
Practical implementation of the algorithm for designing additional professional education programs using the competence-based approach
Authors: Anamova Rushana , Bykov Leonid , Kozorez Dmitri
Published: April 2022

The paper defines the methodology for designing professional retraining programs, taking into account the requirements of professional standards and applying the “one discipline—one competence” approach as its basis. The use of the described design methodology makes it possible to formalize the designing process itself and reduce it to coordinating the requirements of the professional standard with the customer’s requirements to the contents of the disciplines included in the professional retraining program.
Virtual simulators application in the foreign language studying as the factor of students motivating
Authors: Shefieva Elmira , Simonova Oksana , Bessarabova Olga
Published: April 2022

Our research paper draws attention to the problem of exploiting of the Virtual Reality simulations in studying foreign languages and we also attempt to authenticate the positive impact of employing this technology in forming an educational motivation of the students. The urgency of the investigations was promoted by the utter spreading of the immersive technologies interwoven into all spheres of our daily life. The aforementioned factors arise the significance of changing the pedagogical paradigms and doctrines to be up-to-date with the things change. Our study detected that being a complex phenomenon motivation plays a significant role in the educational process; the experimental cohort comprised 64 first year students of the of the Humanities Department, of the Hotel Business and Tourism Business specialties of the Rostov State Transport University who were asked a list of questions connected with the motivational factors; we chose a “Field Trip” simulation as a learning tool for our experiment and then statistically validated the fact of educational motivation rise after the incorporating of the aforementioned technique into the procedure of the studying of a foreign language.
Light-Emitting Diode (LED) Phototherapy versus Non-LED Phototherapy Devices for Hyperbilirubinemia in Neonates: A Systematic Review and Meta-analysis
Authors: Novoa Rommy H. , Huaman Karen , Caballero Patricia
Published: April 2022

This review was conducted to evaluate the efficacy of light-emitting diode (LED) phototherapy as compared with the conventional phototherapy in neonates with unconjugated hyperbilirubinemia and their adverse effects. We searched the following databases right from their inception till April, 2021: MEDLINE, EMBASE, Cochrane Library, and LILACS. Randomized clinical trials (RCTs) comparing the LED phototherapy with other light sources, which enrolled newborns (term and preterm) with unconjugated hyperbilirubinemia were included. We included 21 articles in this review. The treatment with the LED light therapy had a lower failure rate as compared with the non-LED one (RR = 0.60, 95% CI: 0.39–0.94). The mean duration of phototherapy was significantly shorter in the group with the LED light source as compared with the one with the non-LED light source (mean difference [hours]: −8.07, 95% CI: −8.45 to −7.68), regardless of the type of non-LED units. However, the rate of bilirubin showed a comparable decline (mean difference [mg/dL/h]: 0.01, 95% CI: −0.00, 0.03) in both the light sources, irrespective of irradiance or distance. No studies reported primary outcomes related to the neurotoxicity effects of hyperbilirubinemia in neonates. The LED light devices caused a significantly higher risk of hypothermia. Neonates were at a lower risk of developing hyperthermia and skin rash with the LED light therapy. Our findings provide support for the use of LED light source phototherapy due to its better clinical efficacy, which is evidenced by its shorter duration and lower rate of treatment failure, as compared with the non-LED light sources.

Key Points
Safety and Efficacy of Selective, Clopidogrel-Based Strategies in Acute Coronary Syndrome: A Study-Level Meta-analysis
Authors: Patti Giuseppe , Grisafi Leonardo , Spinoni Enrico Guido , Rognoni Andrea , Mennuni Marco
Published: April 2022

Objectives To investigate outcomes with selective, clopidogrel-based therapies versus conventional treatment in patients undergoing percutaneous coronary intervention (PCI), especially for acute coronary syndrome.

Background Safety and efficacy of alternative, selective, clopidogrel-based therapies after PCI are not robustly established.

Methods We performed a study-level meta-analysis on six randomized trials investigating selective clopidogrel-based therapies (three on unguided de-escalation, N = 3,473; three on guided clopidogrel therapy, N = 7,533). Control groups received ticagrelor or prasugrel treatment. Main endpoints were major bleeding, any bleeding, major adverse cardiovascular events (MACE), and net clinical endpoint.

Results The incidence of major bleeding and MACE was similar in the selective, clopidogrel-based therapy versus the conventional treatment arm (odds ratio [OR]: 0.72, 95% confidence interval [CI]: 0.51–1.01, p = 0.06; OR: 0.93, 0.72–1.20, p = 0.58; respectively). The rates of any bleeding were lower in the selective, clopidogrel-based therapy versus conventional treatment group (OR: 0.57, 95% CI: 0.40–0.80, p = 0.001); this greater safety was significant for unguided de-escalation (OR: 0.43, 95% CI: 0.32–0.58, p = 0.00001) and nonsignificant for guided clopidogrel therapy (OR: 0.72, 95% CI: 0.51–1.02, p = 0.07; p for interaction: 0.03). The incidence of the net clinical endpoint was fewer in the selective, clopidogrel-based therapy versus the conventional treatment arm (OR: 0.59, 95% CI: 0.41–0.85, p = 0.004); this benefit was significant for unguided de-escalation (OR: 0.50, 95% CI: 0.39–0.64, p < 0.00001) and nonsignificant for guided clopidogrel therapy (OR 0.85, 95% CI: 0.62–1.16, p = 0.30; p for interaction: 0.01).

Conclusion As compared with prasugrel/ticagrelor treatment, alternative, selective, clopidogrel-based approaches provide a similar protection from cardiovascular events, reduce the risk of any bleeding, and are associated with a greater net benefit. These beneficial effects were prevalent with unguided de-escalation to clopidogrel.
Electrochemical C–H Functionalization of Cyclic Amines
Authors: Qiu Youai , Feng Tian , Wang Siyi
Published: April 2022

Functionalized cyclic amines are essential structural motifs in synthetic chemistry and pharmaceutical chemistry, and Shono-type oxidation is a well-developed electrochemical approach for the synthesis of α- amines. In sharp contrast, electrochemically driven direct β-C(sp3)–H functionalization of amines has been far proven elusive. Herein, we outline the recent advances in this field and highlight our group’s effort to achieve electrochemical β-C(sp3)–H functionalization assisted by ferrocene as molecular electrocatalyst under mild conditions.

1 Introduction

2 Case studies of α-Functionalization (Shono-Type Oxidation)

3 Electrochemical β-C(sp3)–H Acylation

4 Conclusion
Smoking Prevalence, Attitude, and Cessation Training among Nursing Students in Bhubaneswar, India—A Cross-sectional Study
Authors: Dash Kulumina , Panigrahi Ansuman , Swarupa S. Bhakti , Pathak Mona , Jena Pratap Kumar
Published: April 2022

Introduction The smoking habit of health professionals including nursing students may prevent them from providing cessation advice and counseling to their patients as one cannot persuade others to quit if he/she is smoking himself/herself.

Objective The study aimed to assess the smoking prevalence, attitude, and tobacco cessation training among nursing students.

Materials and Methods During January to April 2019, we conducted a cross-sectional study among 432 third-year nursing students of eight graduate nursing colleges of Bhubaneswar using the Global Health Professional Student Survey (GHPSS) questionnaire.

Results Overall, 38 (8.8%) were current smokers. Majority of participants agreed that health professionals should receive specific training on smoking cessation techniques (91%), serve as role models for their patients and the public (94%), advise their patients to quit tobacco (96.1%). Current smokers were more likely to be males (adjusted OR [aOR]: 6.53, 95% confidence interval or CI: 2.61–16.36), those not supporting a smoking ban in discos/bars/pubs (aOR: 2.82, 95% CI: 1.13–7.05), those lacking knowledge about dangers of smoking (aOR: 2.48, 95% CI: 1.10–5.60), and those not discussing the reasons of smoking (aOR: 2.49, 95% CI: 1.05–5.93).

Conclusion Sincere efforts must be undertaken in the nursing colleges to design and implement strategies to discourage tobacco use among nursing students and adequately train them on tobacco cessation techniques.
Chronic Osteochondral Fractures of the Patella Managed with Open Reduction and Internal Fixation Yields Excellent Knee Function
Authors: Mittal Ravi , Digge Vijay K. , Nayak Tushar
Published: April 2022

Currently, the management of acute osteochondral fractures (OCFs) of the patella is well established. However, the management of chronic OCFs remains debatable, as it is not clear whether such lesions can be accurately reduced or whether they will reliably heal. With well proven results of open reduction and internal fixation (ORIF) with headless compression screws (HCS) for acute OCFs, the application of this technique in late presenting cases is inconclusive. Thus, we present the clinicoradiological outcome of patients with chronic osteochondral injuries managed with ORIF. Fifteen patients who underwent surgical fixation by ORIF with HCS for chronic OCFs of the patella, between February 2013 and June 2018, were retrospectively analyzed after a mean follow-up of 3.8 years (range: 2–7 years). The mode of injury, size of the osteochondral fragment, and knee range of motion along with Kujala's scoring were examined clinically and radiological assessment was done by X-rays and magnetic resonance imaging (MRI) scans. Fifteen patients (11 males and 4 females), with a mean age of 17 years with chronic OCF of patella were enrolled. Noncontact twisting injuries were the most common mode of injury seen in 86.66% of patients and postcontact injuries in two patients (13.33%). The mean time from trauma to presentation was 7 weeks (range: 6–14 weeks). The mean preoperative Kujala's score improved from 44 to 84.8 at 6 months and 92.6 at 2 years, postoperatively. Intraoperatively, the lesion was found in medial patellar facet in 12 patients and 3 had lesions in the central facet. The mean size of the lesion was 20 mm × 18 mm. Radiological union was observed in all patients, at a mean duration of 16 weeks (range: 12–20 weeks). One patient underwent implant removal 1 year after initial surgery for mechanical symptoms. ORIF of OCFs of the patella using headless cannulated screws is simple, reliable, reproducible, and provides satisfactory outcomes. This technique can be considered for fixation of fragments with adequate subchondral bone.
Risk Factors for Foster Care Placement in Patients with Bronchopulmonary Dysplasia
Authors: King Tyler L , Cristea A. Ioana , Slaven James E. , Niehaus Jason Z.
Published: April 2022

Objective Bronchopulmonary dysplasia (BPD) is a major cause of morbidity in neonates and can be associated with long hospitalization and high health care utilization. This extremely stressful situation can be difficult for many families and caregivers. The high-risk situation combined with increased medical complexity can result in involvement of Department of Child Services (DCS) and even foster care placement. This study seeks to define risk factors for DCS involvement and foster care placement in children with BPD.

Study Design A retrospective study of children born at less than 32 weeks of gestation born between 2010 and 2016, on oxygen at 28 days of life and discharged home from a tertiary care center.

Results A total of 246 patients were identified. DCS was involved in 49 patients with 13 requiring foster care placement. The most common correlated risk factors that were identified for DCS involvement were maternal THC (tetrahydrocannabinol) positivity, hospital policy violations, maternal mental health diagnosis, and home insecurity. Home insecurity (p < 0.005) and amphetamine use (p < 0.005) were associated with foster care placement.

Conclusion There are numerous risk factors for both DCS and foster care placement. The identification of these risk factors is important to help establish services to help families and identify potential biases to avoid.

Key Points
A review of anomalous refractive and reflective metasurfaces
Authors: Liu Siqi , Ma Zhenyu , Pei Jian , Jiao Qingbin , Yang Lin , Zhang Wei , Li Hui , Li Yuhang , Zou Yubo , Tan Xin
Published: April 2022

Abnormal refraction and reflection refers to the phenomenon in which light does not follow its traditional laws of propagation and instead is subject to refraction and reflection at abnormal angles that satisfy a generalization of Snell’s law. Metasurfaces can realize this phenomenon through appropriate selection of materials and structural design, and they have a wide range of potential applications in the military, communications, scientific, and biomedical fields. This paper summarizes the current state of research on abnormal refractive and reflective metasurfaces and their application scenarios. It discusses types of abnormal refractive and reflective metasurfaces based on their tuning modes (active and passive), their applications in different wavelength bands, and their future development. The technical obstacles that arise with existing metasurface technology are summarized, and prospects for future development and applications of abnormal refractive and reflective metasurfaces are discussed.
Acoustic coding metamaterial based on non-uniform Mie resonators
Authors: Lan Jun , Liu Yunpeng , Wang Tao , Li Yifeng , Liu Xiaozhou
Published: April 2022

Acoustic coding metamaterials have important applications in simplifying design procedure and providing a flexible approach to realize complicated functions. Here, we design a 1-bit coding metamaterial for flexibly manipulating the sound propagation path. The capability of subwavelength acoustic propagation control on coding metamaterial is attributed to the dipole-like characteristic of the Mie resonator. The Mie resonator with a subwavelength scale is constructed with a non-uniform structure, which can generate Mie resonance with dipole-like characteristic. Two kinds of coding elements are introduced by horizontally or vertically reversing the Mie resonator in each element. To verify the performance of the designed coding metamaterials, three specific metamaterial patterns are fabricated to give different trajectories of sound propagation. Our finding may open an avenue for designing acoustic metamaterials and is expected to design intelligent acoustic devices with exciting reconfigurable and programmable applications.
Unitary channel discrimination beyond group structures: Advantages of sequential and indefinite-causal-order strategies
Authors: Bavaresco Jessica , Murao Mio , Quintino Marco Túlio
Published: April 2022

For minimum-error channel discrimination tasks that involve only unitary channels, we show that sequential strategies may outperform the parallel ones. Additionally, we show that general strategies that involve indefinite causal order are also advantageous for this task. However, for the task of discriminating a uniformly distributed set of unitary channels that forms a group, we show that parallel strategies are, indeed, optimal, even when compared to general strategies. We also show that strategies based on the quantum switch cannot outperform sequential strategies in the discrimination of unitary channels. Finally, we derive an absolute upper bound for the maximal probability of successfully discriminating any set of unitary channels with any number of copies for the most general strategies that are suitable for channel discrimination. Our bound is tight since it is saturated by sets of unitary channels forming a group k-design.
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
Authors: Kumar Chandan , Luber Sandra
Published: April 2022

The direct energy functional minimization method using the orbital transformation (OT) scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) calculations. The OT method for non-uniform molecular orbitals occupations allows us to apply the ΔSCF method for various kinds of molecules and periodic systems. Vertical excitation energies of heteroaromatic molecules and condensed phase systems, such as solvated ethylene and solvated uracil obeying periodic boundary conditions, are reported using the ΔSCF method. In addition, a Re–phosphate molecule attached to the surface of anatase (TiO2) has been investigated. Additionally, we have implemented a recently proposed state-targeted energy projection ΔSCF algorithm [K. Carter-Fenk and J. M. Herbert, J. Chem. Theory Comput. 16(8), 5067–5082 (2020)] for diagonalization based SCF in CP2K. It is found that the OT scheme provides a smooth and robust SCF convergence for all investigated excitation energies and (non-)periodic systems.
Chaotic advection in a recirculating flow: Effect of a fluid–flexible-solid interaction
Authors: Prasad Vinay , Kulkarni Salil S. , Sharma Atul
Published: April 2022

The present work is on laminar recirculating flow-induced deformation as well as motion of a neutrally buoyant flexible elliptical solid, resulting in Lagrangian chaos in a two-dimensional lid-driven cavity flow. Using a fully Eulerian and monolithic approach-based single-solver for the fluid flow and flexible-solid deformation, a chaotic advection study is presented for various aspect ratios β (=0.5–1.0) and a constant volume fraction Φ=10% of an elliptical solid at a constant Ericksen number Er=0.05 and Reynolds number Re=100. Our initial analysis reveals maximum chaotic advection at β=0.5 for which a comprehensive nonlinear dynamical analysis is presented. The Poincaré map revealed elliptic islands and chaotic sea in the fluid flow. Three large elliptic islands, apart from certain smaller islands, were identified near the solid. Periodic point analysis revealed the lowest order hyperbolic/elliptic periodic points to be three. Adaptive material tracking gave a physical picture of a deforming material blob revealing its exponential stretch along with steep folds and demonstrated unstable/stable manifolds corresponding to lowest order hyperbolic points. Furthermore, adaptive material tracking demonstrates heteroclinic connections and tangles in the system that confirm the existence of chaos. For the transient as compared to the periodic flow, adaptive material tracking demonstrates a larger exponential increase of the blob’s interfacial area. The finite-time Lyapunov exponent field revealed attracting/repelling Lagrangian coherent structures and entrapped fluid zones. Our work demonstrates an immersed deformable solid-based onset of chaotic advection, for the first time in the literature, which is relevant to a wide range of applications.
Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
Authors: Høyer Nicolai Machholdt , Kjeldal Frederik Ørsted , Hillers-Bendtsen Andreas Erbs , Mikkelsen Kurt V. , Olsen Jeppe , Jørgensen Poul
Published: April 2022

We have extended cluster perturbation (CP) theory to comprehend the Lagrangian framework of coupled cluster (CC) theory and derived the CP Lagrangian energy series (LCP) where the 2n + 1/2n + 2 rules for the cluster amplitudes and multipliers are used to get the energy corrections. We have also developed the variational CP (LCP) series, where the total cluster amplitudes and multipliers are determined through the same orders as in the LCP series, but the energy is obtained by inserting the total cluster amplitudes and multipliers in the Lagrangian. The energies of the LCP series have errors that are bilinear in the errors of the total cluster amplitudes and multipliers. Test calculations have been performed for S(D) and SD(T) orbital excitation spaces. With the exception of molecular systems that have a low lying doubly excited state compared to the electronic ground state configuration, we find that the fourth order models LCPS(D−4), LCPSD(T−4), and LCPSD(T−4) give energies of CC target state quality. For the LCPS(D−4) model, CC target state quality is obtained as the LCPS(D−4) calculation determines more than 99.7% of the coupled cluster singles and doubles (CCSD) correlation energy as the numerical deviations of the LCPS(D−4) energy from the CCSD energy were more than an order of magnitude smaller than the triples correlation contribution. For the LCPSD(T−4) and LCPSD(T−4) models, CC target state quality was obtained, given that the LCPSD(T−4) and LCPSD(T−4) calculations recover more than 99% of the coupled cluster singles doubles and triples (CCSDT) correlation contribution and as the numerical deviations of the LCPSD(T−4) and LCPSD(T−4) energies from the CCSDT energy were nearly and order of magnitude smaller than the quadruples correlation contribution. We, thus, suggest that the fourth order models may replace the full target CC models with no or very limited loss of accuracy.
Wake aerodynamics of flapping systems in formation flight
Authors: Chakraborty Priyam , Roy Arnab
Published: April 2022

Birds form groups to survive in long-distance flight. Since birds trace the wakes of their leaders in formation, we hypothesize that mechanistic signal transmission through wakes is universal. We use aerodynamics to identify these signals and elucidate their transport in a modeled dipolar double gyre wake. The model illustrates that the gradients of signals favor a V-shaped formation. The present work has implications in bio-inspired design and the solution of dilemma in cooperative formation flight.
A multi-ion electrophoretic pump for simultaneous on-chip delivery of H+, Na+, and Cl−
Authors: Jia Manping , Jafari Mohammad , Pansodtee Pattawong , Teodorescu Mircea , Gomez Marcella , Rolandi Marco
Published: April 2022

Ions and biomolecules are signal carriers in biological systems and transfer information for intracellular communication and organism function. As such, bioelectronic devices that conduct ions rather than electrons and holes provide an interface to monitor and control physiological processes. These processes often are affected by multiple distinct ionic species. Here, we develop an ion pump that can control the delivery of multiple ionic species on the same chip. We demonstrate on-chip delivery of H+, Na+, and Cl− by monitoring the dynamic concentration change using fluorescent dyes. We integrate the multi-ion pump with machine-learning driven closed-loop control of delivery to ensure precise dose control. The ability to deliver multiple ions with tight control of their concentrations has the potential to finely regulate the extracellular environment and precisely control physiological processes.
Estimating the filtering of turbulence properties by finite-sized particles using analytical energy spectra
Authors: Teixeira Miguel A. C. , Mériaux Catherine A.
Published: April 2022

Finite-sized neutrally buoyant particles suspended in a turbulent flow do not typically follow the fluid motion, whereas sufficiently small neutrally buoyant particles, known as tracers, do. Turbulence properties probed by the two types of particles, thus, differ primarily due to spatial filtering, whereby scales of motion in the energy spectrum smaller than the particle diameter D are suppressed, whereas those larger are retained. In this study, this filtering effect is quantified for flows with Reynolds numbers in the range Reλ≈32–2000 using a model of isotropic and homogeneous turbulence based on analytical wavenumber and Lagrangian frequency energy spectra. The coefficients scaling these spectra are estimated by comparing the dissipation rate, amplitude of the frequency spectrum, and acceleration variance for the fluid motion, as well as the acceleration and velocity variances of the particle motion, with laboratory experiments and numerical simulations. The model reproduces scalings for the acceleration variances of both the fluid and the particles at high Reynolds number. The model is then used to predict the ratios of the velocity variance, acceleration variance, and the dissipation rate obtained from the particles to those of the flow. These ratios depart from 1 as D increases (as expected), but the fluid velocity variance is much less severely underestimated by the particle motion than the acceleration variance and dissipation rate, for a given D and Reλ. These results allow delimiting more systematically the conditions under which finite-sized neutrally buoyant particles could be as useful to probe turbulent flows as tracer particles in laboratory experiments.
Microfluidic system for near-patient extraction and detection of miR-122 microRNA biomarker for drug-induced liver injury diagnostics
Authors: Kersaudy-Kerhoas Maïwenn , Liga Antonio , Roychoudhury Appan , Stamouli Marilena , Grant Rhiannon , Carrera Damaso Sanchez , Schulze Holger , Mielczarek Witold , Oosthuyzen Wilna , Quintana Juan F. , Dickinson Paul , Buck Amy H. , Leslie Nicholas R. , Haas Jurgen , Bachmann Till T. , Dear James W.
Published: April 2022

Drug-induced liver injury (DILI) results in over 100 000 hospital attendances per year in the UK alone and is a leading cause for the post-marketing withdrawal of new drugs, leading to significant financial losses. MicroRNA-122 (miR-122) has been proposed as a sensitive DILI marker although no commercial applications are available yet. Extracellular blood microRNAs (miRNAs) are promising clinical biomarkers but their measurement at point of care remains time-consuming, technically challenging, and expensive. For circulating miRNA to have an impact on healthcare, a key challenge to overcome is the development of rapid and reliable low-cost sample preparation. There is an acknowledged issue with miRNA stability in the presence of hemolysis and platelet activation, and no solution has been demonstrated for fast and robust extraction at the site of blood draw. Here, we report a novel microfluidic platform for the extraction of circulating miR-122 from blood enabled by a vertical approach and gravity-based bubble mixing. The performance of this disposable cartridge was verified by standard quantitative polymerase chain reaction analysis on extracted miR-122. The cartridge performed equivalently or better than standard bench extraction kits. The extraction cartridge was combined with electrochemical impedance spectroscopy to detect miR-122 as an initial proof-of-concept toward an application in point-of-care detection. This platform enables the standardization of sample preparation and the detection of miRNAs at the point of blood draw and in resource limited settings and could aid the introduction of miRNA-based assays into routine clinical practice.
Ferroelectric polarization tailored interfacial charge distribution to modify magnetic properties of two-dimensional Janus FeBrI/In2S3 heterostructures
Authors: Li Rui , Jiang Jiawei , Mi Wenbo , Bai Haili
Published: April 2022

The discovery of two-dimensional magnetic and ferroelectric materials provides a feasible opportunity to realize the nonvolatile electrical control of magnetic properties in van der Waals multiferroic heterostructures. Here, based on the density of functional theory, we study the electronic structures and magnetic properties of the Janus FeBrI/In2S3 multiferroic heterostructure. The Curie temperature and magnetic anisotropy energy (MAE) can be modulated by the ferroelectric polarization due to the interfacial charge redistribution. According to the orbital-resolved magnetocrystalline anisotropy energy (EMCA) and the second-order perturbation theory, the difference of EMCA mainly stems from the change in electronic states near the Fermi level, which is associated with interfacial charge redistribution in different ferroelectric polarization directions. These findings not only reveal the physical mechanism of the change of MAE in detail but also suggest a feasible strategy to modulate the magnetic properties.
Perfect magnetic mirror based on magnetic dipole scattering in all-dielectric resonators
Authors: Yu Yang , Li Yong-Qian , Salas-Montiel Rafael , Qiao Da-Yong
Published: April 2022

Perfect magnetic mirrors are important optical devices for the development of novel optical detectors, solar cells, and imaging devices. They have the property of only reversing the magnetic field of a light wave upon reflection, for instance, in functional optical metasurfaces. To design an optical magnetic mirror, high-refractive-index dielectric nanostructures that support strong magnetic dipole (MD) response in the optical wavelength range are used. However, the spectral overlap between the MD and electric dipole in dielectric resonators degrades the magnetic mirror reflection. Here, we propose and demonstrate a perfect optical magnetic mirror metasurface that totally reflects an incident wave without electric field phase change. In this perfect magnetic mirror, the electric dipole radiation is completely suppressed by the radiation of the anapole mode in the spectral range where the destructive interference between the electric dipole and toroidal dipole occurs. By fine-tuning the size parameters of the dielectric resonators, we show near-perfect MD scattering as a result of the spectral overlap between MD resonance and anapole mode. The optical magnetic mirror can be tuned from the visible to near-infrared range by scaling the sizes of the resonators. The MD scattering resonators promote the perfect magnetic mirror, a promising platform for designing photodetectors, biological sensors, and reflected waveplates.
Water as a contrast agent to quantify surface chemistry and physics using second harmonic scattering and imaging: A perspective
Authors: Roesel D. , Eremchev M. , Schönfeldová T. , Lee S. , Roke S.
Published: April 2022

Molecular level interactions that take place at the interface of different materials determine their local electrical, chemical, and mechanical properties. In the case of solid interfaces, this information has traditionally been obtained with experimental techniques that require ultra-high vacuum conditions. However, these methods are not suitable for studying surface chemistry of aqueous interfaces. Recently, an approach emerged for probing such interfaces using interfacial water as a contrast agent. This approach is based on second harmonic generation from water molecules next to a charged interface and can be utilized in both scattering and microscopy geometries. In this Perspective, we explain this approach in more detail and provide examples and comparisons for a diverse set of applications: colloid science and solid state physics, illustrated by silica–water surface chemistry, and biophysics, illustrated by membrane–water–ion channel interactions. Those two diverse applications show that by following the structure of interfacial water, it is possible to extract and quantify important chemical parameters such as surface potential values, structure of the electric double layer, and local dissociation constants that are useful in many different contexts.
Nucleic acid folding simulations using a physics-based atomistic free energy model
Authors: Mak Chi H.
Published: April 2022

Performing full-resolution atomistic simulations of nucleic acid folding has remained a challenge for biomolecular modeling. Understanding how nucleic acids fold and how they transition between different folded structures as they unfold and refold has important implications for biology. This paper reports a theoretical model and computer simulation of the ab initio folding of DNA inverted repeat sequences. The formulation is based on an all-atom conformational model of the sugar-phosphate backbone via chain closure, and it incorporates three major molecular-level driving forces—base stacking, counterion-induced backbone self-interactions, and base pairing—via separate analytical theories designed to capture and reproduce the effects of the solvent without requiring explicit water and ions in the simulation. To accelerate computational throughput, a mixed numerical/analytical algorithm for the calculation of the backbone conformational volume is incorporated into the Monte Carlo simulation, and special stochastic sampling techniques were employed to achieve the computational efficiency needed to fold nucleic acids from scratch. This paper describes implementation details, benchmark results, and the advantages and technical challenges with this approach.
Hemorheological and biochemical study in patients with liver cirrhosis
Authors: Sarabia Aldana Christian Alejandra , Medina-Torres Luis , Calderas Fausto , Ramírez-Torres Luis Antonio , Núñez-Ramírez Diola-Marina , Herrera-Valencia Edtson Emilio , Bernad-Bernad Ma. Josefa , Manero Octavio
Published: April 2022

In this study, rheological techniques are used to measure the flow properties of blood from 52 patients with liver cirrhosis. A comparative analysis included a control group (23 persons) to determine the stage of the disease in cirrhotic patients. An important correlation relating the blood biochemical composition with the rheological response was found. Two rheological techniques were employed: simple shear-flow and small amplitude oscillatory shear. The “whole blood viscosity” (WBV) exhibits non-Newtonian shear-thinning behavior. Cirrhotic patients show low WBV levels as well as low values of viscoelastic response compared to those of the control group. Viscosity curves in decompensated cirrhotic patients tend toward a Newtonian behavior (constant viscosity) at high shear rates. Regarding the complex viscosity, there are clear differences between compensated and decompensated patients. The viscoelastic response reveals a change in the slope of the elastic modulus (G′) with frequency as compared to the response of the control group. In general, blood elasticity was observed to decrease as the disease progresses (i.e., blood tends to become less elastic, becoming a Newtonian fluid in advanced cirrhotic patients). These results represent a promising alternative to evaluate the incidence of cirrhosis in patients using fast, inexpensive, and noninvasive tests to confirm liver cirrhosis diseases.
The aerobreakup of bubbles in continuous airflow
Authors: Wang Ziyue , Liu Liansheng , Duan Runze , Tian Liang
Published: April 2022

Floating soap bubbles usually break up owing to gravitational drainage, surface evaporation, environmental disturbances, and collisions with objects. If a gust of wind blows into a bubble, does the bubble break, and, if so, how does it do so? This study reports experiments that use a high-speed camera to examine the dynamic behaviors of a suspended bubble that is suddenly exposed to continuous airflow. Specifically, the behaviors and mechanisms of the aerobreakup of bubbles are explored. The suspended bubble undergoes shedding and deformation under aerodynamic force and flows with airflow. As the Weber number (We) increases, the parameter of Taylor deformation (DT) first increases and then decreases. At a higher Reynolds number, K–H waves appear on the surface of the film owing to the strong shear of airflow on the liquid film. Most such bubbles break due to the shear of the wake vortices on the leeward surface or surface waves on the windward surface, both of which are shearing. The aerobreakup of the bubbles becomes more severe with an increase in We, and they successively exhibit modes of wind-flowing, leeward breakup, windward breakup, and multihole breakup.
Design of the scintillator imaging lens for the neutron imaging system at the 100 kJ-level laser facility
Authors: Li Qiukai , Chen Zhongjing , Xu Tao , Yan Yadong , Wang Feng , He Junhua
Published: April 2022

Deuterium–tritium neutron yield has reached up to about 1013 at the 100 kJ-level laser facility, which makes measurement of neutron emission images possible with the neutron imaging system. There are two methods to collect neutron images from the scintillator array, optical fiber taper and the lens system. Here, we report a design of the lens system for the neutron imaging system at the 100 kJ-level laser facility. The lens system, which consists of a nine-element collecting lens, with a spatial resolution of 20 µm and a light-collection efficiency of 5.9% has been designed.