bluuebunny/crossref_metadata_2025_split huggingface dataset:
Machine learning based charge mobility prediction for organic semiconductors
Authors: Tan Tianhao , Wang Dong 
Published: February 2023

Transfer integral is a crucial parameter that determines the charge mobility of organic semiconductors, and it is very sensitive to molecular packing motifs. The quantum chemical calculation of transfer integrals for all the molecular pairs in organic materials is usually an unaffordable task; fortunately, it can be accelerated by the data-driven machine learning method now. In this work, we develop machine learning models based on artificial neutral networks to predict transfer integrals accurately and efficiently for four typical organic semiconductor molecules: quadruple thiophene (QT), pentacene, rubrene, and dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DNTT). We test various forms of features and labels and evaluate the accuracy of different models. With the implementation of a data augmentation scheme, we have achieved a very high accuracy with the determination coefficient of 0.97 and mean absolute error of 4.5 meV for QT, and similar accuracy for the other three molecules. We apply these models to studying charge transport in organic crystals with dynamic disorders at 300 K and obtain the charge mobility and anisotropy in perfect agreement with the brutal force quantum chemical calculation. If more molecular packings representing the amorphous phase of organic solids are supplemented to the dataset, the current models can be refined to study charge transport in organic thin films with polymorphs and static disorders.
Secreted metabolome of porcine blastocysts encapsulated within
Authors: Walsh Sophie C. , Miles Jeremy R. , Broeckling Corey D. , Rempel Lea A. , Wright-Johnson Elane C. , Pannier Angela K. 
Published: February 2023

Context The exact mechanisms regulating the initiation of porcine conceptus elongation are not known due to the complexity of the uterine environment. Aims To identify contributing factors for initiation of conceptus elongation in vitro, this study evaluated differential metabolite abundance within media following culture of blastocysts within unmodified alginate (ALG) or Arg-Gly-Asp (RGD)-modified alginate hydrogel culture systems. Methods Blastocysts were harvested from pregnant gilts, encapsulated within ALG or RGD or as non-encapsulated control blastocysts (CONT), and cultured. At the termination of 96 h culture, media were separated into blastocyst media groups: non-encapsulated control blastocysts (CONT); ALG and RGD blastocysts with no morphological change (ALG− and RGD−); ALG and RGD blastocysts with morphological changes (ALG+ and RGD+) and evaluated for non-targeted metabolomic profiling by liquid chromatography (LC)–mass spectrometry (MS) techniques and gas chromatography–(GC–MS). Key results Analysis of variance identified 280 (LC–MS) and 1 (GC–MS) compounds that differed (P < 0.05), of which 134 (LC–MS) and 1 (GC–MS) were annotated. Metabolites abundance between ALG+ vs ALG−, RGD+ vs RGD−, and RGD+ vs ALG+ were further investigated to identify potential differences in metabolic processes during the initiation of elongation. Conclusions This study identified changes in phospholipid, glycosphingolipid, lipid signalling, and amino acid metabolic processes as potential RGD-independent mechanisms of elongation and identified changes in lysophosphatidylcholine and sphingolipid secretions during RGD-mediated elongation. Implications These results illustrate changes in phospholipid and sphingolipid metabolic processes and secretions may act as mediators of the RGD-integrin adhesion that promotes porcine conceptus elongation.
Drying of tundra landscapes will limit subsidence-induced acceleration of permafrost thaw
Authors: Painter Scott L. , Coon Ethan T. , Khattak Ahmad Jan , Jastrow Julie D. 
Published: February 2023

We used a model for permafrost hydrology informed by detailed measurements of soil ice content to better understand the potential risk of abrupt permafrost thaw triggered by melting ground ice, a key open question associated with permafrost response to a warming Arctic. Our spatially resolved simulations of a well-characterized site in polygonal tundra near Utqiaġvik, Alaska, agree well with multiple types of observations in the current climate. Projections indicate 63 cm of bulk subsidence from 2006 to 2100 in the strong-warming Representative Concentration Pathway 8.5 climate. Permafrost thaw as measured by the increase in active layer thickness (ALT)—the thickness of the soil layer that thaws each summer—is accelerated by subsidence, but the effect is relatively small. The ALT increases from the current-day value of approximately 50 cm to approximately 180 cm by 2100 when subsidence is included compared to about 160 cm when it is neglected. In these simulations, previously identified positive feedbacks between subsidence and thaw are self-limiting on decadal time frames because landscape runoff and increasing evapotranspiration result in drier tundra with weaker surface/atmosphere coupling. These results for a tundra site that is representative of large swathes of the Alaska North Slope suggest that subsidence is unlikely to lead to abrupt thaw over large areas. However, subsidence does have significant effects on the hydrology of polygonal tundra. Specifically, subsidence increases landscape runoff, which helps maintain streamflow in the face of increased evapotranspiration but also causes drier tundra conditions that could have deleterious effects on sensitive Arctic wetland ecosystems.
Assessing interactional competence
Authors: Lam Daniel M. K. , Galaczi Evelina , Nakatsuhara Fumiyo , May Lyn 
Published: February 2023

AbstractThis paper is positioned at the interface of second/foreign language (L2) assessment and Conversation Analysis-Second Language Acquisition (CA-SLA). It explores challenges of ratability in assessing interactional competence (IC) from three dimensions: an overview of the conceptual and terminological convergence/divergence in the CA-SLA and L2 assessment literature, a micro-analytic Conversation Analysis of test-taker interactions, and the operationalisation of IC construct features in rating scales across assessment contexts. It draws insights from these dimensions into a discussion of the nature of the IC construct and the challenges of IC ratability, and concludes with suggestions on ways in which insights from CA research can contribute to addressing these issues.
Assessing interactional competence in secondary schools
Authors: Barth-Weingarten Dagmar , Freitag-Hild Britta 
Published: February 2023

AbstractInteractional competence (IC) is a crucial component of teaching and assessing speaking in second/foreign languages in general. However, SLA research based on Conversation Analysis (CA) has shown that IC is a complex phenomenon, and while a qualitative approach to assessing IC is needed, it is time-consuming. At the same time, assessment in the foreign-language classroom has to be both manageable for teachers and it should provide learners with reliable and supportive feedback about their specific strengths and weaknesses. This paper offers some solutions for these issues. It will draw on previous proposals in CA to employ generic organizations of practice as a way to manage the complexity of the IC concept. Second, it will show how one of these organizations – action accomplishment – can be operationalized for assessment purposes in public-school classrooms. This includes a discussion of the CEFR Companion’s approach to ‘action’. Finally, it will present a possible rubric for action accomplishment. Our approach to assessing will be illustrated through the analysis of a sample role play with two foreign-language learners from a corpus of 14 2–4 minute role plays, recorded with beginning-to-intermediary-level learners of English as a foreign language in two German secondary schools.
Fan translation and film criticism in China
Authors: Guo Ting 
Published: February 2023

Abstract
Film criticism in China has been changing due to a growing fan community and their active participation in online
film reviewing. While social media has democratized who can write reviews, there remain distinct hierarchies of professional and
amateur reviewers. Drawing upon Henry Jenkins’ (2006b) concept of “knowledge community”
and Alex Bruns’ “produsage” model (2008), this article will explore how Chinese film
fans use translation to shape the online reception of a film and participate in the debates over film criticism in the digital
age. Through a case study of the Chinese translations of an English review of The Wandering Earth (2019), a
Chinese sci-fi blockbuster, it argues that translation, as an alternative form of self-expression, constitutes both an
important cinematic experience for fans and a response by grassroots consumers to the existing reviewing system influenced by
media capital.
Bidirectional vortex stabilization of a supersonic inductively coupled plasma torch
Authors: Pascale A , Lafleur T , Corr C S 
Published: February 2023

Abstract
Radio-frequency (RF) inductively coupled plasma (ICP) torches using a supersonic nozzle have many industrial materials processing applications and have also been proposed as novel electrothermal plasma thrusters for space propulsion. The gas injection method in plasma torches plays an important role in both gas heating dynamics and overall discharge stabilization. Here, we investigate reverse vortex gas injection into a supersonic ICP torch for RF powers up to 1 kW, argon mass flow rates between 15 and 180 mg s−1, and plasma torch pressures from ∼270 Pa to ∼50 kPa. In this configuration, gas is injected tangentially just upstream of the nozzle inlet. This produces a bidirectional vortex flow field where gas first spirals upwards along the outer edge of the plasma torch walls, before then reversing direction at the torch end and spiralling back down through the central plasma region towards the nozzle exit. Results are compared to a more conventional forward vortex configuration where gas is instead injected tangentially from the upstream end of the torch, and which forms a unidirectional vortex that spirals towards the downstream nozzle. While performance is similar for gas flows below 80 mg s−1, we show that at higher mass flow rates both the effective torch stagnation temperature and thermal efficiency can be increased by almost 50% with reverse vortex injection. Considering that the measured RF antenna-plasma power transfer efficiency is similar for both configurations, this enhancement occurs because of the unique bidirectional vortex flow field which leads to reduced gas-wall heat losses and consequently an increased enthalpy flow leaving the torch.
Ag2SO4-Ag2S transformation in SnO2-based nanofibers for high selectivity and response H2S sensors
Authors: Wang Weiming , Li Ji , Hu Bo , Zhou Shiqiang , Cai Yong , Zhang Ming 
Published: February 2023

Abstract
Tin-based gas sensors have been developed for many years owing to their advantages of low price, high response and stability. However, selectivity remains a significant issue. Herein, Ag-SnO2 nanofibers are synthesized using AgCl as the doping reagent. The 3%Ag-SnO2 nanofibers sensors show a high response of 68 toward 1 ppm H2S at 90 °C. Besides, the sensor with 3% AgCl possesses the shortest response time about 136 s at 150 °C which is only 30% value of the sensor without AgCl doping. It is also demonstrated that the nanofibers show a high selectivity towards H2S. According to the ex situ x-ray photoelectron spectrum and x-ray diffraction results, AgCl was transferred to Ag2S after Ag-SnO2 was exposed to H2S, and reversible transformation between Ag2SO4 and Ag2S was the main mechanism for H2S detection. Compared with pure SnO2 nanofiber sensors, the presence of Ag2S with high conductivity greatly affects the resistance to H2S, resulting in high selectivity and response. This mechanism differs from that of the transformation between Ag2O and Ag2SO4. This study may provide a new strategy for the design and investigation of sensors with high selectivity.
Rare-earth orthovanadate nanoparticles trigger Ca2+-dependent eryptosis
Authors: Yefimova Svetlana , Onishchenko Anatolii , Klochkov Vladimir , Myasoedov Valeriy , Kot Yurii , Tryfonyuk Liliya , Knigavko Oleksandr , Maksimchuk Pavel , Kökbaş Umut , Kalashnyk-Vakulenko Yuliia , Arkatov Andrii , Khanzhyn Vladyslav , Prokopyuk Volodymyr , Vyshnytska Iryna , Tkachenko Anton 
Published: February 2023

Abstract

Introduction. Rare-earth orthovanadate nanoparticles (ReVO4:Eu3+, Re = Gd, Y or La) are promising agents for photodynamic therapy of cancer due to their modifiable redox properties. However, their toxicity limits their application. Objective. The aim of this research was to elucidate pro-eryptotic effects of GdVO4:Eu3+ and LaVO4:Eu3+ nanoparticles with identification of underlying mechanisms of eryptosis induction and to determine their pharmacological potential in eryptosis-related diseases. Methods. Blood samples (n = 9) were incubated for 24 h with 0–10–20–40–80 mg l−1 GdVO4:Eu3+ or LaVO4:Eu3+ nanoparticles, washed and used to prepare erythrocyte suspensions to analyze the cell membrane scrambling (annexin-V-FITC staining), cell shrinkage (forward scatter signaling), reactive oxygen species (ROS) generation through 2′,7′-dichlorodihydrofluorescein diacetate (H2DCFDA) staining and intracellular Ca2+ levels via FLUO4 AM staining by flow cytometry. Internalization of europium-enabled luminescent GdVO4:Eu3+ and LaVO4:Eu3+ nanoparticles was assessed by confocal laser scanning microscopy. Results. Both nanoparticles triggered eryptosis at concentrations of 80 mg l−1. ROS-mediated mechanisms were not involved in rare-earth orthovanadate nanoparticles-induced eryptosis. Elevated cytosolic Ca2+ concentrations were revealed even at subtoxic concentrations of nanoparticles. LaVO4:Eu3+ nanoparticles increased intracellular calcium levels in a more pronounced way compared with GdVO4:Eu3+ nanoparticles. Our data disclose that the small-sized (15 nm) GdVO4:Eu3+ nanoparticles were internalized after a 24 h incubation, while the large-sized (∼30 nm) LaVO4:Eu3+ nanoparticles were localized preferentially around erythrocytes. Conclusions. Both internalized GdVO4:Eu3+ and non-internalized LaVO4:Eu3+ nanoparticles (80 mg l−1) promote eryptosis of erythrocytes after a 24 h exposure in vitro via Ca2+ signaling without involvement of oxidative stress. Eryptosis is a promising model for assessing nanotoxicity.
Derivation of the fractional porous medium equation from a microscopic dynamics
Authors: Cardoso Pedro , Paula Renato de , Gonçalves Patrícia 
Published: February 2023

Abstract
In this article we derive the fractional porous medium equation for any power of the fractional Laplacian as the hydrodynamic limit of a microscopic dynamics of random particles with long range interactions, but the jump rate highly depends on the occupancy near the sites where the interactions take place.
Stereotactic body radiation therapy (SBRT) following Yttrium-90 (90Y) selective internal radiation therapy (SIRT): a feasibility planning study using 90Y delivered dose
Authors: Mee Stephen F , Polan Daniel F , Dewaraja Yuni K , Cuneo Kyle C , Gemmete Joseph J , Evans Joseph R , Lawrence Theodore S , Dow Janell S , Mikell Justin K 
Published: February 2023

Abstract

Objective. 90Y selective internal radiation therapy (SIRT) treatment of hepatocellular carcinoma (HCC) can potentially underdose lesions, as identified on post-therapy PET/CT imaging. This study introduces a methodology and explores the feasibility for selectively treating SIRT-underdosed HCC lesions, or lesion subvolumes, with stereotactic body radiation therapy (SBRT) following post-SIRT dosimetry. Approach. We retrospectively analyzed post-treatment PET/CT images of 20 HCC patients after 90Y SIRT. Predicted tumor response from SIRT was quantified based on personalized post-therapy dosimetry and corresponding response models. Predicted non-responding tumor regions were then targeted with a hypothetical SBRT boost plan using a framework for selecting eligible tumors and tumor subregions. SBRT boost plans were compared to SBRT plans targeting all tumors irrespective of SIRT dose with the same prescription and organ-at-risk (OAR) objectives. The potential benefit of SIRT followed by a SBRT was evaluated based on OAR dose and predicted toxicity compared to the independent SBRT treatment. Main results. Following SIRT, 14/20 patients had at least one predicted non-responding tumor considered eligible for a SBRT boost. When comparing SBRT plans, 10/14 (71%) SBRTboost and 12/20 (60%) SBRTalone plans were within OAR dose constraints. For three patients, SBRTboost plans were within OAR constraints while SBRTalone plans were not. Across the 14 eligible patients, SBRTboost plans had significantly less dose to the healthy liver (decrease in mean dose was on average ± standard deviation, 2.09 Gy ± 1.99 Gy, ) and reduced the overall targeted PTV volume (39% ± 21%) compared with SBRTalone. Significance. A clinical methodology for treating HCC using a synergized SIRT and SBRT approach is presented, demonstrating that it could reduce normal tissue toxicity risk in a majority of our retrospectively evaluated cases. Selectively targeting SIRT underdosed HCC lesions, or lesion subvolumes, with SBRT could improve tumor control and patient outcomes post-SIRT and allow SIRT to function as a target debulking tool for cases when SBRT is not independently feasible.
Reverberant magnetic resonance elastographic imaging using a single mechanical driver
Authors: Kabir Irteza Enan , Caban-Rivera Diego A , Ormachea Juvenal , Parker Kevin J , Johnson Curtis L , Doyley Marvin M 
Published: February 2023

AbstractReverberant elastography provides fast and robust estimates of shear modulus; however, its reliance on multiple mechanical drivers hampers clinical utility. In this work, we hypothesize that for constrained organs such as the brain, reverberant elastography can produce accurate magnetic resonance elastograms with a single mechanical driver. To corroborate this hypothesis, we performed studies on healthy volunteers (n= 3); and a constrained calibrated brain phantom containing spherical inclusions with diameters ranging from 4–18 mm. In both studies (i.e. phantom and clinical), imaging was performed at frequencies of 50 and 70 Hz. We used the accuracy and contrast-to-noise ratio performance metrics to evaluate reverberant elastograms relative to those computed using the established subzone inversion method. Errors incurred in reverberant elastograms varied from 1.3% to 16.6% when imaging at 50 Hz and 3.1% and 16.8% when imaging at 70 Hz. In contrast, errors incurred in subzone elastograms ranged from 1.9% to 13% at 50 Hz and 3.6% to 14.9% at 70 Hz. The contrast-to-noise ratio of reverberant elastograms ranged from 63.1 to 73 dB compared to 65 to 66.2 dB for subzone elastograms. The average global brain shear modulus estimated from reverberant and subzone elastograms was 2.36 ± 0.07 kPa and 2.38 ± 0.11 kPa, respectively, when imaging at 50 Hz and 2.70 ± 0.20 kPa and 2.89 ± 0.60 kPa respectively, when imaging at 70 Hz. The results of this investigation demonstrate that reverberant elastography can produce accurate, high-quality elastograms of the brain with a single mechanical driver.
Electrical characterization of Au/Ni Schottky contacts on GaN synthesized using electrodeposition
Authors: Ali Abdulraoof I , Omotoso Ezekiel , Nel Jacqueline M , Meyer Walter E 
Published: February 2023

Abstract
Gallium nitride thin films have attracted attention due to their prospects in semiconductor devices and technology. In this study, we investigate the electrical properties and perform deep level transient spectroscopy (DLTS) on Au/Ni Schottky diodes fabricated on gallium nitride thin films that were synthesized by electrodeposition on a Si(111) substrate from a solution containing gallium nitrate (Ga(NO3)3) and ammonium nitrate (NH4(NO3)) using current densities of 1 and 3 mA cm−2. The thin films were found to crystallize in the wurtzite hexagonal structure with crystallite sizes of approximately 20 nm. Scanning electron microscopy and atomic force microscopy were used to characterize the microstructure of the GaN thin films. The Schottky diodes had good rectifying properties, corresponding to n-type material. The diodes had a IV barrier heights of 0.76 eV and 0.60 eV; a CV barrier heights of 0.92 eV and 0.71 eV; and carrier densities of 1.2 × 1016 cm−3, and 1.7 × 1016 cm−3, for material deposited under 1 mA cm−2 and 3 mA cm−2, respectively. By fitting a model taking both thermionic emission as well as conduction through the polycrystalline bulk into account, it was found that the grain boundary potential of the GaN crystallites was 0.29 V. The DLTS study revealed different dominant DLTS peaks in each as-grown sample with activation energies of 0.49 and 0.48 eV with capture cross-sections of 9 × 10−15 and 4 × 10−16 cm2, in the material grown under 1 mA cm−2 and 3 mA cm−2 current density, respectively. The defects seem to be similar to defects found in heavily damaged GaN and GaN grown on highly mismatched or cracked substrates, and are probably not simple defects.
Thickness dependence of resistive switching characteristics of the sol–gel processed Y2O3 RRAM devices
Authors: Kim Kyoungdu , Kim Hae-In , Lee Taehun , Lee Won-Yong , Bae Jin-Hyuk , Kang In Man , Lee Sin-Hyung , Kim Kwangeun , Jang Jaewon 
Published: February 2023

Abstract
In this study, yttrium oxide (Y2O3)-based resistive random-access memory (RRAM) devices were fabricated using the sol–gel method. The fabricated Y2O3 RRAM devices exhibited conventional bipolar RRAM device characteristics and did not require a forming process. The Y2O3 film thickness was controlled by varying the liquid-phase precursor concentration. As the concentration increased, thicker Y2O3 films were formed. In addition, the concentration of oxygen vacancies increased. The RRAM device properties were not observed for thin Y2O3 films, which had the lowest oxygen vacancy concentration. Moreover, RRAM devices, which consisted of the thickest Y2O3 films with the largest oxygen vacancy concentration, showed poor non-volatile properties. The optimized Y2O3-based RRAM devices with a thickness of 37 nm showed conventional bipolar RRAM device characteristics, which did not require an initial forming process. The fabricated RRAM devices showed a high resistance state to low resistance state ratio of over 104, less than +1.5 V of SET voltage, and −15.0 V of RESET voltage. The RRAM devices also showed promising non-volatile memory properties, without significant degradation after 103 s retention and 102 cycle endurance tests.
Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices
Authors: Svejstrup Waldemar , Maiani Andrea , Van Hoogdalem Kevin , Flensberg Karsten 
Published: February 2023

Abstract
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread methods for this purpose are the Thomas-Fermi (TF) approximation, which provides quick approximate results, and the Schrödinger-Poisson (SP) method, which better takes into account quantum mechanical effects. The mentioned methods suffer from relevant shortcomings: the TF method fails to take into account quantum confinement effects that are crucial in heterostructures, while the SP method suffers severe scalability problems. This paper outlines the application of an orbital-free approach inspired by density functional theory. By introducing gradient terms in the kinetic energy functional, our proposed method incorporates corrections to the electronic density due to quantum confinement while it preserves the scalability of a theory that can be expressed as a functional minimization problem. This method offers a new approach to addressing large-scale electrostatic simulations of quantum nanoelectronic devices.