bluuebunny/crossref_metadata_2025 huggingface dataset:
Die COVID-19-Pandemie als Chance für Teletherapie? –
Eine Umfrage bei Vertreter*innen von
Gesundheitsfachberufen
Authors: Richter Birte , Wattenberg Ivonne , Vollmer Anna-Lisa , Hornberg Claudia , Wrede Britta , Lätzsch Rebecca
Published: August 2021

Ziel der Studie Ziel der Studie war die Bereitstellung von Ergebnissen zur
Nutzung von Teletherapie während der Corona-Pandemie durch
Vertreter*innen von drei Gesundheitsfachberufen.

Methoden Im Rahmen einer fragebogengestützten Online-Erhebung
wurden 282 Beschäftigte der Ergotherapie, Physiotherapie und
Sprachtherapie/Logopädie zu Nutzungsverhalten,
Herausforderungen, Potentialen und Rahmenbedingungen von Teletherapie
befragt.

Ergebnisse Insbesondere Ergotherapeut*innen und
Logopäd*innen nutzen die Therapieform. Teletherapie bietet aus
Sicht der Befragten auch unabhängig von der Corona-Pandemie Potenzial
als alternative Therapieform. Allerdings ist der Bedarf an
Unterstützungsangeboten und Schulungen im Bereich der Teletherapie
groß.

Schlussfolgerung Für eine langfristige Etablierung der
Therapieform sind neben technischen Anforderungen und Schulungsangeboten
insbesondere Klärungen zu zukünftigen
Abrechnungsformalitäten nötig.
The Correlation of Lung Function Parameters, Blood Pressure and Beta-Blocker Medication in a General Population
Authors: Schäper Christoph , Ittermann Till , Gläser Sven , Dörr Marcus , Völzke Henry , Stubbe Beate , Felix Stephan B. , Ewert Ralf , Bollmann Tom
Published: August 2021

Objectives Prior studies have investigated possible links between blood pressure, antihypertensive medication, especially beta-blockers and impairment of lung function. The aim of our study was to investigate an association between blood pressure, antihypertensive medication, focusing on beta-blockers, and its influence on lung function parameters in our adult population.

Methods From the two analysed cohorts of the population-based Study of Health in Pomerania (SHIP-1 and SHIP-TREND), pooled data for interview-based information, lung function variables including bodyplethysmography and blood pressure variables were used to perform adjusted linear regression analyses. Association analyses were conducted for the pooled population.

Results Within the whole pooled population we found some minor statistically significant interrelations in the multivariate analyses for blood pressure and lung function parameters. Statistical correlation between lung function and blood pressure were significant but too weak to be deemed clinically relevant.

We also found interrelations between lung function and use of beta-blocker medication. Within the subgroup of individuals with antihypertensive medication containing beta-blockers compared to the reference group we found lower dynamic and static volumes e. g. for FEV1 (–70 ml), FVC (–90 ml), a reduction of TLC (–130 ml) and ITGV (–100 ml), however we did not find an increase in airway resistance (Rtot).

Conclusion Based on the data of SHIP-1 and SHIP TREND our results confirm a minor association between blood pressure and lung function. More importantly, we have seen a significant decrease of lung volumes for hypertensive patients with beta- blocker medication as described in literature before. To the best of our knowledge, we are the first to examine the interrelation between blood pressure, medication and lung function in an epidemiological study using data of spirometry, body plethysmography and CO transfer.
Mn(OAc)3 Induced C-4 Arylations of Quinazoline 3-Oxides with Arylboronic Acids
Authors: Coşkun Necdet , Samandram Rashinikumar , Çetin Korukçu Meliha
Published: August 2021

The use of manganese triacetate as an oxidant component in the C-4 arylations of 2-aryl-quinazoline 3-oxides with arylboronic acids­ is reported. The new protocol was applied to prepare new 2,4-di­arylated quinazoline 3-oxides in good to high yields. The method was shown to tolerate various substituents on both aromatic rings, and no complications such as deoxygenation or rearrangement to quinazolin-4(3H)-one was observed.
Scholl Reaction of ortho-Phenylene-Bridged Cyclic Pyrrole-Thiophene Hybrid Hexamer
Authors: Tanaka Takayuki , Matsuo Yusuke , Osuka Atsuhiro
Published: August 2021

The Scholl reaction of ortho-phenylene-bridged cyclic pyrrole-thiophene hybrid hexamer gave cyclophane-type [5]heterohelicene exclusively in 45% yield. The structure was unambiguously revealed by X-ray diffraction analysis. This helicenophane-type compound showed sharp absorption and fluorescence spectra, reflecting its rigid structure. The reaction path was analyzed on the basis of DFT calculations, and it was found that the formation of the [5]helicene-dimer is thermodynamically favored and further oxidation is prohibited due to the increased strain energy.
The Renaissance of Alkali Metabisulfites as SO2 Surrogates
Authors: Patel Bhisma K. , Sahoo Ashish Kumar , Dahiya Anjali , Rakshit Amitava
Published: August 2021

The upsurge of interest in the development of methodologies for the construction of sulfur-containing compounds via the use of expedient reagents has established sustainable tools in organic chemistry. This review focuses on sulfonylation reactions using inorganic sulfites (Na2S2O5 or K2S2O5) as the sulfur dioxide surrogates. Compared to the bis-adduct with DABCO, which is an excellent surrogate of gaseous SO2, the use of sodium or potassium metabisulfites as SO2 surrogates are equally efficient. The objective of the current review is to exemplify recent sulfonylation reactions using inorganic sulfites. For better understanding, the review is categorized according to the mode of reactions: transition-metal-catalyzed SO2 insertion, metal-free SO2 insertion, and visible-light-mediated SO2 insertion. All the reactions in each of the sections are illustrated with selected examples with a pertinent explanation of the proposed mechanism.

1 Introduction

2 Outlines of the Reactions Involving SO2 Insertion

2.1 Transition-Metal-Catalyzed SO2 Insertion

2.2 Transition-Metal-Free SO2 Insertion

2.3 Visible-Light-Mediated SO2 Insertion

3 Conclusion and Outlook
Synthesis and Reactions of 1,3,5-Tri- and 1,3,5,7-Tetracarbonyl Compounds
Authors: Langer Peter
Published: August 2021

The reaction of 1,3-bis(silyloxy)-1,3-butadienes with functionalized and nonfunctionalized acid chlorides and bis(acid chlorides) gives rise to the formation of a great variety of 1,3,5-tri- and 1,3,5,7-tetracarbonyl compounds and cyclic products derived from them. Examples include functionalized and nonfunctionalized 3,5-dioxopentanoates, 3,5-dioxopimelates, 3-alkylidene-3H-isobenzofuran-1-ones, salicylates, 3(2H)furanones, and 3-oxo-4-sulfonylesters. Methylation and cyclopropanation reactions of 1,3,5-tri- and 1,3,5,7-tetracarbonyl compounds do not provide access to the expected permethylated and cyclopropanated polycarbonyl compounds. However, the latter could be prepared by stepwise protocols. The reaction of 1,3,5-tri- and 1,3,5,7-tetracarbonyl compounds with dinucleophiles resulted in cyclization reactions to give a variety of heterocyclic structures.

1 Introduction

2 Reactions of 1,3-Bis(silyloxy)-1,3-butadienes with Acid Chlorides

3 Reactions of 1,3,5-Tri- and 1,3,5,7-Tetracarbonyl Compounds

4 Conclusion
Childhood Varicose Veins–An Unusual Visceral “May–Thurner” Like Compression
Authors: Raju Sreenivasa Narayana , Rajagopal Rengarajan , Pandey Niraj , Singh Amarinder , Kumar Sanjeev
Published: August 2021

We report the case of 8-year-old girl with left lower limb edema due to superficial venous incompetence and varicosities. Color Doppler demonstrated compression of the left common iliac vein by an ectopic left kidney, which was partly relieved in right lateral decubitus position. CT demonstrated ectopic malrotated pelvic kidney, compressing the left common iliac vein against the L5 vertebra. A “May–Thurner” like syndrome due to visceral compression needs to be suspected in children with unilateral left lower limb varicosities.
A Case Series of Laparoscopic Colorectal Resections with Natural Orifice Specimen Extraction and Systematic Literature Review
Authors: Ahmad Nasir Zaheer , Swayamjoti Ray , Flashman Karen , Naqvi Syed Abul Hassan , Khan Jim
Published: August 2021

Background Minimal access surgery is associated with improved cosmetic and other short-term outcomes. Conventionally, an abdominal incision is made for specimen extraction. We assessed the feasibility of specimen extraction through one of the natural orifices and analyzed its impact on short-term outcomes.

Methods A prospectively collected data were reviewed on consecutive patients who underwent natural orifice specimen extraction (NOSE) after laparoscopic colorectal surgery. The results were compared with a matched group who had transabdominal extraction (TAE) of the specimens. A systematic literature review was performed to compare our results.

Results The combined median operating time for right and left colectomies was significantly higher in the NOSE group as compared with TAE group (260 vs. 150). There was no mortality in either group and no conversions to TAE in the NOSE group. No local metastasis or major iatrogenic injuries were reported at the time of retrieval. The results were comparable to those of a meta-analysis of randomized controlled trials.

Conclusion The results of NOSE are comparable to those of TAEs. The absence of a minilaparotomy for specimen extraction may lead to a speedy recovery and better cosmesis.
The interplay between partisanship, forecasted COVID-19 deaths, and support for preventive policies
Authors: Freira Lucia , Sartorio Marco , Boruchowicz Cynthia , Lopez Boo Florencia , Navajas Joaquin
Published: August 2021

The COVID-19 pandemic is a global crisis that has forced governments around the world to implement large-scale interventions such as school closures and national lockdowns. Previous research has shown that partisanship plays a major role in explaining public attitudes towards these policies and beliefs about the intensity of the crisis. However, it remains unclear whether and how partisan differences in policy support relate to partisan gaps in beliefs about the number of deaths that the pandemic will cause. Do individuals who forecast fewer COVID-19 deaths show less agreement with preventive measures? How does partisanship correlate with people’s beliefs about the intensity of the crisis and their support for COVID-19 policies? Here, we sought to answer these questions by performing a behavioral experiment in Argentina (Experiment 1, N = 640) and three quasi-replication studies in Uruguay (Experiment 2, N = 372), Brazil (Experiment 3, N = 353) and the United States (Experiment 4, N = 630). In all settings, participants forecasted the number of COVID-19 deaths in their country after considering either a high or low number, and then rated their agreement with a series of interventions. This anchoring procedure, which experimentally induced a large variability in the forecasted number of deaths, did not modify policy preferences. Instead, each experiment provided evidence that partisanship was a key indicator of the optimism of forecasts and the degree of support for COVID-19 policies. Remarkably, we found that the number of forecasted deaths was robustly uncorrelated with participants’ agreement with preventive measures designed to prevent those deaths. We discuss these empirical observations in the light of recently proposed theories of tribal partisan behavior. Moreover, we argue that these results may inform policy making as they suggest that even the most effective communication strategy focused on alerting the public about the severity of the pandemic would probably not translate into greater support for COVID-19 preventive measures.
Gauge transformations of spectral triples with twisted real structures
Authors: Magee Adam M. , D൅browski Ludwik
Published: August 2021

Twisted real structures are well-motivated as a way to implement the conformal transformation of a Dirac operator for a real spectral triple without needing to twist the noncommutative one-forms. We study the coupling of spectral triples with twisted real structures to gauge fields, adopting Morita equivalence via modules and bimodules as a guiding principle and paying special attention to modifications to the inner fluctuations of the Dirac operator. In particular, we analyze the twisted first-order condition as a possible alternative to abandoning the first-order condition in order to go beyond the standard model and elaborate upon the special case of gauge transformations accordingly. Applying the formalism to a toy model, we argue that under certain physically motivated assumptions, the spectral triple based on the left–right symmetric algebra should reduce to that of the standard model of fundamental particles and interactions, as in the untwisted case.
Heun operator of Lie type and the modified algebraic Bethe ansatz
Authors: Bernard Pierre-Antoine , Crampé Nicolas , Shaaban Kabakibo Dounia , Vinet Luc
Published: August 2021

The generic Heun operator of Lie type is identified as a certain BC-Gaudin magnet Hamiltonian in a magnetic field. By using the modified algebraic Bethe ansatz introduced to diagonalize such Gaudin models, we obtain the spectrum of the generic Heun operator of Lie type in terms of the Bethe roots of inhomogeneous Bethe equations. We also show that these Bethe roots are intimately associated with the roots of polynomial solutions of the differential Heun equation. We illustrate the use of this approach in two contexts: the representation theory of O(3) and the computation of the entanglement entropy for free Fermions on the Krawtchouk chain.
Topological defects in the mesothelium suppress ovarian cancer cell clearance
Authors: Zhang Jun , Yang Ning , Kreeger Pamela K. , Notbohm Jacob
Published: August 2021

We investigated an in vitro model for mesothelial clearance, wherein ovarian cancer cells invade into a layer of mesothelial cells, resulting in mesothelial retraction combined with cancer cell disaggregation and spreading. Prior to the addition of tumor cells, the mesothelial cells had an elongated morphology, causing them to align with their neighbors into well-ordered domains. Flaws in this alignment, which occur at topological defects, have been associated with altered cell density, motion, and forces. Here, we identified topological defects in the mesothelial layer and showed how they affected local cell density by producing a net flow of cells inward or outward, depending on the defect type. At locations of net inward flow, mesothelial clearance was impeded. Hence, the collective behavior of the mesothelial cells, as governed by the topological defects, affected tumor cell clearance and spreading. Importantly, our findings were consistent across multiple ovarian cancer cell types, suggesting a new physical mechanism that could impact ovarian cancer metastasis.
Optical functions in de Sitter
Authors: Schlue Volker
Published: August 2021

This paper addresses pure gauge questions in the study of asymptotically de Sitter spacetimes. We construct global solutions to the eikonal equation on de Sitter, whose level sets give rise to double null foliations, and give detailed estimates for the structure coefficients in this gauge. We show two results that are relevant for the foliations used by the author in the context of the stability problem of the expanding region of Schwarzschild de Sitter spacetimes: (i) Small perturbations of round spheres on the cosmological horizons lead to spheres that pinch off at infinity. (ii) Globally well-behaved double null foliations can be constructed from infinity using a choice of spheres related to the level sets of a new mass aspect function. While (i) shows that in the above stability problem a final gauge choice is necessary, the proof of (ii) already outlines a strategy for the case of spacetimes with decaying, instead of vanishing, conformal Weyl curvature.
Fast ion bunch compression by barrier pulse control
Authors: Yoshimoto T. , Hirose M. , Liu X. , Takayama K. , Adachi T. , Okamura K. , Kadokura E. , Kawakubo T. , Takano S.
Published: August 2021

We report a novel scheme for fast ion bunch compression by barrier pulse control in an induction synchrotron in which an effective acceleration voltage pulse with a pseudo-linear slope is generated by temporal handling of rectangular induction acceleration pulses. With beam handling, a head-to-tail momentum gradient is yielded to the beam in a desired manner and the beam is gradually compressed over 30 turns. In the proof-of-principle experiment, which used a 75 μA He1+ beam at 50 keV per nucleon, the root mean square bunch length was reduced to 0.44 μs by a factor of 3.5 in 30 turns with no appreciable beam loss due to the beam compression scheme. This scheme is useful for various beam applications including ion beam heating.
Aggressively optimizing validation statistics can degrade interpretability of data-driven materials models
Authors: Lei Katherine , Joress Howie , Persson Nils , Hattrick-Simpers Jason R. , DeCost Brian
Published: August 2021

One of the key factors in enabling trust in artificial intelligence within the materials science community is the interpretability (or explainability) of the underlying models used. By understanding what features were used to generate predictions, scientists are then able to critically evaluate the credibility of the predictions and gain new insights. Here, we demonstrate that ignoring hyperparameters viewed as less impactful to the overall model performance can deprecate model explainability. Specifically, we demonstrate that random forest models trained using unconstrained maximum depths, in accordance with accepted best practices, often can report a randomly generated feature as being one of the most important features in generated predictions for classifying an alloy as being a high entropy alloy. We demonstrate that this is the case for impurity, permutation, and Shapley importance rankings, and the latter two showed no strong structure in terms of optimal hyperparameters. Furthermore, we demonstrate that, for the case of impurity importance rankings, only optimizing the validation accuracy, as is also considered standard in the random forest community, yields models that prefer the random feature in generating their predictions. We show that by adopting a Pareto optimization strategy to model performance that balances validation statistics with the differences between the training and validation statistics, one obtains models that reject random features and thus balance model predictive power and explainability.
Reduction of self-absorption in femtosecond laser-induced breakdown spectroscopy using spark discharge
Authors: Wang Qiuyun , Chen Anmin , Liu Yitong , Gao Xun , Jin Mingxing
Published: August 2021

The self-absorption effect of femtosecond laser-induced breakdown spectroscopy (LIBS) of aluminum with and without spark discharge is investigated in air. The measured time-resolved spectra show strong self-absorption/self-reversal in the absence of spark discharge. Still, when spark discharge is used to enhance the spectral intensity of LIBS, almost no self-reversal effect can be observed from time-resolved spectra. The results show that spark discharge can effectively reduce the self-absorption effect and improve spectral intensity in femtosecond-LIBS.
Space–time fractional diffusion equations in d-dimensions
Authors: Lenzi E. K. , Evangelista L. R.
Published: August 2021

We analyze a new space–time fractional diffusion equation encompassing different diffusion processes in d-dimensions. The first-order time derivative is replaced with a time derivative of the Caputo type of arbitrary order β; the spatial-fractional operator of Riesz–Feller or Riesz–Weyl type is replaced with its extension to d-dimensions, defined by means of an extended Fourier transform. The mathematical problem with the spatial-fractional operator proposed here is formulated to tackle anomalous diffusion in heterogeneous media (fractal structures) and incorporating power-law distributions. A formal solution is proposed using the Green function method which, for appropriate initial and boundary conditions, can be expressed in terms of the generalized H-function of Fox—a typical track of anomalous diffusive processes. These mathematical tools provide a new powerful framework to model anomalous diffusion and relaxation problems in heterogeneous media.
Thermodynamic and vortic structures of real Schur flows
Authors: Zhu Jian-Zhou
Published: August 2021

A two-component-two-dimensional coupled with one-component-three-dimensional (2C2Dcw1C3D) flow may also be called a real Schur flow (RSF), as its velocity gradient is uniformly of real Schur form, the latter being the intrinsic local property of any general flows. The thermodynamic and “vortic” fine structures of RSF are exposed and, in particular, the complete set of equations governing a (viscous and/or driven) 2C2Dcw1C3D flow are derived. The Lie invariances of the decomposed vorticity 2-forms of RSFs in d-dimensional Euclidean space Ed for any interger d ≥ 3 are also proven, and many Lie-invariant fine results, such as those of the combinations of the entropic and vortic quantities, including the invariances of the decomposed Ertel potential vorticity (and their multiplications by any interger powers of entropy) 3-forms, then follow.
Characterization of GaON as a surface reinforcement layer of p-GaN in Schottky-type p-GaN gate HEMTs
Authors: Zhang Li , Zheng Zheyang , Yang Song , Song Wenjie , Feng Sirui , Chen Kevin J.
Published: August 2021

The surface of the p-GaN layer in Schottky-type p-GaN gate high-electron-mobility transistors (HEMTs) can be reinforced with enhanced immunity to hot electron bombardment by reconstructing the surface region of p-GaN into GaON. The surface region of p-GaN is treated by remote oxygen plasma and subsequently annealed at 800 °C, thereby becoming a thin crystalline gallium oxynitride (GaON) layer that will be in direct contact with the Schottky metal. The GaON exhibits a lower valence band maximum energy than that of the p-GaN, which leads to a higher Schottky barrier at the metal/GaON interface to holes and, thus, greatly suppresses the forward gate leakage. More importantly, with higher thermodynamic stability and a larger bandgap of ∼4.1 eV, the GaON reinforces the susceptible metal/p-GaN interface against the hot electrons and, thus, substantially enhances the long-term gate reliability of p-GaN gate HEMTs under forward bias stress. The high-temperature thermal process is indispensable for the surface reconstruction, without which the plasma oxidation only reduces the gate leakage but fails to prolong the time-dependent gate breakdown lifetime.
Machine learning for materials discovery: Two-dimensional topological insulators
Authors: Schleder Gabriel R. , Focassio Bruno , Fazzio Adalberto
Published: August 2021

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further development is limited by the scarcity of viable candidates. Here we present and discuss machine learning–accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 are novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10× more efficient than the trial-and-error approach while a few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.
On the relative controllability of neutral delay differential equations
Authors: You Zhongli , Fečkan Michal , Wang JinRong
Published: August 2021

In this paper, we study a class of neutral time-delay control systems. The relative controllability of the linear system is given by constructing the corresponding neutral delay Gramian matrix and adopting the classical analysis idea. Next, we use Krasnoselskii’s fixed point theorem to show that the semilinear system is relatively controllable under the mild condition. Finally, we give two numerical examples to verify the theoretical results.
Spontaneous formation of density waves in granular matter under swirling excitation
Authors: Zhao Song-Chuan , Pöschel Thorsten
Published: August 2021

We study here the spontaneous clustering of a submonolayer of grains under horizontal circular shaking. The clustering of grains occurs when increasing the oscillation amplitude beyond a threshold. The dense area travels in a circular fashion at the driving frequency, which even exceeds the speed of driving. It turns out that the observed clustering is due to the formation of density waves. The analysis of a phenomenological model shows that the instability of the uniform density profile arises by increasing the oscillation amplitude and captures the non-monotonic dependence of the transition amplitude of the clustering on the global density of the system. Here, the key ingredient is that the velocity of individual grains increases with the local density. The interplay of the dissipative particle–particle interaction and frictional driving of the substrate results in this dependence, which is tested with discrete element method simulations.
Self-healing circuits for space technology
Authors: Nair Manju S. , Prasad Oppili , Trivedi Kruti , Ranjan Piyush , Parab Virendra , Pillai Sreelal , Sambandan Sanjiv
Published: August 2021

Electronic systems used in space technology applications experience harsh environments, resulting in several failures among which open circuit faults are one. In this work, we investigate self-healing circuits to automatically respond to and repair open circuit failures in electronic systems. The active material is a dispersion of metallic particles in an insulating fluid, and the mechanism of healing is triggered by the electric field appearing in the fault. Specifically, this work discusses the physics of self-healing and investigates the compatibility of the mechanism to high vibration (1–16 g) as well as thermovacuum conditions (5 × 10–5 Torr and −40–125 °C). In conclusion, we demonstrate that the electric field assisted self-healing mechanism is feasible for space technology applications.
Variations of the Hartree–Fock fractional-spin error for one electron
Authors: Burton Hugh G. A. , Marut Clotilde , Daas Kimberly J. , Gori-Giorgi Paola , Loos Pierre-François
Published: August 2021

Fractional-spin errors are inherent in all current approximate density functionals, including Hartree–Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin calculations is to construct an ensemble density that scales between the high-spin and low-spin densities. In this article, we explore the variation of the Hartree–Fock fractional-spin (or ghost-interaction) error in one-electron systems using restricted and unrestricted ensemble densities and the exact generalized Hartree–Fock representation. By considering the hydrogen atom and H+2 cation, we analyze how the unrestricted and generalized Hartree–Fock schemes minimize this error by localizing the electrons or rotating the spin coordinates. We also reveal a clear similarity between the Coulomb hole of He-like ions and the density depletion near the nucleus induced by the fractional-spin error in the unpolarized hydrogen atom. Finally, we analyze the effect of the fractional-spin error on the Møller–Plesset adiabatic connection, excited states, and functional- and density-driven errors.
Application of transient transport analysis method for modulation experiment
Authors: Ohtani Y. , Yoshida M. , Honda M. , Narita E.
Published: August 2021

A transient TRansport Analysis method for Modulation (t-TRAM) has been developed. This method consists of two methods. One is an instantaneous modulation analysis method using the Hilbert transform (HT) with the analytical mode decomposition (AMD). In the modulation experiments, plasma transport can be changed periodically by modulated external input. Profiles of the modulation amplitude and phase change in time due to the change in the plasma transport. The HT with AMD method can evaluate an instantaneous analytic signal in the presence of changes in the modulation amplitude and phase in time. The other is a transport analysis method to evaluate the diffusion coefficient and the convection velocity from the analytic signal. The t-TRAM has enabled us to evaluate a momentum diffusion coefficient and momentum convection velocity in the presence of a momentum source. The t-TRAM is applied to momentum modulation experiments in JT-60U. The evaluation reveals that a normalized momentum flux has a linear dependence on a normalized momentum gradient during a half cycle of the modulation.
Nonequilibrium thermodynamics for soft matter made easy(er)
Authors: Schieber Jay D. , Córdoba Andrés
Published: August 2021

We use straightforward energy and entropy balances to test the thermodynamic consistency of microstructural rheological models. The method utilizes the same mathematical methods as classical transport phenomena, so it is much simpler to use than the much more rigorous GENERIC formalism. The cost of this simplicity is that fewer restrictions are actually tested than those in either the single-generator or the two-generator formalisms. The proposed test does provide, however, a separation of energy and entropy, leading to an interesting internal energy balance. More importantly, it leads to two requirements for non-negative entropy production: one closely related to a virtual work argument, important during flow, and a second that guarantees adherence to the second law of thermodynamics during microstructural relaxation. These criteria do not appear to be in conflict with the requirements of the more rigorous formulations and are much simpler to implement. Several illustrative examples are given with models using the conformation tensor level of description. As expected, the models that use a relaxation function that is proportional to the free energy gradient are straightforward to check. These include the Hookean dumbbell, the FENE-P, and the Giesekus models, which are shown to satisfy the first and second laws. With a little more work, models with relaxation functions not driven by the free energy gradient only can also be checked for thermodynamic compliance with the proposed formalism. Examples of these are the GLaMM and Rolie–Poly models; they violate the first and second laws of thermodynamics, respectively. A recently proposed FENE-mode model is also checked, which superficially satisfies both laws, but fails to have an analytic free energy. Finally, the application of the formalism to a nonlinear dumbbell model that uses the probability density for chain conformations is also illustrated. In that case, satisfaction of the fluctuation-dissipation theorem and a positive mobility guarantee compliance with the first and second laws.
On the mechanisms of sheet-like extension structures formation and self-sustaining process in elasto-inertial turbulence
Authors: Zhang Wen-Hua , Shao Qian-Qian , Li Yu-Ke , Ma Yu , Zhang Hong-Na , Li Feng-Chen
Published: August 2021

The elasto-inertial turbulence (EIT) of viscoelastic fluid is induced by the interaction between elastic instability and flow inertia. The recent discovery of the EIT regime enables new insights into the maximum drag reduction phenomenon of viscoelastic fluid flows and verifies the role of elastic instability in drag-reducing turbulence. In this study, the direct numerical simulation (DNS) of EIT is carried out by using the Oldroyd-B model for the first time. EIT simulations are conducted at a fixed Weissenberg number of 60 with a Reynolds number ranging from 1000 to 6000. Based on the DNS results, the Reynolds stress and elastic stress budgets are analyzed, and the formation of sheet-like structures of polymer extension is confirmed. It indicates that EIT has a complex energy picture. The self-sustaining nature of EIT not only involves the energy transformation from streamwise elastic energy (EE) into turbulent kinetic energy (TKE), but also relies on the energy transformation of wall-normal TKE into EE, which further induces energy absorption of elastic shear stress from the mean motion and the transformation of this energy into streamwise EE. Sheet-like structures reflect the polymer extension characteristics in the streamwise direction. Their formation comes from the wall-normal extension induced by turbulence perturbations, which further generates extra nonlinear elastic shear stress that absorbs energy from the mean motion and eventually forms sheet-like structures. In the self-sustaining cycle, fluid inertia lifts the sheet-like structures of polymer extension, further inducing flow instability.
Stagnation-point heating and ablation analysis of orbital re-entry experiment
Authors: Lee Sanghoon , Kim Jae Gang
Published: August 2021

In this study, stagnation-point heating and ablation analysis of the orbital re-entry experiment (OREX) are performed including the air and ablation gas mixture. In gas–gas interactions, the ablation gas is ejected into the shock layer, and the interaction between the air and ablation gases is fully considered. The two-temperature model is employed to describe the thermochemical nonequilibrium flows of the OREX flight conditions. The state-of-art chemical-kinetic parameters of 19-species, including the air and carbon-related ablation gas species, are assessed and utilized to calculate the re-entry flows. In gas–surface interactions, three types of ablation models, the fully equilibrium model, Park model, and surface thermochemistry model of the Zhluktov–Abe and Prata models, are employed to describe the ablation on the surface of carbon–carbon composite CC material of the thermal protection system. For the selected trajectory points of the OREX flight conditions, quasi-one-dimensional thermochemical nonequilibrium flow calculations are carried out, and the results are analyzed in detail. From the calculated results of the re-entry flows, it was found that the production of CO, CO2, and CN is the dominant mechanism of the surface heating on the ablating surface. Heat loss by surface recession is relatively small in OREX flight conditions. The total amount of surface recession due to ablation is approximately 0.22–0.32 mm in the selected range of the OREX flight. Heat loss from surface radiation increases with the surface temperature, and the amount of heat loss is comparable to the amount of surface heating at the trajectory point of 7481.5 s in the OREX flight.
Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level
Authors: Manian A. , Shaw R. A. , Lyskov I. , Wong W. , Russo S. P.
Published: August 2021

Here, we present a concise model that can predict the photoluminescent properties of a given compound from first principles, both within and beyond the Franck–Condon approximation. The formalism required to compute fluorescence, Internal Conversion (IC), and Inter-System Crossing (ISC) is discussed. The IC mechanism, in particular, is a difficult pathway to compute due to difficulties associated with the computation of required bosonic configurations and non-adiabatic coupling elements. Here, we offer a discussion and breakdown on how to model these pathways at the Density Functional Theory (DFT) level with respect to its computational implementation, strengths, and current limitations. The model is then used to compute the photoluminescent quantum yield (PLQY) of a number of small but important compounds: anthracene, tetracene, pentacene, diketo-pyrrolo-pyrrole (DPP), and Perylene Diimide (PDI) within a polarizable continuum model. Rate constants for fluorescence, IC, and ISC compare well for the most part with respect to experiment, despite triplet energies being overestimated to a degree. The resulting PLQYs are promising with respect to the level of theory being DFT. While we obtained a positive result for PDI within the Franck–Condon limit, the other systems require a second order correction. Recomputing quantum yields with Herzberg–Teller terms yields PLQYs of 0.19, 0.08, 0.04, 0.70, and 0.99 for anthracene, tetracene, pentacene, DPP, and PDI, respectively. Based on these results, we are confident that the presented methodology is sound with respect to the level of quantum chemistry and presents an important stepping stone in the search for a tool to predict the properties of larger coupled systems.
Dynamical crossover and its connection to the Widom line in supercooled TIP4P/Ice water
Authors: Lupi Laura , Vázquez Ramírez Benjamín , Gallo Paola
Published: August 2021

We perform molecular dynamics simulations with the TIP4P/Ice water model to characterize the relationship between dynamics and thermodynamics of liquid water in the supercooled region. We calculate the relevant properties of the phase diagram, and we find that TIP4P/Ice presents a retracing line of density maxima, similar to what was previously found for atomistic water models and models of other tetrahedral liquids. For this model, a liquid–liquid critical point between a high-density liquid and a low-density liquid was recently found. We compute the lines of the maxima of isothermal compressibility and the minima of the coefficient of thermal expansion in the one phase region, and we show that these lines point to the liquid–liquid critical point while collapsing on the Widom line. This line is the line of the maxima of correlation length that emanates from a second order critical point in the one phase region. Supercooled water was found to follow mode coupling theory and to undergo a transition from a fragile to a strong behavior right at the crossing of the Widom line. We find here that this phenomenology also happens for TIP4P/Ice. Our results appear, therefore, to be a general characteristic of supercooled water, which does not depend on the interaction potential used, and they reinforce the idea that the dynamical crossover from a region where the relaxation mechanism is dominated by cage relaxation to a region where cages are frozen and hopping dominates is correlated in water to a phase transition between a high-density liquid and a low-density liquid.
Tsunami resonance and standing waves in Hangzhou Bay
Authors: Ren Zhiyuan , Hou Jingming , Wang Peitao , Wang Yuchen
Published: August 2021

Earthquakes occurring in the Ryukyu Trench, Nankai Trough, and Japan Trench can trigger tsunamis, affecting Hangzhou Bay, China. The 2011 Tohoku tsunami reached the east China coast and resulted in prolonged oscillations in Hangzhou Bay. We used this event as an example and studied the resonance behavior in Hangzhou Bay by spectral and modal analyses. We simulated the wavefield of the 2011 Tohoku tsunami and validated the modeling results using the tide gauge records. The spectral analysis based on the fast Fourier transform of the entire bay area indicated that the resonance oscillations with periods of 66 and 54 min had the highest energy amplification, and the mode of 120 min had a large amplitude near Zhenhai and Fengxian. Additionally, we conducted a modal analysis that relied solely on bathymetry data to analyze the eigenmodes of natural oscillations inside the bay. The regional bay-scale oscillations had periods of up to 286 min. The energy amplification area was generally consistent with the spectral analysis. These findings have implications for tsunami hazard assessments in coastal communities.
Machine learning to accelerate screening for Marcus reorganization energies
Authors: Abarbanel Omri D. , Hutchison Geoffrey R.
Published: August 2021

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic devices, such as solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use toward screening new compounds with low internal reorganization energies. Our models have an overall root mean square error (RMSE) of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.
Managing for cultural harvest of a valued introduced species, the Pacific rat (
Authors: Wehi Priscilla M. , Wilson Deborah J. , Stone Clive , Ricardo Hayley , Jones Chris , Jakob-Hoff Richard , Lyver Phil O’B.
Published: August 2021

Indigenous peoples’ relationships with biodiversity are often poorly recognised in conservation decision-making, but are critical to Indigenous identity and lifeways. These relationships extend to introduced species that are rarely protected under legislation. Kiore (Rattus exulans, Pacific rat) is a species introduced to Aotearoa New Zealand (hereafter Aotearoa) by Māori (the Indigenous people of Aotearoa) as a food source and bio-indicator of ecosystem state. Once common, kiore are now restricted in numbers and range, and widely considered an unwanted organism by conservation managers and some Māori. However, tribal group Ngātiwai wish to safeguard cultural access to remaining kiore on Mauitaha Island. Therefore, the goals of our study were to assess body condition and the reproductive and disease status of kiore on Mauitaha. Of 16 kiore caught, body condition based on body length to mass ratio was similar to that recorded on other islands in Aotearoa. Subcutaneous fat levels were moderate, but lower in individuals with disease inflammation. The results suggest satisfactory population health, but regular monitoring to identify temporal trends in kiore abundance and condition is important for cultural harvesting and long-term population survival. Planning for harvesting by future generations requires transforming conservation biology through Indigenous perspectives, through further assessment of methods, management and agency, examining how Indigenous knowledge and conventional science can be used to balance ecological and cultural trade-offs. Further consideration of ecological habitat and risk is also required for kiore, because the reserve is a single small island, and national conservation priorities focus on native species protection in ecosystems that exclude humans.
Arginine-selective modulation of the lysosomal transporter PQLC2 through a gate-tuning mechanism
Authors: Leray Xavier , Conti Rossella , Li Yan , Debacker Cécile , Castelli Florence , Fenaille François , Zdebik Anselm A. , Pusch Michael , Gasnier Bruno
Published: August 2021

Significance

Lysosomes degrade and recycle cell components and integrate environmental and intracellular cues to regulate cell growth, metabolism, and autophagy. The lysosomal transporter PQLC2 exports cationic amino acids from lysosomes, and under amino acid starvation, it recruits to lysosomes a signaling complex implicated in neurological diseases. In this study, we show that PQLC2 transport activity is uncoupled from the lysosomal pH gradient and other ion gradients and that it is selectively modulated by arginine through a
trans
-inhibition mechanism. Kinetic modeling suggests that arginine accelerates the closing of its cytosolic gate. We propose a signaling model in which PQLC2 transduces the nutrient status to its cognate complex through opposing effects of lysosomal membrane potential and cytosolic arginine on its conformational state.
“What I advise you to do is…”
Authors: El-Dakhs Dina Abdel Salam , Ahmed Mervat M.
Published: August 2021

The current study aims to examine the realization of the speech act of advising among Egyptian university
teachers. To this end, 50 Egyptian university teachers at a private university completed eight role-plays in which they gave
solicited advice to their fellow teachers. The role-plays were recorded and later transcribed. The data were coded for the
advising strategies as well as the initiators and internal/external modifiers. The results showed the participants’ preference for
the use of direct advising. The results also showed a minimal influence for the advisor’s gender and years of teaching experience
on the participants’ advising preferences. A major influence, however, was observed for the variable of social dominance as
represented in the advisee’s academic rank. The results are interpreted in terms of the Mixed Game Model and earlier studies on
the speech act of advising.
Constructing disagreement space
Authors: Vasilyeva Alena L.
Published: August 2021

The study is a single case analysis and explores how disagreement space is constructed in a dialogue that
addresses language ideology and identity issues in Belarus. Disagreement space is understood as a set of the interactant’s
commitments, beliefs, intentions that can be reconstructed from their actions and “called out” by another participant (Jackson 1992). The interactional data includes the video-recording of the debate that was
devoted to the issue whether Belarusian should be the only official language of Belarus. While two opponents are dominating
parties in this debate, the host also plays an important role in this argumentative activity. The current study examines the
host’s actions to shape disagreement space and argues that the host should be viewed as a valid party in a multi-party
argumentative activity.
Agrilus mali
. [Distribution map].
Authors: CABI  , EPPO
Published: August 2021

A new distribution map is provided for
Agrilus mali
Matsumura (Coleoptera: Buprestidae). Hosts: apple (
Malus
spp.) especially wild apple (
M. sieversii
). Information is given on the geographical distribution in Asia (China, Gansu, Guangxi, Hebei, Heilongjiang, Henan, Hubei, Nei Mongol, Jilin, Liaoning, Qinghai, Shaanxi, Shandong, Sichuan, Tibet, Xinjiang, Mongolia, Korea Democratic People's Republic, Korea Republic) and Europe (Russia, Eastern Siberia, Russian Far East).
FHL2 anchors mitochondria to actin and adapts mitochondrial dynamics to glucose supply
Authors: Basu Himanish , Pekkurnaz Gulcin , Falk Jill , Wei Wei , Chin Morven , Steen Judith , Schwarz Thomas L.
Published: August 2021

Mitochondrial movement and distribution are fundamental to their function. Here we report a mechanism that regulates mitochondrial movement by anchoring mitochondria to the F-actin cytoskeleton. This mechanism is activated by an increase in glucose influx and the consequent O-GlcNAcylation of TRAK (Milton), a component of the mitochondrial motor-adaptor complex. The protein four and a half LIM domains protein 2 (FHL2) serves as the anchor. FHL2 associates with O-GlcNAcylated TRAK and is both necessary and sufficient to drive the accumulation of F-actin around mitochondria and to arrest mitochondrial movement by anchoring to F-actin. Disruption of F-actin restores mitochondrial movement that had been arrested by either TRAK O-GlcNAcylation or forced direction of FHL2 to mitochondria. This pathway for mitochondrial immobilization is present in both neurons and non-neuronal cells and can thereby adapt mitochondrial dynamics to changes in glucose availability.