bluuebunny/crossref_metadata_2025 huggingface dataset:
The synergistic effect of fluorine atom and alkyl chain positions in enhancing organic photovoltaic open-circuit voltage and morphology miscibility
Authors: Ni Jianling , Kang Hui , Xue Xiaonan , Zheng Bing , Zhang Yuan , Huo Lijun
Published: April 2022

We designed and synthesized two new conjugated polymers, L18 and L19, and used them as polymer donors to blend with Y6 acceptors for high open-circuit voltage photovoltaic polymers.
One-step fabrication of robust lithium ion battery separators by polymerization-induced phase separation
Authors: Manly Alexander J. , Tenhaeff Wyatt E.
Published: April 2022

LIB electrolyte component and monomer undergo polymerization-induced phase separation to additively fabricate porous LIB separator.
Icariin-loaded sulfonated polyetheretherketone with osteogenesis promotion and osteoclastogenesis inhibition properties via immunomodulation for advanced osseointegration
Authors: Chai Haobu , Sang Shang , Luo Yao , He Renke , Yuan Xiangwei , Zhang Xianlong
Published: April 2022

Icariin-loaded sulfonated PEEK can promote osteogenic differentiation and inhibit osteoclast differentiation by regulating macrophage polarization, thereby enhancing osseointegration.
An excited-state intramolecular proton-transfer responsive nanoscale MOF for dual sensing of water and chromate ions
Authors: Ghosh Adrija , Sikdar Nivedita , Maji Tapas Kumar
Published: April 2022

An ESIPT-sensitive luminescent NMOF, Zn-db-3, has been employed for realization of the importance of nanoscaling MOFs towards achieving ultralow detection limits for H2O in organic solvents and CrO42− in H2O via two different mechanisms.
Bile acid linked β-glucan nanoparticles for liver specific oral delivery of biologics
Authors: Chowdhury Ayreen S. , Geetha Bai Renu , Islam Tamanna , Abir Muhammad , Narayan Mahesh , Khatun Zehedina , Nurunnabi Md
Published: April 2022

The newly developed oral delivery vehicle composed of Taurocholic Acid and β-Glucan (TAG) has potential delivery biological molecules to liver while administered via orally.
Adjusting and visualizing the stability of an acyl chloride through the delocalization effect and introducing AIEgens
Authors: Liu Lu , Wan Qing , Gui Chen , He Ping , Zhao Zujin , Wang Zhiming , Tang Ben Zhong
Published: April 2022

An effective molecular design strategy is achieved to stabilize an acyl chloride by delocalization, where AIEgens endow its stability visualization via the monitoring of fluorescence variation and the activity can also be modulated by adjusting the temperature and pH.
Mixed molecular orientations promote charge transport in bulk heterojunction solar cells
Authors: Fernando Pravini S. , Smilgies Detlef-M. , Mativetsky Jeffrey M.
Published: April 2022

This study reveals that a mixture of face-on and edge-on molecular orientations can be favorable for out-of-plane charge transport in solution processed bulk heterojunction organic solar cell active layers.
Historical development and novel concepts on electrolytes for aqueous rechargeable batteries
Authors: Chen Shigang , Zhang Mengfei , Zou Peimiao , Sun Boyao , Tao Shanwen
Published: April 2022

In battery systems, aqueous electrolytes are superior in ionic conductivity, interfacial wettability, safety and environmentally benign compared to organic liquids, polymers, inorganic solid-state and ionic liquid electrolytes.
Growth selectivity control of InAs shells on crystal phase engineered GaAs nanowires
Authors: Gómez Víctor J. , Marnauza Mikelis , Dick Kimberly A. , Lehmann Sebastian
Published: April 2022

Growth rate and growth time are the two key factors governing the crystal phase and facet dependent selective growth in the GaAs/InAs core/shell system. In addition, we demonstrate control over the shell thickness and selectivity.
An ultralight, elastic carbon nanofiber aerogel with efficient energy storage and sorption properties
Authors: Jin Xing , Al-Qatatsheh Ahmed , Subhani Karamat , Salim Nisa V.
Published: April 2022

The fabrication of ultralight strong carbon nanofiber aerogels with excellent elasticity is still a challenge.
Extended phenothiazines: synthesis, photophysical and redox properties, and efficient photocatalytic oxidative coupling of amines
Authors: Zhou Jun , Mao Lijun , Wu Meng-Xiang , Peng Zhiyong , Yang Yiming , Zhou Manfei , Zhao Xiao-Li , Shi Xueliang , Yang Hai-Bo
Published: April 2022

Herein, we successfully developed a ring-fusion approach to extend the conjugation length of phenothiazines that were demonstrated to be efficient photocatalysts for visible-light-driven oxidative coupling reactions of amines under an air atmosphere.
Atomistic insight into the dopant impacts at the garnet Li7La3Zr2O12 solid electrolyte grain boundaries
Authors: Gao Bo , Jalem Randy , Tateyama Yoshitaka
Published: April 2022

The atomic-scale impact of dopants at the grain boundary (GB) of the Li7La3Zr2O12 solid electrolyte is revealed by the first-principles calculation. The preferential sites of dopants, ion diffusions, Li interstitial stabilities and phase segregations at doped GBs are uncovered.
Facile synthesis of hierarchical SnSe nanosheets–hydrogel evaporators for sustainable solar-powered desalination
Authors: Li Feng , Cai Xiaoqing , Jing Gaoxing , Huang Ruijia , Song Guangjie , Wang Dong , Chen Wenwen
Published: April 2022

A facile method based on the Rayleigh–Bénard convection was developed to synthesize hierarchical SnSe nanosheets–hydrogel evaporators, which have potential applications in sustainable solar-powered desalination due to their excellent water-evaporation performance.
An eco-friendly gelatin based triboelectric nanogenerator for a self-powered PANI nanorod/NiCo2O4 nanosphere ammonia gas sensor
Authors: Zhang Dongzhi , Yang Yan , Xu Zhenyuan , Wang Dongyue , Du Chen
Published: April 2022

This figure shows a self-powered ammonia sensor powered by a gelatin-polyimide based triboelectric nanogenerator (GP-TENG).
Thermal cyclodimerization of isoprene for the production of high-performance sustainable aviation fuel
Authors: Woodroffe Josanne-Dee , Harvey Benjamin G.
Published: April 2022

Isoprene is converted to cycloalkanes by thermal dimerization followed by hydrogenation. The resulting blend exhibits outstanding jet fuel properties.
Enhancing the lifetime of inverted perovskite solar cells using a new hydrophobic hole transport material
Authors: Loizos Michalis , Tountas Marinos , Tzoganakis Nikolaos , Chochos Christos L. , Nega Alkmini , Schiza Andriana , Polyzoidis Christos , Gregoriou Vasilis G. , Kymakis Emmanuel
Published: April 2022

The lifetime of inverted PSCs is extended by employing for the first time the hydrophobic conjugated polymer PIDTTDQ. The optimized PIDTTDQ device shows an increased PCE due to the improved HTL/Perovskite interface while having enhanced moisture, light and thermal stability.
Irradiation-driven escape of primordial planetary atmospheres
Authors: Caldiroli Andrea , Haardt Francesco , Gallo Elena , Spinelli Riccardo , Malsky Isaac , Rauscher Emily
Published: April 2022

Making use of the publicly available 1D photoionization hydrodynamics code ATES we set out to investigate the combined effects of specific planetary gravitational potential energy (ϕp ≡ GMp/Rp) and stellar X-ray and extreme ultraviolet (XUV) irradiation (FXUV) on the evaporation efficiency (η) of moderately-to-highly irradiated gaseous planets, from sub-Neptunes through hot Jupiters. We show that the (known) existence of a threshold potential above which energy-limited thermal escape (i.e., η ≃ 1) is unattainable can be inferred analytically, by means of a balance between the ion binding energy and the volume-averaged mean excess energy. For log ϕp ≳ log ϕpthr ≈ [12.9 − 13.2] (in cgs units), most of the energy absorption occurs within a region where the average kinetic energy acquired by the ions through photo-electron collisions is insufficient for escape. This causes the evaporation efficiency to plummet with increasing ϕp, by up to 4 orders of magnitude below the energy-limited value. Whether or not planets with ϕp ≲ ϕpthr exhibit energy-limited outflows is primarily regulated by the stellar irradiation level. Specifically, for low-gravity planets, above FXUVthr ≃ 104–5 erg cm−2 s−1, Lyα losses overtake adiabatic and advective cooling and the evaporation efficiency of low-gravity planets drops below the energy-limited approximation, albeit remaining largely independent of ϕp. Further, we show that whereas η increases as FXUV increases for planets above ϕpthr, the opposite is true for low-gravity planets (i.e., for sub-Neptunes). This behavior can be understood by examining the relative fractional contributions of advective and radiative losses as a function of atmospheric temperature. This novel framework enables a reliable, physically motivated prediction of the expected evaporation efficiency for a given planetary system; an analytical approximation of the best-fitting η is given in the appendix.
Immersion pickling of oxide layer on hot-rolled 2205 duplex stainless steel in sulfuric acid with different additives
Authors: Chen Xingrun , Guo Jing , Hui Kai , Wang Changbo , Pan Jixiang
Published: April 2022

The oxide layer formed after hot-rolling of duplex stainless steel (DSS) alloy 2205 was studied by electron probe microanalysis (EPMA) with wavelength dispersive spectrometry (WDS). Immersion pickling of the oxide layer on hot-rolled 2205 DSS in sulfuric acid at 80 °C with different additives was investigated via open-circuit potential and SEM imaging. The effects of different pickling solutions on descaling capacity were discussed. Results showed that the outer layer of the oxide layer was mainly iron oxide, whereas the maximum concentration of oxidized Cr occurred inside the layer; oxidized Cr extended far beyond the oxide/metal interface. The removal capacity of the oxide layer was weak with a sulfuric acid solution of 300 g/L. Many surface oxides appeared after the 20 min immersion test. After adding 1 mol/L NaCl, the pickling effect was significantly improved, and the open-circuit potential reduced from 0.3V to –0.32V. However, after a 20-min substrate immersion test, the surface was rough. Continuous addition of 50 g/L hexamethylenetetramine could remove the oxide in 20 min, resulting in a surface with a metallic luster. The initial potential of the reaction was –0.325 V. The potential then rose rapidly to –0.312 V within 280 s. The rapid increase in potential could be attributed to the inhibitory effect of hexamethylenetetramine. The optimum pickling process was as follows: 300 g/L H2SO4 + 1 mol/L NaCl+ 50 g/L hexamethylenetetramine solution at 80 °C in 20 min.
MxA: a broadly acting effector of interferon-induced human innate immunity
Authors: Liao Shuang , Gao Song
Published: April 2022

The Human MxA protein belongs to the dynamin superfamily of large GTPases and plays a vital role in human immunity against a broad spectrum of viruses. Evasion from MxA restriction accounts for the zoonotic transmission of many pathogenic viruses. In addition to its antiviral activity, MxA has also been implicated as an inhibitor against tumor cell motility and invasion. Over the past few decades, many advances have been made in elucidating the molecular mechanisms of MxA-mediated autoimmunity, including the determination of MxA structures at high resolutions. Together, they provide exciting insights into the antiviral function of MxA, laying a solid foundation for antiviral drug development and pandemic virus infection control, and also shed light on the development of novel approaches for the prevention and treatment against cancer metastasis.
Predictions of the Distance Running Performances of Female Runners
Using Different Tools
Authors: Lerebourg Lucie , Guignard Brice , L’Hermette Maxime , Held Eric , Coquart Jérémy Bernard
Published: April 2022

This study examined the validity and compared the precision and accuracy of a
distance-time linear model (DTLM), a power law and a nomogram to predict the
distance running performances of female runners. Official rankings of French
women (“senior” category: between 23 and 39 years old) for the
3000-m, 5000-m, and 10,000-m track-running events from 2005 to 2019 were
examined. Performances of runners who competed in the three distances during the
same year were noted (n=158). Mean values and standard deviation (SD) of
actual performances were 11.28±1.33, 19.49±2.34 and
41.03±5.12 for the 3000-m, 5000-m, and 10,000-m respectively. Each
performance was predicted from two other performances. Between the actual and
predicted performances, only DTLM showed a difference (p<0.05).
The magnitude of the differences in these predicted performances was small if
not trivial. All predicted performances were significantly correlated with the
actual ones, with a very high correlation coefficient (p<0.001;
r>0.90), except for DTLM in the 3000-m, which showed a high
correlation coefficient (p<0.001; r>0.895). Bias
and 95% limits of agreement were acceptable because, whatever the
method, they were≤–3.7±10.8% on the 3000-m,
1.4±4.3% on the 5000-m, and -2.5±7.4% on the
10,000-m. The study confirms the validity of the three methods to predict
track-running performance and suggests that the most accurate and precise model
was the nomogram followed by the power law, with the DTLM being the least
accurate.
Effects of Prestretch on Neonatal Peripheral Nerve: An In Vitro Study
Authors: Singh Anita , Majmudar Tanmay , Magee Rachel , Gonik Bernard , Balasubramanian Sriram
Published: April 2022

Background Characterizing the biomechanical failure responses of neonatal peripheral nerves is critical in understanding stretch-related peripheral nerve injury mechanisms in neonates.

Objective This in vitro study investigated the effects of prestretch magnitude and duration on the biomechanical failure behavior of neonatal piglet brachial plexus (BP) and tibial nerves.

Methods BP and tibial nerves from 32 neonatal piglets were harvested and prestretched to 0, 10, or 20% strain for 90 or 300 seconds. These prestretched samples were then subjected to tensile loading until failure. Failure stress and strain were calculated from the obtained load-displacement data.

Results Prestretch magnitude significantly affected failure stress but not the failure strain. BP nerves prestretched to 10 or 20% strain, exhibiting significantly lower failure stress than those prestretched to 0% strain for both prestretch durations (90 and 300 seconds). Likewise, tibial nerves prestretched to 10 or 20% strain for 300 seconds, exhibiting significantly lower failure stress than the 0% prestretch group. An effect of prestretch duration on failure stress was also observed in the BP nerves when subjected to 20% prestretch strain such that the failure stress was significantly lower for 300 seconds group than 90 seconds group. No significant differences in the failure strains were observed. When comparing BP and tibial nerve failure responses, significantly higher failure stress was reported in tibial nerve prestretched to 20% strain for 300 seconds than BP nerve.

Conclusion These data suggest that neonatal peripheral nerves exhibit lower injury thresholds with increasing prestretch magnitude and duration while exhibiting regional differences.
Two-dimensional electronic spectroscopy of the Qx to Qy relaxation of chlorophylls a in photosystem II core complex
Authors: Do Thanh Nhut , Nguyen Hoang Long , Caffarri Stefano , Tan Howe-Siang
Published: April 2022

Using two-dimensional electronic spectroscopy, we measured the Qx to Qy transfer dynamics of the chlorophyll a (Chl a) manifold in the photosystem II (PSII) monomeric core complex from Arabidopsis thaliana. A PSII monomeric core consists of 35 Chls a and no Chl b, thus allowing for a clear window to study Chl a Qx dynamics in a large pigment-protein complex. Initial excitation in the Qx band results in a transfer to the Qy band in less than 60 fs. Upon the ultrafast transfer, regardless of the excitation frequency within the Qx band, the quasi-transient absorption spectra are very similar. This observation indicates that Chl a’s Qx to Qy transfer is not frequency selective. Using a simple model, we determined that this is not due to the lifetime broadening of the ultrafast transfer but predominantly due to a lack of correlation between the PSII core complex’s Chl a Qx and Qy bands. We suggest the origin to be the intrinsic loss of correlation during the Qx to Qy internal conversion as observed in previous studies of molecular Chl a dissolved in solvents.
Numerical study of the effect of kinetic damping on resistive wall modes with plasma toroidal rotation in CFETR
Authors: Li Shilong , Liu Yue , Liu Chao , Fang Yu
Published: April 2022

Herein, the effect of kinetic damping on the resistive wall mode (RWM) instability in the China nuclear fusion engineering test reactor (CFETR) is numerically studied using the magnetohydrodynamic resistive spectrum-kinetic (MARS-K) code. A CFETR hybrid equilibrium with a plasma current of Ip = 13 MA is adopted. The sum of the electron diamagnetic, plasma rotation, and mode frequencies increases at q = 2 rational surface with increasing plasma rotation frequency. When the sum of the frequencies is less than 0, kinetic damping has a stabilizing effect on RWM. In contrast, when the sum of the frequencies is greater than 0, the kinetic damping has a destabilizing effect on RWM, causing a second unstable branch to appear. Additionally, the effects of plasma pressure and wall distance on the two unstable branches are investigated. The mode frequency is excited with increasing plasma pressure and wall distance. Consequently, the first branch is stabilized and the second branch is destabilized.
Heat transfer in binary and ternary bulk heterojunction solar cells
Authors: Gao Yaxin , Zhang Chujun , So Shu Kong
Published: April 2022

Ternary strategy is one of the most commonly used methods to boost the performance of organic solar cells (OSCs) from a binary blend of donor and acceptor. Fullerene derivatives are popular choices for the ternary component as they could benefit the electrical property. However, the ternary component could also affect other physical properties of the bulk-heterojunction (BHJ). Among these properties, heat transfer has rarely been reported, despite its relevance for thermal durability of OSCs. Here, we employ scanning photothermal deflection technique to study thermal diffusion properties of binary PM6:Y7 and ternary PM6:Y7:X BHJs, where X = PC71BM, ICBA, and N2200. It is found that fullerene derivatives deteriorate the thermal diffusivity (D) of blend films and the device thermal durability, despite enhancing the electrical and device performance. In contrast, when an n-type conjugated polymer N2200 is used as the ternary component, both the electrical and thermal properties are enhanced, with improved power conversion efficiency and prolonged device thermal durability. These results offer a perspective on how to choose a favorable third component. Fullerene derivatives are not necessarily the optimal choice for ternary component for BHJ cells because of the inferior thermal properties.
The effect of odd-viscosity on Rayleigh–Taylor instability of a liquid film under a heated inclined substrate
Authors: Jia Beinan , Jian Yongjun
Published: April 2022

We discuss the effect of odd viscosity on Rayleigh–Taylor instability of a thin Newtonian liquid film with broken time-reversal symmetry as it flows down a uniformly heated, inclined substrate. Although considerable experimental and theoretical studies have been performed regarding Rayleigh–Taylor instability, there is still a need to understand the instability mechanism in the presence of odd viscosity, which creates nondissipative effects. Odd viscosity represents broken time reversal and parity symmetries in the two-dimensional active chiral fluid and characterizes deviation of the system from one that contains a passive fluid. Adopting the long-wave approach allows a nonlinear free surface evolution equation of the thin film that considers the influence of odd viscosity to be derived. New, interesting linear stability analysis results illustrate that larger odd viscosity leads to a lower perturbation growth rate ωr and cutoff wave number kc. In other words, odd viscosity has a stabilizing effect on the Rayleigh–Taylor instability. Numerical simulations are conducted using the method of lines to solve the nonlinear evolution equation. The numerical results show that enhancing the odd viscosity effect suppresses the disturbance amplitude and wave frequency. In addition, the numerical results show that the inclination angle and the Weber number have stabilizing effects on the Rayleigh–Taylor instability. However, the Biot number has the opposite effect when the thin liquid film conductivity is poor. Also, the oscillation tends to accumulate downstream of the inclined substrate if the evolution time is sufficiently long.
Dipole scattering at the interface: The origin of low mobility observed in SiC MOSFETs
Authors: Hatakeyama Tetsuo , Hirai Hirohisa , Sometani Mitsuru , Okamoto Dai , Okamoto Mitsuo , Harada Shinsuke
Published: April 2022

In this work, the origin of the low free electron mobility in SiC MOSFETs is investigated using the scattering theory of two-dimensional electron gases. We first establish that neither phonon scattering nor Coulomb scattering can be the cause of the low observed mobility in SiC MOSFETs; we establish this fact by comparing the theoretically calculated mobility considering these effects with experimental observations. By considering the threshold voltages and the effective field dependence of the mobility in SiC MOSFETs, it is concluded that the scattering centers of the dominant mechanism are electrically neutral and exhibit a short-range scattering potential. By considering a charge distribution around a neutral defect at the interface, it is established that an electric dipole induced by the defect can act as a short-range scattering potential. We then calculate the mobility in SiC MOSFETs assuming that there exists a high density of dipoles at the interface. The calculated dipole-scattering-limited mobility shows a similar dependence on the effective field dependence to that observed in experimental results. Thus, we conclude that scattering induced by a high density of electric dipoles at the interface is the dominant cause of the low mobility in SiC MOSFETs.
Heat conduction in polymer chains: Effect of substrate on the thermal conductance
Authors: Dinpajooh Mohammadhasan , Nitzan Abraham
Published: April 2022

In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale energy transport. In this work, we use nonequilibrium molecular dynamics simulations to address the effect of stretching on the phononic contribution to the heat conduction of molecular junctions consisting of single long-chain alkanes and various metal leads, such as Ag, Au, Cu, Ni, and Pt. The thermal conductance of such junctions is found to be much smaller than the intrinsic thermal conductance of the polymer and significantly depends on the nature of metal leads as expressed by the metal–molecule coupling and metal vibrational density of states. This behavior is expected and reflects the mismatch of phonon spectra at the metal molecule interfaces. As a function of stretching, we find a behavior similar to what was observed earlier [M. Dinpajooh and A. Nitzan, J. Chem. Phys. 153, 164903 (2020)] for pure polymeric structures. At relatively short electrode distances, where the polyethylene chains are compressed, it is found that the thermal conductances of the molecular junctions remain almost constant as one stretches the polymer chains. At critical electrode distances, the thermal conductances start to increase, reaching the values of the fully extended molecular junctions. Similar behaviors are observed for junctions in which several long-chain alkanes are sandwiched between various metal leads. These findings indicate that this behavior under stretching is an intrinsic property of the polymer chain and not significantly associated with the interfacial structures.
Multiscale heterogeneous dynamics in two-dimensional glassy colloids
Authors: Pastore Raffaele , Giavazzi Fabio , Greco Francesco , Cerbino Roberto
Published: April 2022

On approaching the glass transition, a dense colloid exhibits a dramatic slowdown with minute structural changes. Most microscopy experiments directly follow the motion of individual particles in real space, whereas scattering experiments typically probe the collective dynamics in reciprocal space at variable wavevector q. Multiscale studies of glassy dynamics are experimentally demanding and, thus, seldom performed. By using two-dimensional hard-sphere colloids at various area fractions ϕ, we show here that Differential Dynamic Microscopy (DDM) can be effectively used to measure the collective dynamics of a glassy colloid in a range of q within a single experiment. As ϕ is increased, the single decay of the intermediate scattering functions is progressively replaced by a more complex relaxation that we fit to a sum of two stretched-exponential decays. The slowest process, corresponding to the long-time particle escapes from caging, has a characteristic time τs = 1/(DLq2) with diffusion coefficient DL∼(ϕc−ϕ)2.8, and ϕc ≃ 0.81. The fast process exhibits, instead, a non-Brownian scaling of the characteristic time τf(q) and a relative amplitude a(q) that monotonically increases with q. Despite the non-Brownian nature of τf(q), we succeed in estimating the short-time diffusion coefficient Dcage, whose ϕ-dependence is practically negligible compared to the one of DL. Finally, we extend DDM to measure the q-dependent dynamical susceptibility χ4(q, t), a powerful yet hard-to-access multiscale indicator of dynamical heterogeneities. Our results show that DDM is a convenient tool to study the dynamics of colloidal glasses over a broad range of time and length scales.
Dealloying-induced phase transformation in Fe–Rh alloys
Authors: Ye Xinglong , Geßwein Holger , Wang Di , Kilmametov Askar , Hahn Horst , Kruk Robert
Published: April 2022

Nanoporous metals produced by dealloying have aroused enormous interest due to exotic mechanical and physico-chemical properties that are usually inaccessible in their bulk form. Interestingly, when binary solid-solution alloys, such as Ag–Au alloys, are dealloyed, the resulting nanoporous metals usually inherit the crystal structure of their parent alloys. In this Letter, we examined the evolution of the crystal structure during the dealloying of Fe–Rh alloys that show single-phase solubility over a large range of compositions. In situ x-ray diffraction shows that the crystallographic structure of the Fe85Rh15 alloy transforms from the original bcc to fcc structure during the dealloying. Transmission electron microscopy confirms the fcc structure of the nanoporous sample, which exhibits a typical bi-continuous porous structure with ligament sizes of only 2–3 nm and a high Fe concentration. The bcc–fcc transformation is driven by the chemical disordering of Fe and Rh atoms, induced by the highly dynamic dissolution and diffusion process at the alloy/electrolyte interface. Our study highlights the massive diffusion and the consequent disordered arrangement of elemental components during the evolution of the nanoporous structure.
The complex vibrational spectrum of proline explained through the adiabatically switched semiclassical initial value representation
Authors: Botti Giacomo , Aieta Chiara , Conte Riccardo
Published: April 2022

Proline, a 17-atom amino acid with a closed-ring side chain, has a complex potential energy surface characterized by several minima. Its IR experimental spectrum, reported in the literature, is of difficult and controversial assignment. In particular, the experimental signal at 3559 cm−1 associated with the OH stretch is interesting because it is inconsistent with the global minimum, trans-proline conformer. This suggests the possibility that multiple conformers may contribute to the IR spectrum. The same conclusion is obtained by investigating the splitting of the CO stretch at 1766 and 1789 cm−1 and other, more complex spectroscopic features involving CH stretches and COH/CNH bendings. In this work, we perform full-dimensional, on-the-fly adiabatically switched semiclassical initial value representation simulations employing the ab initio dft-d3-B3LYP level of theory with aug-cc-pVDZ basis set. We reconstruct the experimental spectrum of proline in its main features by studying the vibrational features of trans-proline and cis1-proline and provide a new assignment for the OH stretch of trans-proline.
Drag reduction by a rotationally oscillating cylinder with a flexible filament
Authors: Mao Qian , Zhao Jiazhen , Liu Yingzheng , Sung Hyung Jin
Published: April 2022

The hydrodynamic mechanism of drag reduction by a rotationally oscillating cylinder with a flexible filament was explored using the penalty immersed boundary method. A simulation of a stationary cylinder without a filament was also performed for comparison. The effects of the filament length, bending rigidity, oscillatory frequency, and oscillatory amplitude on drag reduction were systematically examined. The underlying mechanism of drag reduction was characterized in terms of the shape deformation of the filament, wake pattern, pressure distribution, and flapping dynamics. Two dominant flapping modes were observed: an oscillation mode with less than half a wave on the filament and an undulation mode with more than one wave on the filament. In the oscillation mode, drag reduction is mainly achieved by the thrust generated by the filament, accompanied by an increase in lift fluctuations. The pressure difference caused by the flapping motion between the upper and lower sides of the filament is the main cause of the thrust. In the undulation mode, drag reduction is realized by both the thrust generated by the filament and the decreased form drag of the cylinder. A filament flapping in the oscillation mode can generate greater thrust than a filament flapping in the undulation mode. A long undulatory filament with relatively low oscillatory amplitude effectively stabilizes the wake, resulting in a decrease in the lift fluctuations.
Nitrogen–fluorine-codoped TiO
Authors: Zhou Yun , Feng Sheng , Yuan Xiongjun , Shao Cong , Zheng Wei , Wu Wei , Duan Chunying , Zeng Shaojuan
Published: April 2022

Bisphenol A (BPA) is an environmental estrogen in daily life, and it often appears in sewage, surface water and even drinking water. It will accumulate in the human body and threaten physical health. We prepared a visible light-driven N–F-TiO2/ZIF-8 photocatalyst through an in situ heterogeneous deposition method. The prepared samples were further analysed by XRD, SEM, TEM, PL spectroscopy and UV-vis DRS. Binary N–F-TiO2/ZIF-8 had a good effect on the degradation of BPA under visible light irradiation. It was determined through experiments that the optimal dosage of N–F-TiO2/ZIF-8 (7:3) was 10 mg with the highest observed photocatalytic activity (86.1%). The high adsorption capacity of ZIF-8 was due to its large specific surface area. The improvement of photocatalytic activity was mainly due to the high separation rate of electron–hole pairs of N–F-TiO2/ZIF-8. N–F-TiO2/ZIF-8 also had good stability after five cycles of photodegradation reaction. In addition, the free radical capture experiment confirmed that •OH was the main active substance for the photocatalytic degradation of BPA. In addition, the removal ability of bisphenol A by the binary composite in real water was studied using lake water.
Synthesis of novel drug-like small molecules library based on 1
Authors: Parmar Tejasvi H. , Sangani Chetan B. , Kulkarni Mahesh
Published: April 2022

A series of novel ‘drug-like’ small molecules based on 1H-benzo[d]imidazole derivatives bearing furan-2-yl, 4-piperidine and 5-aryl/aminoaryl substitutions were designed and synthesised. The key intermediate tert-butyl-4-(5-bromo-2-(furan-2-yl)-1H-benzo[d]imidazol-1-yl)piperidine-1-carboxylate (5) was synthesised via sequential reaction starting from 4-bromo-1-fluoro-2-nitrobenzene (1). The 5-aryl-substituted molecular library was generated via Suzuki–Miyura coupling of tert-butyl-4-(5-bromo-2-(furan-2-yl)-1H-benzo[d]imidazol-1-yl)piperidine-1-carboxylate (5) with various boronic acids while Buchwald coupling of 5 with various anilines generated the second molecular library of tert-butyl-4-(2-(furan-2-yl)-5-(arylamino)-1H-benzo[d]imidazol-1-yl)piperidine-1-carboxylates. The structures of all the newly synthesised compounds were confirmed by spectral analysis. The optimised procedure gives easy access to two new molecular libraries of 1H-benzo[d]imidazoles with operational simplicity and good yield.
Tmem138 is localized to the connecting cilium essential for rhodopsin localization and outer segment biogenesis
Authors: Guo Dianlei , Ru Jiali , Xie Lijing , Wu Mingjuan , Su Yingchun , Zhu Shiyong , Xu Shujuan , Zou Bin , Wei Yanhong , Liu Xialin , Liu Yizhi , Liu Chunqiao
Published: April 2022

Significance

The connecting cilium (CC) of the photoreceptor provides the only route for the trafficking of the outer segment (OS) proteins. Failure of OS protein transport causes degenerative photoreceptor diseases, including retinitis pigmentosa. We demonstrate that Tmem138, a protein linked to ciliopathy, is localized to the photoreceptor CC. Germline deletion of Tmem138 abolished OS morphogenesis, followed by rapid photoreceptor degeneration. Tmem138 interacts with rhodopsin and two additional CC compartment proteins, Ahi1 and Tmem231, likely forming a membrane complex to facilitate trafficking of rhodopsin and other OS-bound proteins across the CC. The study thus implicates a new line of regulation on the delivery of OS proteins through interactions with CC membrane complex(es) and provides insights into photoreceptor ciliopathy diseases.
Persistence of plasmids targeted by CRISPR interference in bacterial populations
Authors: Mamontov Viktor , Martynov Alexander , Morozova Natalia , Bukatin Anton , Staroverov Dmitry B. , Lukyanov Konstantin A. , Ispolatov Yaroslav , Semenova Ekaterina , Severinov Konstantin
Published: April 2022

Significance

RNA-guided CRISPR-Cas nucleases efficiently protect bacterial cells from phage infection and plasmid transformation. Yet, the efficiency of CRISPR-Cas defense is not absolute. Mutations in either CRISPR-Cas components of the host or mobile genetic elements regions targeted by CRISPR-Cas inactivate the defensive action. Here, we show that even at conditions of active CRISPR-Cas and unaltered targeted plasmids, a kinetic equilibrium between CRISPR-Cas nucleases action and plasmid replication processes allows for existence of a small subpopulation of plasmid-bearing cells on the background of cells that have been cured from the plasmid. In nature, the observed diversification of phenotypes may allow rapid changes in the population structure to meet the demands of the environment.
On getting it right by being wrong: A case study of how flawed research may become self-fulfilling at last
Authors: Hamann Hanjo
Published: April 2022

Significance

Understanding how humans process time series data is more pressing now than ever amid a progressing pandemic. Current research draws on some fifty years of empirical evidence on laypeople’s (in-)ability to extrapolate exponential growth. Yet even canonized evidence ought not to be trusted blindly. As a case in point, I review a seminal study that is still highly (even increasingly) cited, although seriously flawed. This case serves as both a reminder of how readily even experienced, well-meaning researchers underestimate exponential dynamics, and an admonition for subsequent researchers to critically read and evaluate the research they cite in order to catch and correct errors quickly rather than carry them forward over decades.
Supporting Informed Destination Development Using Visitor Intelligence
Authors: Vaugeois Nicole L. , Parker Pete
Published: April 2022

Understanding of the profile of visiting markets can assist destinations to make informed and effective marketing investments. This case study describes a collaborative model to design and pilot a community-based visitor experience study on Vancouver Island intended to create a system for ongoing, local data for tourism development. Initiated in 2013 by two communities and Vancouver Island University, the model expanded across the island to 9 communities by 2015 due to its success and community buy in. The model intercepts visitors on their trip asking them to complete a ballot with their email address in exchange for a chance to win a set of attractive prizes from the destination. In exchange, visitors are later sent a web-based survey by email asking about their experience, preferences, satisfaction and characteristics. The project has enabled participating communities to learn more about their visitors and to enhance their marketing intelligence. The project is evaluated with communities annually at a meeting where refinements are made for successive years. This project highlights that systems to provide locally relevant data on visitors are valuable to assist communities to allocate their scarce marketing dollars effectively. The case study describes the elements in the design of the model, the process used to gather data, the tools used to share results and the feedback from the community stakeholders involved. Insights gained are valuable to those interested in modernizing data collection on visitors at the community or regional level.

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Vancouver Island University World Leisure Centre of Excellence

© N.L. Vaugeois and P. Parker, 2015
Sustainable Tourism Development – The Mountaineering Village Initiative
Authors: Muskat Birgit , Reichenberger Ina , Muskat Matthias , Aigner Anna-Elisabeth
Published: April 2022

In Alpine areas, short-term-oriented tourism planning and a lack of sustainable development have often led to issues of commodification, overstrained infrastructure, increasing property prices and migration away from rural Alpine tourist destinations.

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© Muskat et al., 2022
Broadband chirped InAs quantum-dot superluminescent diodes with a small spectral dip of 0.2 dB
Authors: Wang Hong , Lv Zunren , Wang Shuai , Wang Haomiao , Chai Hongyu , Yang Xiaoguang , Meng Lei , Ji Chen , Yang Tao
Published: April 2022

We report on the fabrication and characterization of InAs/GaAs chirped multilayer quantum-dot superluminescent diodes (CMQD-SLDs) with and without direct Si doping in QDs. It was found that both the output power and the spectral width of the CMQD-SLDs were significantly enhanced by direct Si doping in the QDs. The output power and spectral width have been increased by approximately 18.3% and 40%, respectively. Moreover, we shortened the cavity length of the doped CMQD-SLD and obtained a spectral width of 106 nm. In addition, the maximum output power and spectral width of the CMQD-SLD doped directly with Si can be further increased to 16.6 mW and 114 nm, respectively, through anti-reflection coating and device packaging. The device exhibited the smallest spectral dip of 0.2 dB when the spectrum was widest. The improved performances of the doped CMQD-SLD can be attributed to the direct doping of Si in the QDs, optimization of device structure and device packaging.
EAST-Educational Adaptive-optics Solar Telescope
Authors: Rao Changhui , Rao Xuejun , Du Zhimao , Bao Hua , Li Cheng , Huang Jinlong , Guo Youming , Zhong Libo , Lin Qing , Ge Xin , Yang Jinsheng , Fan Xinlong , Liu Yangyi , Jia Dan , Li Xin , Li Mei , Zhang Ming , Cheng Yuntao , Zhou Jiahui , Yao Jiawen , Zhang Lanqiang , Gu Naiting
Published: April 2022

For the public having a better understanding of solar activities, the Educational Adaptive-optics Solar Telescope (EAST) was built in July 2021 and is located at the Shanghai Astronomy Museum. The EAST consists of a 65 cm aperture solar telescope with a 177-element adaptive optics system and two-channel high resolution imaging system at the Hα and TiO bands, in addition to three full disk solar telescopes at Ca K, Hα and TiO bands equipped on the tube of the main telescope. In this paper, the configuration of the EAST is described. Its performance and on-sky observational results are presented. The EAST, to our knowledge, is the most advanced solar telescope for the popularization of science in the world. Due to its excellent performance, the data acquired by the EAST can also be used for research on solar physics and space weather prediction.
Effect of impurity ions on the coupling between zonal flow and local turbulent transport in HL-2A plasmas
Authors: Zou Q. , Cheng J. , Xu Y. , Yan L.W. , Huang Z.H. , Wang W.C. , Wu N. , Xu J.Q. , Shen Y. , Liu L. , Dong C.F. , Fang Q. , Tang C.J. , Nie L. , Shi Z.B. , Zhong W.L. , Xu M.
Published: April 2022

The effect of impurity ions on the coupling between geodesic acoustic mode (GAM) zonal flow and local turbulent transport has been studied using a Langmuir probe array in HL-2A ohmically heated deuterium plasmas. The experimental results illustrate that both the frequency and amplitude level of the GAM zonal flow significantly reduce with increase in the carbon ion concentration, which is qualitatively consistent with theoretical predictions (Xie et al 2018 Plasma Phys. Control. Fusion
60 025015). Meanwhile less energy is transferred from turbulence to GAM zonal flow due to the reduction in tilting and stretching of the turbulent vortex. Consequently, the impurity ions enhance the turbulence and turbulent transport owing to the reduced GAM zonal flow, as demonstrated by experiment. The experimental results presented here therefore reveal the dual roles played by impurity ions in the dynamics of GAM zonal flow, which could contribute to the understanding of inherent mechanisms governing turbulent transport in the presence of impurity ions.
Modification of polyether ether ketone for the repairing of bone defects
Authors: Chen Junfeng , Cao Guangxiu , Li Linhao , Cai Qiang , Dunne Nicholas , Li Xiaoming
Published: April 2022

Bone damage as a consequence of disease or trauma is a common global occurrence. For bone damage treatment—bone implant materials are necessary across three classifications of surgical intervention (i.e. fixation, repair, and replacement). Many types of bone implant materials have been developed to meet the requirements of bone repair. Among them, polyether ether ketone (PEEK) has been considered as one of the next generation of bone implant materials, owing to its advantages related to good biocompatibility, chemical stability, x-ray permeability, elastic modulus comparable to natural bone, as well as the ease of processing and modification. However, as PEEK is a naturally bioinert material, some modification is needed to improve its integration with adjacent bones after implantation. Therefore, it has become a very hot topic of biomaterials research and various strategies for the modification of PEEK including blending, 3D printing, coating, chemical modification and the introduction of bioactive and/or antibacterial substances have been proposed. In this systematic review, the recent advances in modification of PEEK and its application prospect as bone implants are summarized, and the remaining challenges are also discussed.
The wide range of possible aviation demand futures after the COVID-19 pandemic
Authors: Franz Sebastian , Rottoli Marianna , Bertram Christoph
Published: April 2022

Aviation has been identified as one of the crucial hard-to-abate sectors, as long-range aviation in particular will continue to depend on liquid fuels for the foreseeable future. The sector was also one of the fastest growing emitters of fossil CO2 emissions until 2019 but experienced sharply reduced demand during the COVID-19 pandemic, making future demand outlooks more uncertain. While past studies have looked at the variation in future aviation demands due to variations in demographics, income levels, and pricing policies, an exploration of potentially more sustainable demand futures does not yet exist. Here we use an open-source model with a detailed representation of country-level aviation demand per international/domestic and business/leisure segments to analyze a range of scenarios based on a consistent and comprehensive interpretation of the qualitative narratives related to behavioural aspects as well as the socioeconomic data from different shared socioeconomic pathways (SSPs). Our results show a potential stabilization of global aviation demand at roughly twice the 2019 level in an SSP1 scenario, a weakened growth for an SSP2 scenario, while an SSP5 scenario projects an aviation future virtually unaffected by the COVID-19 shock, resulting in continued high growth rates. Further results show that without specific interventions that change the past demand growth patterns, the aviation sector could grow to levels that are very challenging to defossilize in a sustainable manner. Therefore, policies aiming at less frequent flying seem to be an important component of long-term decarbonisation strategies, and decisions regarding airport extensions should carefully assess the risk of stranded infrastructure.
In silico modeling of tibial fatigue life in physically active males and females during different exercise protocols
Authors: Paul Elliot , Pant Anup , George Stephanie , Willson John , Meardon Stacey , Vahdati Ali
Published: April 2022

Preventing bone stress injuries (BSI) requires a deep understanding of the condition’s underlying causes and risk factors. Subject-specific computer modeling studies of gait mechanics, including the effect of changes in running speed, stride length, and landing patterns on tibial stress injury formation can provide essential insights into BSI prevention. This study aimed to computationally examine the effect of different exercise protocols on tibial fatigue life in male and female runners during prolonged walking and running at three different speeds. To achieve these aims, we combined subject-specific magnetic resonance imaging (MRI), gait data, finite element analysis, and a fatigue life prediction algorithm, including repair and adaptation’s influence. The algorithm predicted a steep increase in the likelihood of developing a BSI within the first 40 days of activity. In five of the six subjects simulated, faster running speeds corresponded with higher tibial strains and higher probability of failure. Our simulations also showed that female subjects had a higher mean peak probability of failure in all four gait conditions than the male subjects studied. The approach used in this study could lay the groundwork for studies in larger populations and patient-specific clinical tools and decision support systems to reduce BSIs in athletes, military personnel, and other active individuals.