bluuebunny/crossref_metadata_2025 huggingface dataset:
Nicotine-mediated OTUD3 downregulation inhibits VEGF-C mRNA decay to promote lymphatic metastasis of human esophageal cancer
Authors: Wang Meng , Li Yue , Xiao Yunyun , Yang Muwen , Chen Jinxin , Jian Yunting , Chen Xin , Shi Dongni , Chen Xiangfu , Ouyang Ying , Kong Lingzhi , Huang Xinjian , Bai Jiewen , Lin Chuyong , Song Libing
Published: December 2021

Nicotine addiction and the occurrence of lymph node spread are two major significant factors associated with esophageal cancer’s poor prognosis; however, nicotine’s role in inducing lymphatic metastasis of esophageal cancer remains unclear. Here we show that OTU domain-containing protein 3 (OTUD3) is downregulated by nicotine and correlates with poor prognosis in heavy-smoking esophageal cancer patients. OTUD3 directly interacts with ZFP36 ring finger protein (ZFP36) and stabilizes it by inhibiting FBXW7-mediated K48-linked polyubiquitination. ZFP36 binds with the VEGF-C 3-‘UTR and recruits the RNA degrading complex to induce its rapid mRNA decay. Downregulation of OTUD3 and ZFP36 is essential for nicotine-induced VEGF-C production and lymphatic metastasis in esophageal cancer. This study establishes that the OTUD3/ZFP36/VEGF-C axis plays a vital role in nicotine addiction-induced lymphatic metastasis, suggesting that OTUD3 may serve as a prognostic marker, and induction of the VEGF-C mRNA decay might be a potential therapeutic strategy against human esophageal cancer.
Time-resolved study of holeboring in realistic experimental conditions
Authors: Hornung J. , Zobus Y. , Roeder S. , Kleinschmidt A. , Bertini D. , Zepf M. , Bagnoud V.
Published: December 2021

The evolution of dense plasmas prior to the arrival of the peak of the laser irradiation is critical to understanding relativistic laser plasma interactions. The spectral properties of a reflected laser pulse after the interaction with a plasma can be used to gain insights about the interaction itself, whereas the effect of holeboring has a predominant role. Here we developed an analytical model, describing the non-relativistic temporal evolution of the holeboring velocity in the presence of an arbitrary overdense plasma density and laser intensity profile. We verify this using two-dimensional particle-in-cell simulations, showing a major influence on the holeboring dynamic depending on the density profile. The influence on the reflected laser pulse has been verified during an experiment at the PHELIX laser. We show that this enables the possibility to determine the sub-micrometer scale length of the preplasma by measuring the maximum holeboring velocity and acceleration during the laser-plasma interaction.
Footprint evidence of early hominin locomotor diversity at Laetoli, Tanzania
Authors: McNutt Ellison J. , Hatala Kevin G. , Miller Catherine , Adams James , Casana Jesse , Deane Andrew S. , Dominy Nathaniel J. , Fabian Kallisti , Fannin Luke D. , Gaughan Stephen , Gill Simone V. , Gurtu Josephat , Gustafson Ellie , Hill Austin C. , Johnson Camille , Kallindo Said , Kilham Benjamin , Kilham Phoebe , Kim Elizabeth , Liutkus-Pierce Cynthia , Maley Blaine , Prabhat Anjali , Reader John , Rubin Shirley , Thompson Nathan E. , Thornburg Rebeca , Williams-Hatala Erin Marie , Zimmer Brian , Musiba Charles M. , DeSilva Jeremy M.
Published: December 2021

Bipedal trackways discovered in 1978 at Laetoli site G, Tanzania and dated to 3.66 million years ago are widely accepted as the oldest unequivocal evidence of obligate bipedalism in the human lineage1–3. Another trackway discovered two years earlier at nearby site A was partially excavated and attributed to a hominin, but curious affinities with bears (ursids) marginalized its importance to the paleoanthropological community, and the location of these footprints fell into obscurity3–5. In 2019, we located, excavated and cleaned the site A trackway, producing a digital archive using 3D photogrammetry and laser scanning. Here we compare the footprints at this site with those of American black bears, chimpanzees and humans, and we show that they resemble those of hominins more than ursids. In fact, the narrow step width corroborates the original interpretation of a small, cross-stepping bipedal hominin. However, the inferred foot proportions, gait parameters and 3D morphologies of footprints at site A are readily distinguished from those at site G, indicating that a minimum of two hominin taxa with different feet and gaits coexisted at Laetoli.
Amantadine inhibits known and novel ion channels encoded by SARS-CoV-2 in vitro
Authors: Toft-Bertelsen Trine Lisberg , Jeppesen Mads Gravers , Tzortzini Eva , Xue Kai , Giller Karin , Becker Stefan , Mujezinovic Amer , Bentzen Bo Hjorth , B. Andreas Loren , Kolocouris Antonios , Kledal Thomas Nitschke , Rosenkilde Mette Marie
Published: December 2021

The dire need for COVID-19 treatments has inspired strategies of repurposing approved drugs. Amantadine has been suggested as a candidate, and cellular as well as clinical studies have indicated beneficial effects of this drug. We demonstrate that amantadine and hexamethylene-amiloride (HMA), but not rimantadine, block the ion channel activity of Protein E from SARS-CoV-2, a conserved viroporin among coronaviruses. These findings agree with their binding to Protein E as evaluated by solution NMR and molecular dynamics simulations. Moreover, we identify two novel viroporins of SARS-CoV-2; ORF7b and ORF10, by showing ion channel activity in a X. laevis oocyte expression system. Notably, amantadine also blocks the ion channel activity of ORF10, thereby providing two ion channel targets in SARS-CoV-2 for amantadine treatment in COVID-19 patients. A screen of known viroporin inhibitors on Protein E, ORF7b, ORF10 and Protein 3a from SARS-CoV-2 revealed inhibition of Protein E and ORF7b by emodin and xanthene, the latter also blocking Protein 3a. This illustrates a general potential of well-known ion channel blockers against SARS-CoV-2 and specifically a dual molecular basis for the promising effects of amantadine in COVID-19 treatment.
Metabolomics-based non-targeted screening analysis of 34 PPCPs in bovine and piscine muscles
Authors: Xue Weifeng , Zhang Haiqin , Wang Mei , Liu Ying , Liu Mengyao , Shen Baozhen
Published: December 2021

A novel metabolomics-based analytical method via seeking marker compounds was developed for the non-targeted screening of PPCPs in animal muscles.
Immobilization of the SARS-CoV-2-receptor binding domain onto methacrylate-based monoliths for nano LC at 30 nL min−1 and application for research of its ligands
Authors: Guillaume Yves Claude , André Claire
Published: December 2021

For the design of novel potent molecules against therapeutic protein targets produced in a low quantity or that are very expensive, the development of miniaturized analytical techniques is of crucial importance.
Double isomerization/cycloisomerization/aromatization of 1-(allyloxy)-2-(cyclopropylmethyl)benzenes to give 2-ethyl-3-isopropylbenzofurans using a multitasking single rhodium catalyst
Authors: Sato Yuta , Matsuzaki Tsuyoshi , Takehara Tsunayoshi , Sako Makoto , Suzuki Takeyuki , Arisawa Mitsuhiro
Published: December 2021

Multitasking single-catalyst systems that allow multiple chemical transformations within a single reaction vessel are important for the development of eco-compatible chemistry.
Toughening of polybutene-1 with form I′ induced by rapid pressurization
Authors: Liu Yanping , Wang Yingchao , Zhang Hongyu , Wu Yuewen , Zhao Shuo , Li Qian , Shao Chunguang , Wang Zhen
Published: December 2021

Combined with in situ wide angle X-ray diffraction, the mechanical properties of polybutene-1 with rapid pressurization are investigated. The toughness of polybutene-1 can be improved significantly by forms I/I′ produced by rapid pressurization.
First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries
Authors: Ghosh Sankha
Published: December 2021

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.
Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Authors: Belić Jelena , Förster Arno , Menzel Jan Paul , Buda Francesco , Visscher Lucas
Published: December 2021

The alignment of the GSOP, calculated with the adiabatic approach for large number of dyes, with the limitations of a hypothetical system – the CB edge of TiO2 semiconductor and highest oxidation potential of Ru-based WOC.
One order of magnitude increase of triplet state lifetime observed in deprotonated form selenium substituted uracil
Authors: Jin Peipei , Wang Xueli , Pan Haifeng , Chen Jinquan
Published: December 2021

One order of magnitude longer triplet state lifetime was observed in the anion form of 2-selenuracil.
Synthesis of polar polynorbornenes with high dielectric relaxation strength as candidate materials for dielectric applications
Authors: Owusu Francis , Tress Martin , Nüesch Frank A. , Lehner Sandro , Opris Dorina M.
Published: December 2021

Polar polynorbornenes prepared by ring-opening metathesis polymerization show thermally switchable dielectric permittivity. The polymers exhibit a large dielectric relaxation strength and high glass transition temperature.
The enhanced photocatalytic activity of TiO2(B)/MIL-100(Fe) composite via Fe–O clusters
Authors: Wang Tao , Liu Xiqing , Liu Mei , Liao Runhua , Zhan Hongquan , Qi Xiaoxue , Wang Yongqing , Huang Yanju
Published: December 2021

An integrated TiO2(B)/MIL-100(Fe) composite was designed for improving photocatalytic activity via Fe–O–Ti electronic tunnel and Fe–O clusters.
Auto-oxidation of exfoliated MoS2 in N-methyl-2-pyrrolidone: from 2D nanosheets to 3D nanorods
Authors: Nualchimplee Chakrit , Jitapunkul Kulpavee , Deerattrakul Varisara , Thaweechai Thammanoon , Sirisaksoontorn Weekit , Hirunpinyopas Wisit , Iamprasertkun Pawin
Published: December 2021

We have therefore introduced a novel preparation route for MoO3 nanorods from exfoliated 2H-MoS2 via the auto-oxidation of a mixture of N-methyl-2-pyrrolidone and water via the sonication-assisted exfoliation of MoS2.
Iron-containing poly(ionic liquid) membranes: a heterogeneous Fenton reaction and enhanced anti-fouling ability
Authors: Guan Zhangbin , Wang Bingyu , Wang Yan , Chen Jing , Bao Chunyang , Zhang Qiang
Published: December 2021

Iron-containing poly(ionic liquid) membranes were prepared by Cu(0)-mediated reversible deactivation radical polymerization, which was achieved to catalyze a heterogeneous Fenton reaction and realize self-cleaning of the membrane surface.
Ni(ii)-Catalyzed intermolecular selective Heck-type arylation of unactivated alkenes with arylboronic acids
Authors: Lin Cong , Chen Sai , Wang Yihua , Gao Fei , Shen Liang
Published: December 2021

This work: directing group-assisted Ni(ii)-catalyzed intermolecular Heck arylation of unactivated alkenes.
Enantioselective construction of a congested quaternary stereogenic center in isoindolinones bearing three aryl groups via an organocatalytic formal Betti reaction
Authors: Beriša Arben , Glavač Danijel , Zheng Chao , You Shu-Li , Gredičak Matija
Published: December 2021

An efficient enantioselective formal Betti reaction between phenols and diaryl ketimines generated in situ from isoindolinone alcohols is described.
Correction: The role of substituted pyridine Schiff bases as ancillary ligands in the optical properties of a new series of fac-rhenium(i) tricarbonyl complexes: a theoretical view
Authors: Morales-Guevara Rosaly , Fuentes Juan A. , Paez-Hernández Dayán , Carreño Alexander
Published: December 2021

Correction for ‘The role of substituted pyridine Schiff bases as ancillary ligands in the optical properties of a new series of fac-rhenium(i) tricarbonyl complexes: a theoretical view’ by Rosaly Morales-Guevara et al., RSC Adv., 2021, 11, 37181–37193, DOI: 10.1039/D1RA05737E.
Facilitating green ammonia manufacture under milder conditions: what do heterogeneous catalyst formulations have to offer?
Authors: Ravi Manoj , Makepeace Joshua W.
Published: December 2021

The transition to green ammonia is necessary, but conventional catalysts perform poorly under ‘green’ reaction conditions. We provide a perspective on the recent progress in developing more efficient catalysts for lower temperatures and pressures.
Efficient computation of Hash Hirschberg protein alignment utilizing hyper threading multi‐core sharing technology
Authors: Abu‐Hashem Muhannad , Gutub Adnan
Published: December 2021

Due to current technology enhancement, molecular databases have exponentially grown requesting faster efficient methods that can handle these amounts of huge data. Therefore, Multi‐processing CPUs technology can be used including physical and logical processors (Hyper Threading) to significantly increase the performance of computations. Accordingly, sequence comparison and pairwise alignment were both found contributing significantly in calculating the resemblance between sequences for constructing optimal alignments. This research used the Hash Table‐NGram‐Hirschberg (HT‐NGH) algorithm to represent this pairwise alignment utilizing hashing capabilities. The authors propose using parallel shared memory architecture via Hyper Threading to improve the performance of molecular dataset protein pairwise alignment. The proposed parallel hyper threading method targeted the transformation of the HT‐NGH on the datasets decomposition for sequence level efficient utilization within the processing units, that is, reducing idle processing unit situations. The authors combined hyper threading within the multicore architecture processing on shared memory utilization remarking performance of 24.8% average speed up to 34.4% as the highest boosting rate. The benefit of this work improvement is shown preserving acceptable accuracy, that is, reaching 2.08, 2.88, and 3.87 boost‐up as well as the efficiency of 1.04, 0.96, and 0.97, using 2, 3, and 4 cores, respectively, as attractive remarkable results.
A novel image‐orientation feature extraction method for partial discharges
Authors: Li Ze , Qian Yong , Wang Hui , Zhou Xiaoli , Sheng Gehao , Jiang Xiuchen
Published: December 2021

Partial discharge identification is of great significance in monitoring power equipment. Although substantial work has been done in partial discharge pattern recognition, most studies have been performed in noise‐free environments. To improve the accuracy of partial discharge pattern recognition, this paper introduces a partial discharge image feature extraction method based on upright speeded‐up robust features. Each group of phase‐resolved pulse sequence data is converted into grayscale images to construct a sample library of partial discharge defects. Upright speeded‐up robust features is used to extract features in grayscale images. The improved support vector machine is used to achieve the best classification of partial discharge sources. The sensitivity of local features to different phase resolutions and different image resolutions of partial discharge phase‐resolved pulse sequence patterns was investigated, and the optimal phase resolution and image resolution were used to construct phase‐resolved pulse sequence patterns. In addition, the recognition effect of this feature extraction method under different noise conditions was also analysed. The results prove that upright speeded‐up robust features can effectively deal with noisy data. The results of this research can provide references for the storage setting and recognition of three‐dimensional images of on‐site partial discharge data.
High performance single stage power factor correction circuit
Authors: Ghazali Masoud , Adib Ehsan
Published: December 2021

Here, a new single stage single switch soft switching PFC (power factor correction) converter is presented and analysed. The proposed converter combines buck AC‐DC converter and forward DC‐DC converter and applies an auxiliary circuit to eliminate input current dead angle. Furthermore, soft switching is attained and switching losses are eliminated resulting in high efficiency. Another merit of the proposed converter is the partial direct transmission of input power to the output that helps to improve efficiency. Experimental results are presented which justify the above mentioned points and show less than 5% THD in the nominal load. Comparison with other similar single stage PFC converters is performed and shows the proposed converter provides the lowest THD while high efficiency is attained.
The benefits of geographical indication certification through farmer organizations on low-income farmers: the case of Hoa Vang sticky rice in Vietnam
Authors: Wang Huaiyu , Anh Dao The , Moustier Paule
Published: December 2021

Origin labeling and quality upgrading through farmer organizations have been considered as solutions to reduce transaction costs and improve market bargaining power. This paper explores whether belonging to a farmer organization that improves and signals quality can help increase yields and household incomes of small-scale farmers for a specific quality product, Hoa Vang sticky rice in Vietnam. The paper is based on primary data on 185 households collected in 2013 and on 149 households collected in 2015. Different econometric methods were applied to investigate the effect based on rice yield, rice income and household income as the outcome variables. The results show that membership of farmer organization does not significantly improve household income compared to non-membership. However, members of farmer organizations have less resources in terms of land and inputs than non-members. These results suggest that the economic results achieved by farmers with fewer opportunities to access markets are similar to those obtained by farmers with more opportunities thanks to the involvement of farmer organizations in marketing. The specificities of the Hoa Vang sticky rice are still not reflected in higher farmer sales prices and incomes. More dialogue between farmer organizations and their customers is thus required, as well as better public control of labeling fraud.
Contraception au futur
Authors: Sitruk-Ware Régine
Published: December 2021

L’amélioration des méthodes contraceptives et la recherche de nouvelles approches innovantes, avec un bénéfice médical ajouté, permettraient de satisfaire plus de couples, aux différentes étapes de leur vie reproductive. Les systèmes de délivrance s’améliorent, visant à une utilisation autonome et à une longue durée d’action, ce qui en facilite ainsi l’observance. Auto-injections, patchs à microaiguilles, anneaux vaginaux multipores, qui délivrent des molécules contraceptives et des molécules anti-infectieuses, promettent ainsi une double prévention, la grossesse non désirée et les maladies sexuellement transmissibles. Enfin, de nouveaux systèmes intra-utérins et de contraception permanente sont à l’étude. La recherche de nouveaux contraceptifs est une nécessité et doit se poursuivre, afin de diminuer la mortalité maternelle liée aux grossesses multiples et aux avortements, qui restent souvent à risque dans beaucoup de pays.
Prevention of early complications following total hip replacement
Authors: Fontalis Andreas , Berry Daniel J. , Shimmin Andrew , Slullitel Pablo A. , Buttaro Martin A. , Li Cao , Malchau Henrik , Haddad Fares S.
Published: December 2021

Total hip arthroplasty (THA) has been quoted as “the operation of the century”, owing to its efficacy and the substantial improvements evidenced with respect to functional patient outcomes and quality of life. However, early postoperative complications are often inevitable, hence it is imperative to take every step to prevent them and minimise morbidity and mortality. This manuscript focuses on the most common early complications following THA, namely venous thromboembolism (VTE), prosthetic joint infection, periprosthetic fracture, instability, and leg length inequality. It aims to outline effective risk stratification strategies and prevention measures that could apply to the wider Orthopaedic community.
Sterbende spirituell begleiten
Authors: Heller Birgit , Heller Andreas
Published: December 2021

Spiritual Care umfasst die spirituelle Begleitung kranker und sterbender Menschen sowohl im Rahmen verschiedener etablierter religiöser Traditionen als auch im Horizont individualisierter Spiritualität und Sinnsuche. Die verschiedenen Entwürfe zu Spiritual Care folgen ethischen Grundprinzipien, die zwar verschieden akzentuiert werden, aber generell bedeutsam sind: Mitgefühl/Empathie, Verantwortung, Absichtslosigkeit, Demut und Dienst. Steht Spiritual Care im Dienst klinischer Interessen, wird Spiritualität instrumentalisiert. Spiritual Care ist keine planbare Technik, sondern wächst aus Beziehungen.
Alternating Hemiplegia of Childhood in a Child Harboring a Novel TBC1D24 Mutation: Case Report and Literature Review
Authors: Cordani Ramona , Pisciotta Livia , Mancardi Maria Margherita , Stagnaro Michela , Prato Giulia , Giacomini Thea , Morana Giovanni , Walsh Peter , Ghia Twinkle , Nobili Lino , De Grandis Elisa
Published: December 2021

Alternating Hemiplegia of Childhood (AHC) is a rare neurological disease characterized by early-onset recurrent paroxysmal events and persistent neurological deficits. TBC1D24 gene variants have been associated with a phenotypic spectrum having epilepsy as the main clinical manifestation. Herein, we report the case of a child affected by developmental delay, polymorphic seizures, and nonepileptic episodes characterized by hemiplegia or bilateral plegia, pallor, hypotonia, and dystonic postures without loss of consciousness that resolved with sleep. Noteworthy, the patient fulfills all the diagnostic criteria for AHC. An epilepsy gene panel revealed a novel TBC1D24 mutation. This variant may be considered a PM5, according to the American College of Medical Genetics and Genomics guidelines. TBC1D24 gene variants are associated with various clinical features, and increasing data confirms the association with permanent and paroxysmal movement disorders. Our report suggests that the TBC1D24 molecular analysis could be considered in the diagnostic workup of AHC patients.
Scalable manufacturing process developed for producing core-sheath nanofibers
Authors: Green Leigh Ann
Published: December 2021

Specialized nano-scale structures for use in highly technical applications are formed in a pressurized gyration vessel.
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level
Authors: Wei Yun-zhe , Zhou Su-qin , Wang Ren-yi , Li Jin , Xu Chen-hong , Zhang Yan-li , Liu Yan-fang
Published: December 2021

Revealing the relationship between electronic structures and the decomposition mechanism is the key to explore novel primary explosives. A systematic investigation on electronic structures and microscopic decomposition pathways of 4-amino-5-mercapto-1,2,4-triazole (AMTA) and 4-amino-5-mercapto-3-nitro-1,2,4-triazole (AMNTA) in the ground, charged, and excited states (S0→T1) has been analyzed with density functional theory. The effect of electrifying molecules and exciting electrons on the decomposition mechanism has been clarified by thermodynamics and kinetics. This study shows that the neutral amino dissociation from the triazole ring has an advantage among different substituents dissociation. For AMTA, electrifying the molecule can make the ring cleavage occur easily at the N4−C5 site, and exciting electrons makes the triazole ring decompose directly and release 3.3 kcal/mol of heat. For AMNTA, positively electrifying the molecule makes CONO isomerization become the dominant reaction and hinders the H-transfer reaction. When the molecule is electrified negatively or its electrons are excited, H-transfer will take place preferentially. This work sheds light on how to control the decomposition pathways of novel primary explosives at the electronic structure level by the means of electrifying molecules and exciting electrons.
MLIMC: Machine learning-based implicit-solvent Monte Carlo
Authors: Chen Jiahui , Geng Weihua , Wei Guo-Wei
Published: December 2021

Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated with the water molecules and mobile ions. Alternatively implicit-solvent MC can largely reduce the computational cost by applying a mean field approximation to solvent effects and meanwhile maintains the atomic detail of the target molecule. The two most popular implicit-solvent models are the Poisson-Boltzmann (PB) model and the Generalized Born (GB) model in a way such that the GB model is an approximation to the PB model but is much faster in simulation time. In this work, we develop a machine learning-based implicit-solvent Monte Carlo (MLIMC) method by combining the advantages of both implicit solvent models in accuracy and efficiency. Specifically, the MLIMC method uses a fast and accurate PB-based machine learning (PBML) scheme to compute the electrostatic solvation free energy at each step. We validate our MLIMC method by using a benzene-water system and a protein-water system. We show that the proposed MLIMC method has great advantages in speed and accuracy for molecular structure optimization and prediction.
Efficient selection of linearly independent atomic features for accurate machine learning potentials
Authors: Xia Jun-fan , Zhang Yao-long , Jiang Bin
Published: December 2021

Machine learning potentials are promising in atomistic simulations due to their comparable accuracy to first-principles theory but much lower computational cost. However, the reliability, speed, and transferability of atomistic machine learning potentials depend strongly on the way atomic configurations are represented. A wise choice of descriptors used as input for the machine learning program is the key for a successful machine learning representation. Here we develop a simple and efficient strategy to automatically select an optimal set of linearly-independent atomic features out of a large pool of candidates, based on the correlations that are intrinsic to the training data. Through applications to the construction of embedded atom neural network potentials for several benchmark molecules with less redundant linearly-independent embedded density descriptors, we demonstrate the efficiency and accuracy of this new strategy. The proposed algorithm can greatly simplify the initial selection of atomic features and vastly improve the performance of the atomistic machine learning potentials.
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds
Authors: Chen Wen-kai , Sun Xin-wei , Fang Qiu , Liu Xiang-yang , Cui Gang-long
Published: December 2021

In this work, we employ electronic structure calculations and nonadiabatic dynamics simulations based on many-body Green function and Bethe-Salpeter equation (GW/BSE) methods to study excited-state properties of a zinc phthalocyanine-fullerene (ZnPc-C60) dyad with 6-6 and 5-6 configurations. In the former, the initially populated locally excited (LE) state of ZnPc is the lowest S1 state and thus, its subsequent charge separation is relatively slow. In contrast, in the latter, the S1 state is the LE state of C60 while the LE state of ZnPc is much higher in energy. There also exist several charge-transfer (CT) states between the LE states of ZnPc and C60. Thus, one can see apparent charge separation dynamics during excited-state relaxation dynamics from the LE state of ZnPc to that of C60. These points are verified in dynamics simulations. In the first 200 fs, there is a rapid excitation energy transfer from ZnPc to C60, followed by an ultrafast charge separation to form a CT intermediate state. This process is mainly driven by hole transfer from C60 to ZnPc. The present work demonstrates that different bonding patterns (i.e. 5-6 and 6-6) of the C−N linker can be used to tune excited-state properties and thereto optoelectronic properties of covalently bonded ZnPc-C60 dyads. Methodologically, it is proven that combined GW/BSE nonadiabatic dynamics method is a practical and reliable tool for exploring photoinduced dynamics of nonperiodic dyads, organometallic molecules, quantum dots, nanoclusters, etc.
Quasioptical modeling of wave beams with and without mode conversion. IV. Numerical simulations of waves in dissipative media
Authors: Yanagihara K. , Dodin I. Y. , Kubo S.
Published: December 2021

We report the first quasi-optical simulations of wave beams in a hot plasma using the quasi-optical code PARADE (PAraxial RAy DEscription) [K. Yanagihara, I. Y. Dodin, and S. Kubo, Phys. Plasmas 26, 072112 (2019)]. This code is unique in that it accounts for inhomogeneity of the dissipation-rate across the beam and mode conversion simultaneously. We show that the dissipation-rate inhomogeneity shifts beams relative to their trajectories in cold plasma and that the two electromagnetic modes are coupled via this process, an effect that was ignored in the past. We also propose a simplified approach to account for the dissipation-rate inhomogeneity. This approach is computationally inexpensive and simplifies the analysis of actual experiments.
Stochastic quantization of relativistic theories
Authors: Kuipers Folkert
Published: December 2021

It was shown recently that stochastic quantization can be made into a well defined quantization scheme on (pseudo-)Riemannian manifolds using second order differential geometry, which is an extension of the commonly used first order differential geometry. In this paper, we show that restrictions to relativistic theories can be obtained from this theory by imposing a stochastic energy–momentum relation. In the process, we derive non-perturbative quantum corrections to the line element as measured by scalar particles. Furthermore, we extend the framework of stochastic quantization to massless scalar particles.
Dynamics of a single polyampholyte chain
Authors: Silmore Kevin S. , Kumar Rajeev
Published: December 2021

Polymers that feature both positive and negative charges along chains, known as polyampholytes, represent a class of materials that hold promise for a new generation of energy storage devices, the design of which will require knowledge of the underlying structure and dynamics. Here, we develop a theory based on the Rouse model for the dynamic structure factor of a single polyampholyte chain in the weak coupling regime (negligible intramolecular electrostatics) or subjected to weak external electric fields (governed by linear response). Neglecting effects of small ions, we find deviations in scaling from the classic Rouse theory and make predictions for scattering experiments performed on polyampholytes. We find that, under weak coupling with arbitrarily strong fields, the dynamics are highly dependent on the charge distribution and consequently look at two representative examples—random charge densities and periodic charge densities—with different scaling properties. Under weak fields, the dynamics are largely independent of charge distribution. Finally, we investigate the influence of hydrodynamic effects and the implications of including inertial effects in the model.
Revised crystal structure and electronic properties of high dielectric Ba(Fe1/2Nb1/2)O3 ceramics
Authors: Ray Rajyavardhan , Himanshu A. K. , Mandal Golak K. , Kumar Uday , Jha S. N. , Patra N. , Bhattacharya D. , Shinde A. B. , Richter Manuel , Krishna P. S. R.
Published: December 2021

Ba ( Fe 1 / 2 Nb 1 / 2 ) O 3 ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the structural details. We address this discrepancy through a combined x-ray diffraction at room temperature and neutron powder diffraction measurements in the range from 5 K up to room temperature, supplemented by a comparative analysis of the earlier reported structures. Our study reveals a cubic structure with space group Pm3¯m at all measured temperatures. Further, the x-ray near edge structure and extended x-ray absorption fine structure studies on the local environment of the Fe ions is consistent with the cubic symmetry. An appropriate value of U for DFT+U calculations is obtained by comparison with x-ray absorption spectroscopy, which agrees well with the earlier reported electronic properties.
Research on spectral estimation parameters for application of spectral proper orthogonal decomposition in train wake flows
Authors: Li Xiao-Bai , Chen Guang , Liang Xi-Feng , Liu Dong-Run , Xiong Xiao-Hui
Published: December 2021

Coherent structures in surrounding flows around ground vehicles play an important role in characterizing their aerodynamic features. However, due to restrictions of traditional reduced-order models, extracting physically meaningful coherent structures from turbulent flows with massive separation still remains a challenging issue. The spectral proper orthogonal decomposition (SPOD), which extracts modes optimally representing the space-time flow statistics, enables the feasibility of further modeling and control of vehicle aerodynamic features. This study intends to investigate the influence of spectral estimation parameters on SPOD results, so as to serve as fundamentals for future works into this topic. The time-resolved pressure field obtained from a large-eddy simulation considering a generic high-speed train is used as the snapshot database. Spectral estimation parameters including block number, frequency resolution, and cutoff frequency are, respectively, discussed to quantify their impacts on both SPOD spectra and modes. The results reveal that, with the increasing of block number, higher reliability and accuracy of SPOD prediction can be achieved, with the block number of 20–30 that leads both requirements of efficiency and precision. The frequency axis with finer resolution reproduces more detailed spectral information, with the eigenvalue distribution and spatial distribution of mode energy under acceptable accuracy when dimensionless frequency resolution reaches 0.025. Moreover, the reducing of cutoff frequency results in increasing unresolved energy content, which will be distributed mostly near the corresponding cutoff frequency, and more minor scaled spatial structures in SPOD modes. The findings and approaches could also work as references for wider application field of SPOD approach.
High-order gas-kinetic scheme for large eddy simulation of turbulent channel flows
Authors: Zhao Wenjin , Wang Jianchun , Cao Guiyu , Xu Kun
Published: December 2021

In this study, the high-order gas kinetic scheme (GKS) is employed for explicit large eddy simulation (hereafter referred to simply as “LES”) and implicit large eddy simulation (iLES) of turbulent channel flows. The main objective is to compare the performance of iLES and LES in the high-order finite volume framework, and study which is most suitable for turbulence simulation. The prediction abilities of different explicit LES models and iLES method on various statistics and flow structures are compared. Most results from both iLES and explicit LES are very close to those of direct numerical simulation. Moreover, iLES is generally superior to explicit LES in predicting several important flow properties, including the mean velocity profiles, Reynolds stress, and Q-criterion iso-surfaces. This superior performance of iLES may arise that the numerical dissipation of the high-order scheme is enough to replace the subgrid dissipation needed in large eddy simulation of turbulence. If the explicit LES model is further adopted, the dissipation will increase, so the results degrade. The overall satisfactory results show that the high-order GKS can provide appropriate numerical dissipation and is suitable for iLES of turbulence.
Non-equilibrium thermodynamics of light-induced transport phenomena in a binary gas mixture
Authors: Chermyaninov I. V. , Chernyak V. G.
Published: December 2021

A kinetic theory of transfer processes in a binary gas mixture in a capillary under the action of resonant laser radiation in the presence of pressure, temperature, and concentration gradients is presented. Based on linearized modified Boltzmann equations for the resonant and buffer gases, expressions for kinetic coefficients describing the transfer processes of mass, heat and emitted electromagnetic energy by the excited particles of the gas mixture are obtained. For the cross coefficients, the Onsager reciprocal principle is proved, which is valid for any Knudsen numbers and any law of interaction of gas mixture particles with each other and the boundary surface. Light-induced phenomena associated with the system's possible non-equilibrium stationary states are analyzed.
Water wave scattering by a submerged horizontal semi-circular barrier in a two-layer fluid
Authors: Li Ai-jun , Liu Yong
Published: December 2021

This paper studies water wave scattering by a submerged horizontal bottom-mounted semi-circular barrier in a two-layer fluid based on the linear potential flow theory. Two cases, i.e., the barrier completely located in the lower fluid and the barrier intersecting the internal interface of two fluids, are considered independently. In the former case, an analytical solution for the wave scattering problem is derived by using the method of multipole expansions, whereas in the latter case, a numerical solution is developed by employing the multi-domain boundary element method (BEM). The conservation relations of wave energy for incident waves in surface and internal modes are derived, and the reflection and transmission energy coefficients as well as the wave forces acting on the barrier are calculated. Comparisons of calculated results between the analytical solution and the BEM numerical solution are conducted. Calculation examples are presented to examine the effects of various physical parameters (angular frequency, interface position, density ratio of two fluids and incident angle) on wave forces acting on the barrier and the energy transformation between two wave modes. It is found that there is a noticeable difference in the energy transformation between the barrier intersecting the fluid interface or not.
Experimental study of a millimeter-sized Ga-In drop ablated by a nanosecond laser pulse
Authors: Liu Yanchu , Gao Lihao , Zhai Tianqi , Xu Chenghao , Tang Hui , Deng Weiwei
Published: December 2021

The motion of millimeter gallium-indium (Ga-In) drops subject to intense Neodymium-doped Yttrium Aluminum Garnet (Nd: YAG) laser blasts in the air is investigated experimentally. The drop first experiences plasma emissions and then undergoes interfacial instabilities. The effective ablation pulse energy is quantified by the laser-induced shockwave propagation. The laser-blast-induced concave expansion and spanwise depression history is measured, and the data collapse on straight lines with proper rescaling of pulse energy and time. The propulsion speed of the drop is described by a semi-empirical model that considers the laser energy and fluence at the threshold of ablation. The data show that this propulsion speed scaling remains valid to the millimeter drop ablated by the pulsed laser with beam spot much smaller than the drop, although the original scaling was derived and verified for the indium-tin (In-Sn) droplet of tens of micrometers impacted by a laser pulse with the focal point larger than the droplet.
Climate modeling innovators are honored with half the physics Nobel
Authors: Lopatka Alex
Published: December 2021

Syukuro Manabe pioneered the simulation of Earth’s climate. Klaus Hasselmann extracted climate trends from noisy weather data and identified patterns of human-induced warming.
Colloids out of equilibrium
Authors: van Ravensteijn Bas G.P. , Voets Ilja K.
Published: December 2021

The fuel-driven assembly of colloids has opened a route to new, biologically inspired active materials.
Observing the base-by-base search for native structure along transition paths during the folding of single nucleic acid hairpins
Authors: Hoffer Noel Q. , Neupane Krishna , Woodside Michael T.
Published: December 2021

Significance

Theoretically, biopolymers fold by each residue searching for its native conformation. The elementary steps in this search are very brief, however, making them difficult to detect. Here, we do so by measuring transition paths—the part of folding trajectories in which molecules pass through the high-energy transition states—in DNA hairpins. We find brief pauses within the transition states corresponding to microwells expected theoretically from the search by each nucleotide residue for the conformation required for native base pairing, which is slowed by fluctuations into/out of unfavorable conformations. Spatial differences in the pausing reflect local variations in these fluctuations. These high-resolution measurements probing the elementary events underlying folding elucidate previously inaccessible properties to confirm and extend our understanding of folding.
Collective self-optimization of communicating active particles
Authors: Zampetaki Alexandra V. , Liebchen Benno , Ivlev Alexei V. , Löwen Hartmut
Published: December 2021

Significance

Chemotaxis is a common trait in microorganisms, enabling them to communicate for achieving a common goal. While many existing models have focused on agents moving always toward (or away from) other agents in the system, here we formulate a generalized model where the agents seek an optimal value of the chemical field. This creates effective interactions which lead to attractions or repulsions and notably also contain significant nonpairwise contributions. The latter induce aperiodic patterns beyond those seen in generic chemotaxis models and allow all group members to approach the optimal state. Our results establish the concept of optimal field interactions as a route for collective self-optimization of biological or synthetic agents, relevant for analyzing their communication rules or controlling them.
Mg2+-dependent conformational rearrangements of CRISPR-Cas12a R-loop complex are mandatory for complete double-stranded DNA cleavage
Authors: Son Heyjin , Park Jaeil , Hwang Injoo , Jung Youngri , Bae Sangsu , Lee Sanghwa
Published: December 2021

Significance

CRISPR-Cas12a has emerged as attractive molecular scissors alternative to Cas9 owing to its unique features including fewer off-target effects, an alternative protospacer-adjacent motif sequence, pre-CRISPR RNA processing activity, and indiscriminate single-stranded DNase activity. However, despite these advantages, Cas12a has not been well utilized as recently reported base and prime editors because it does not have complete nickase variants, unlike Cas9. In this study, we provide a thorough understanding of the mechanisms that govern the generation of complete double-stranded DNA breaks by the single catalytic site of Cas12a using single-molecule fluorescence assays to improve our ability to develop a rational design for more potently engineered Cas12a including the nickase form. This would extend the range of genome editing applications of Cas12a.
Canine sexual dimorphism inArdipithecus ramiduswas nearly human-like
Authors: Suwa Gen , Sasaki Tomohiko , Semaw Sileshi , Rogers Michael J. , Simpson Scott W. , Kunimatsu Yutaka , Nakatsukasa Masato , Kono Reiko T. , Zhang Yingqi , Beyene Yonas , Asfaw Berhane , White Tim D.
Published: December 2021

Significance

Humans have the proportionately smallest male canines among all anthropoids and little canine sexual dimorphism. However, the evolutionary emergence of this defining condition remains unclear because until now we have lacked a reliable method of determining dimorphism in weakly dimorphic fossil species. Using a probability-based method we recently developed, we estimated canine size dimorphism in the ∼4.5 million-year-oldArdipithecus ramidusand found it to be weak and comparable to that of modern humans. Our analysis of >300 fossils spanning 6 million years shows that male canine size reduction occurred early in human evolution, broadly coincident with the adoption of bipedality. This suggests a profound and evolutionarily deep sociobehavioral shift that minimized male–male aggression, most likely mediated by female choice.
Gyalidea roseola
. [Descriptions of Fungi and Bacteria].
Authors: Minter D. W. , Cannon P. F.
Published: December 2021

A description is provided for
Gyalidea roseola
, a lichen-forming fungus occurring on rock in natural and undisturbed environments and also on mining spoil. Some information on its dispersal and transmission and conservation status is given, along with details of its geographical distribution (Austria, Finland, Italy, Sweden, UK and Canada (British Columbia)) and associated organisms and substrata (lead mining spoil, rock (calcareous, schist, siliceous), soil and
Cystococcus
- or
Leptosira
-like photobionts).
Study on Structural Reliability of Prestressed Reinforced Concrete Beam Bridges Based on Full Probability Analysis
Authors: Liu Yubao , Liu Hanxiong , Sun Shouyi
Published: December 2021

A three dimensional(3D) finite element model is established for a prestressed concrete girder bridge, list the limit state equation and variable probability distribution model, obtain the failure probability and reliability index of the limit state equation based on the Monte-Carlo method, investigate the reliability index’s sensitivity to random variables for limit state equations of bridge bearing capacity. The specific method of the research on the structure reliability index calculation is to select a suitable way that can fit the research’s object among the center point method, the checking-point method, the Monte-Carlo method, the importance sampling method, and so on. Authors use finite element software ANSYS to build model and perform 3D force analysis. According to the results, authors can determine the bridges’ failure modes under the state of 3D stress. Then, authors can list the possible limit state equations related to Stiffness, strength, function, durability, and some character else. After determining the bridge’s structural limit state equation and the probability distribution model of the variables, determine the distribution function of each impact factor and its characteristic parameters through the site survey data and other related data surveys. Then, use the Monte-Carlo method for the calculation of bridge reliability index, obtain the failure probability and reliability index of each limit state equation, analyze the sensitivity of each variable to the reliability index under the ultimate state of the bridge’s bearing capacity. At last, authors give construction quality control plans and suggestions according to the data above.