bluuebunny/crossref_metadata_2025 huggingface dataset:
Intimate relationships among actinomycetes and mycolic acid-containing bacteria
Authors: Kato Manami , Asamizu Shumpei , Onaka Hiroyasu
Published: May 2022

Co-culture is an efficient strategy for natural product discovery. We have used mycolic acid-containing bacteria (MACB) Tsukamurella pumonis TP-B0596 to induce secondary metabolism by actinomycetes and have found several natural products. We also observed that MACB attached to the mycelium of Streptomyces lividans forming coaggregates during combined-culture. This stimulated interest in the interactions among actinomycetes and MACB, and we found that soil isolated cultures contained a mixture of actinomycetes and MACB. Our previously observed interactions were the result of selective screening and combination of bacteria in the lab, which warranted investigation of the existence of these interactions in the natural soil environment. Therefore, in this paper, we report the interaction between a co-isolated natural pair of actinomycetes and MACB in terms of morphology and metabolic changes. A natural pair of actinomycetes and MACB co-aggregated in liquid culture and showed metabolic changes. Interestingly, co-aggregated actinomycetes and MACB were re-isolated from soil with no obvious morphological colony differences from the colony of a single strain. The results demonstrate that there is a stochastic chance of picking colonies containing co-aggregated actinomycetes and MACB, which suggests that the pair can exist in co-aggregate form in the soil environment and interact with each other.
Experimentally measuring weak fracture toughness anisotropy in graphene
Authors: Feng Shizhe , Cao Ke , Gao Yue , Han Ying , Liu Zhanli , Lu Yang , Xu Zhiping
Published: May 2022

The two-dimensional nature of graphene offers a number of interesting mechanical properties. Amongst these, fracture toughness has received substantial interest, yet computational works have not reached a consensus regarding anisotropy in its fracture energy when graphene is loaded in armchair or zigzag directions. Here, we resolve the steps involved during fracture of graphene by carrying out in situ tensile tests. Embryo cracks nucleated from the graphene edges are observed to deflect into major cracks with local kinking features, as explained by an evolving stress intensity factor during crack advance. Extended finite element analysis with the maximum energy release rate criterion is used to model the fracture process. We determine a weak degree of anisotropy in the fracture toughness, Gc(armchair)/Gc(zigzag), of 0.94, which aligns with previous predictions from first-principles calculations and observed growth kinetics of graphene crystals in experiments.
Borophosphate Glasses and Their Potential Use in Medical Devices
Authors: Griebenow Kristin
Published: May 2022

Borophosphate glasses are fascinating materials for a large number of applications, and they stand out due to their widely adjustable properties. One of the most important variables is the B/P ratio, which strongly affects the solubility and the possibility of processing these glasses. This chapter first describes the nomenclature and structural details of borophosphate glasses. Then the performed research is classified according to the glass composition and the B/P ratio. The next section focuses on the investigated products for specific medical applications, i.e. fibres and scaffolds, and gives an overview of selected material parameters.
Clinical Products and Further Devices of Phosphates and Borates
Authors: Arango-Ospina Marcela , Ilyas Kanwal , Boccaccini Aldo R.
Published: May 2022

Phosphate and borate glasses have gained special attention over recent years due to their intrinsic properties regarding tailorable dissolution behaviour and relatively low processing temperatures, making them attractive alternatives to the well-known silicate bioactive glasses. Although most of the studies have focused on the application of bioactive glasses in bone-tissue regeneration, increasing research has been reported on the use of phosphate and borate glasses for soft-tissue repair, including wound healing and nerve regeneration. Similarly, processing through the sol–gel method has allowed these glasses to act as drug-delivery carriers and has opened up the possibility of enhancing the therapeutic effect of these materials. This chapter provides an overview of the research progress and current applications of phosphate and borate bioactive glasses in the biomedical field.
Parenteral Products
Authors: Holm R.
Published: May 2022

This chapter describes some of the drug delivery systems used for parenteral delivery, i.e., non-oral administered liquid formulations. A discussion of the needed classes of excipients and special characteristics of parenteral formulations is discussed to give the reader an overall insight into the area in general.
Development and critical evaluation of a novel fluorescent nanosensor based on a molecularly imprinted polymer for the rapid detection of procymidone in ginseng
Authors: Huang Yi , Guo Nan , Xu Chaojian , Xie Ningkang , Liang Feiyan , Yang Shuo , Lv Shaowu
Published: May 2022

Effective methods are required to quantify the organochlorine pesticide procymidone due to its potentially harmful effects toward human health and the environment.
Synthesis of porous microplatelets of α form anhydrous guanine in DMSO/water mixed solvents
Authors: Chen Fenghua , Ma Yurong , Qi Limin
Published: May 2022

Microplatelets of α form anhydrous guanine exposing the (100) face were obtained in DMSO/water mixed solvents with polyvinylpyrrolidone K30. The α-AG microplatelets have a porous feature, formed during the dissolution of co-precipitated Na2SO4 particles.
The application of single molecule nanopore sensing for quantitative analysis
Authors: Wu Yanfang , Gooding J. Justin
Published: May 2022

This review discusses and critiques the recent advances, challenges, and prospects in using single molecule nanopore sensing for quantitative analysis from the perspective of analytical sensing.
An integrated microfluidic electrochemical assay for cervical cancer detection at point-of-care testing
Authors: Keyvani Fatemeh , Debnath Nandini , Ayman Saleh Mahmoud , Poudineh Mahla
Published: May 2022

IMEAC is an integrated microfluidic electrochemical assay for cervical cancer detection at point of-care testing.
Hybridizing aggregated gold nanoparticles with a hydrogel to prepare a flexible SERS chip for detecting organophosphorus pesticides
Authors: Zhang Jiaxin , Zhu Xiajun , Chen Mingming , Chen Tianwen , Liu Zhihong , Huang Jianli , Fu Fengfu , Lin Zhenyu , Dong Yongqiang
Published: May 2022

A simple method has been developed to hybridize aggregated gold nanoparticles with a hydrogel for novel hydrogel SERS chips with high sensitivity, good repeatability, long-term stability, and strong anti-interference ability.
Polyserotonin as a versatile coating with pH-responsive degradation for anti-tumor therapy
Authors: Meng Yingcai , Zhu Jiaojiao , Ding Jinsong , Zhou Wenhu
Published: May 2022

Polyserotonin is a general coating material with pH-responsive degradation for surface modification of nanoparticles and triggered drug release, achieving robust tumor growth inhibition in combination with its intrinsic photothermal effect.
Green light enabled Staudinger–Bertozzi ligation
Authors: Kalayci Kubra , Frisch Hendrik , Barner-Kowollik Christopher , Truong Vinh X.
Published: May 2022

A photochemical approach towards green light-enabled Staudinger–Bertozzi ligation, and its application in polymer endgroup modification and surface patterning.
The solvent-controlled Rh(iii)-catalyzed switchable [4+2] annulation of 2-arylIndoles with iodonium ylides
Authors: Nunewar Saiprasad , Kumar Sanjeev , Priyanka Pendam , Girase Pradeep , Kanchupalli Vinaykumar
Published: May 2022

We herein reported solvent-controlled switchable [4+2] annulations of 2-aryl indoles with iodonium ylidesviaRh(iii)-catalyzed C–H functionalization.
C2H2capture and separation in a MOF based on Ni6trigonal-prismatic units
Authors: Zhang Bin , Li Xiu-Yuan , Lu Yu-Ke , Hou Lei , Wang Yao-Yu , Zhu Zhonghua
Published: May 2022

The assembly of 4,4′-diamino-[1,1′-biphenyl]-3,3′,5,5′-tetracarboxylic acid linkers and Ni2+ions afforded a MOF containing rare Ni6trigonal-prismatic units, which shows excellent dynamic separation of C2H2from C2H2–CO2and C2H2–CH4mixtures.
Diastereoselective additions of H-phosphinates to alkenyl ketones under phase-transfer conditions
Authors: Yadavalli Krishna P. , Cummines Johannah E. , Carlisle Chace J. , Lepore Salvatore D.
Published: May 2022

Additions of bulky H-phosphinates to β,β-disubstituted vinyl ketones under the action of a phase transfer-catalyst led to a new class of carbon quaternary center-containing phosphinates in high diastereoselectivities.
Influence of additives on low-temperature hydrothermal synthesis of UO2+x and ThO2
Authors: Tabata Chihiro , Shirasaki Kenji , Sakai Hironori , Sunaga Ayaki , Li Dexin , Konaka Mariko , Yamamura Tomoo
Published: May 2022

UO2+x and ThO2 were synthesized through a hydrothermal reaction by adding aldehydes.
A theoretical study on CO2 at Li4SiO4 and Li3NaSiO4 surfaces
Authors: Gutiérrez Alberto , Tamayo-Ramos Juan Antonio , Martel Sonia , Barros Rocío , Bol Alfredo , Gennari Fabiana Cristina , Larochette Pierre Arneodo , Atilhan Mert , Aparicio Santiago
Published: May 2022

Lithium silicates have attracted great attention in recent years due to their potential use as high-temperature (450–700 °C) sorbents for CO2 capture.
Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic properties and structural distortions
Authors: Steffler Fernando , Haiduke Roberto L. A.
Published: May 2022

The successive protonation of hexaniobate in water was investigated theoretically, looking for the lowest energy structures in each step. Electron density analysis tools are employed to investigate the effect of protonation and electron transitions.
Quantitative molecular simulations
Authors: Töpfer Kai , Upadhyay Meenu , Meuwly Markus
Published: May 2022

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.
Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions
Authors: Zhan Lijin , Fang Yimei , Zhang Ruotong , Lu Xiancong , Lü Tie-yu , Cao Xinrui , Zhu Zizhong , Wu Shunqing
Published: May 2022

Pristine tPenta silicene, which is named for its tilted pentagonal motifs, and its isoelectronic substitutions, Si0.333Ge0.667 and Si0.333Sn0.667, are identified as quantum spin Hall insulators with dissipationless edge states desired for high-speed spintronic devices.
Ketones as strategic building blocks for the synthesis of natural product-inspired compounds
Authors: Foley Daniel J. , Waldmann Herbert
Published: May 2022

This review explores and summarises synthetic methods that may be used to prepare heterocyclic ring systems from non-activated ketones, and considers their potential value towards the synthesis of natural product-inspired compound collections.
Highly accessible and dense surface single metal FeN4 active sites for promoting the oxygen reduction reaction
Authors: Chen Guangbo , An Yun , Liu Shengwen , Sun Fanfei , Qi Haoyuan , Wu Haofei , He Yanghua , Liu Pan , Shi Run , Zhang Jian , Kuc Agnieszka , Kaiser Ute , Zhang Tierui , Heine Thomas , Wu Gang , Feng Xinliang
Published: May 2022

We boost the ORR performance of Fe–N–C electrocatalysts in acids by engineering highly accessible and dense surface single metal FeN4 active sites.
Blue honeysuckle extracts retarded starch digestion by inhibiting glycosidases and changing the starch structure
Authors: Zhang Xinyue , Rehman Rizwan-ur , Wang Songxue , Ji Yanglin , Li Jing , Liu Suwen , Wang Hao
Published: May 2022

The effects and mechanism of blue honeysuckle extracts in inhibiting glycosidases and altering the starch structure were investigated in this study.
Application of (4R)-aminoproline in peptide engineering: conformational bias and pH-responsiveness revisited
Authors: Kubyshkin Vladimir
Published: May 2022

How do we make proline residues pH sensitive?
Peptide probes with high affinity to target protein selection by phage display and characterization using biophysical approaches
Authors: Yang Xiao-Qin , Bai Li-Wen , Chen Yu , Lin Yue-Xiao , Xiang Hua , Xiang Ting-Ting , Zhu Shuang-Xing , Zhou Li , Li Kai , Lei Xinxiang
Published: May 2022

Herein, phage display was utilized to screen the affinity of peptides against dihydrofolate reductase and a positive peptide was obtained, and the verification of the affinity was tested by multiplein vitrobiophysical methods.
Investigation of the boosted persulfate activation in the degradation of bisphenol A over MOF-derived cerium-doped Fe3O4 clusters with different shapes: the role of coordinatively unsaturated metal sites
Authors: Ding Jie , Zhu Ying-Bo , Wang Lei , Li Yuan-Yuan , Ji Wen-Xin , Yu Zhi-Jun , Ma Yu-Long , Sun Yong-Gang
Published: May 2022

A great challenge for the application of metal–organic frameworks (MOFs) as peroxymonosulfate (PMS) activators for environmental applications in pollutant removal is their stability and activity.
Self-cleaning expanded polytetrafluoroethylene-based hybrid membrane for water filtration
Authors: Liao Peng , You Lan , Zheng Wen Jiang , Zou Wei , Yan Jie , Yang Hu , Yang Fan
Published: May 2022

Herein, expanded polytetrafluoroethylene (ePTFE) with extremely stable chemical properties is grafted with titanium dioxide (TiO2) to realize a self-cleaning and UV resistance TiO2–PAA–ePTFE filtration membrane.
Enhanced electrocatalytic performance of N-doped carbon xerogels obtained through dual nitrogen doping for the oxygen reduction reaction
Authors: Jin Hong , Luo Yongping , Zhou Laihong , Xiao Zonghu , Zhang Fayun , Huang Ping , Liu Chen
Published: May 2022

This work presents a novel tactic to regulate the microstructure and composition of carbon-based catalysts by the facile and scalable dual-effect nitrogen doping method which may be conducive to promoting highly efficient electrocatalysts for ORR.
Two statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31–35) and Aβ(25–35) peptides: a comparative study by advanced computer simulation methods
Authors: Blomgren Fredrik , Rodin Alexander , Chrobak Wojciech , Pacut Dawid Wojciech , Swenson Jan , Ermilova Inna
Published: May 2022

In this work, possible effective mechanisms of cromolyn, atorvastatin and lovastatin on the cytotoxicity of Aβ(31–35) and Aβ(25–35) peptides were investigated by classical molecular dynamics and well-tempered metadynamics simulations.
Active disturbance rejection control for hydraulic systems with full‐state constraints and input saturation
Authors: Xu Zhangbao , Sun Chuanbin , Yang Mingxing , Liu Qingyun
Published: May 2022

Input saturation and disturbances often exist in hydraulic systems, reducing internal state stability and tracking response performances of the system as well as complicating the design of advanced non‐linear controllers. A practical method named active disturbance rejection controller is proposed by backstepping method for full‐state constrained hydraulic systems to constrain tracking errors in the desired boundaries and deal with input saturation as well as disturbances. To achieve the previously mentioned objectives, the disturbance compensation strategy and dynamic auxiliary systems are integrated into the barrier Lyapunov theory for the first time. It is proved that all states of hydraulic systems are kept within the ultimate boundaries with satisfactory dynamic performance and high steady‐state accuracy. In addition, when disturbances are constants, asymptotic tracking is theoretically achieved. The performance of the control strategy is verified by experimental results.
Adaptively weighted learning method for magnetic resonance fingerprinting
Authors: Li Min , Lee Zehao , Zhang Zhuo
Published: May 2022

In magnetic resonance fingerprinting, every fingerprint evolution is the combined result of multiple intrinsic parameters (such as T1 and T2) and system parameters. Present learning‐based methods do not fully take into consideration of the diversity of parameters, which averages multiple parameters estimation loss. Because of the non‐linear coupling nature between fingerprint evolutions and multiple parameters, different parameters have different contributions to the pattern of fingerprints. Even for the same parameter, different value ranges have different contributions to the fingerprints. During the learning processing, neglecting the diversity of parameters induces over fitting or out fitting of the network. To solve this problem, an adaptively weighted learning method is proposed. Taking the estimation uncertainty of each parameter as its weight, a weighted loss function is constructed to train the network. The weights of different parameters compete to obtain the optimal learning direction. Reconstructed fingerprints with 10% random noise is applied to train the network, and the fingerprints with different noise levels (5%–10%) are used to validate the robustness of the network. The results of simulation experiments show that the proposed method obtains better performance in terms of estimation accuracy and precision.
Cooperative adaptive inertial control for PV and energy storage units with multiple constraints
Authors: Meng Jianhui , Sun Yuhan , Wang Yi , Zhao Penghui , Liu Bao , Wang Kairang
Published: May 2022

Virtual synchronous generator (VSG) control for increasing inverter‐based sources is characterized by attractive features such as supporting virtual inertia, flexible design, and enhancing frequency stability. However, the performance and status of each VSG unit lead to differences in the inertial support capabilities. This paper investigates a cooperative adaptive inertial control method for multiple photovoltaic and energy storage units (PV‐ESUs) to improve system inertia distribution capability during transient events. The frequency discrimination of power disturbances is realized through filters, and the operating ranges of different types of energy storage devices are determined. For the coordination problem with each VSG unit under low‐frequency disturbance. The coordination controller, which regulates virtual inertia values by using technique for order preference by similarity to ideal solution (TOPSIS) evaluation algorithm, is proposed to adaptively adjust the inertial output capability of each VSG unit and provide optimized dynamic frequency support to the grid. The state of charge (SOC) of energy storage, converter adjustable capacity, the maximum adjustable output power of the system per unit time, and other influence factors are considered as actual multiple operation constraints. Finally, the effectiveness and engineering application value of the proposed control strategy is verified by the hardware‐in‐the‐loop (HIL) experimental test platform.
Typicality results for weak solutions of the incompressible Navier–Stokes equations
Authors: Colombo Maria , De Rosa Luigi , Sorella Massimo
Published: May 2022

In this work we show that, in the class of L∞((0,T); L2(T3)) distributional solutions of the incompressible Navier-Stokes system, the ones which are smooth in some open interval of times are meagre in the sense of Baire category, and the Leray ones are a nowhere dense set.
The Implication of Aquaporin-9 in the Pathogenesis of Preterm Premature Rupture of Membranes
Authors: Ölmez Fatma , Oğlak Süleyman Cemil , Can Esra
Published: May 2022

Objective This study aimed to detect aquaporin-9 (AQP9) concentrations in the serum of patients with preterm premature rupture of membranes (PPROM) and compare them with the healthy control group with intact membranes.

Material and methods We conducted this prospective case-control study from March 2021 to August 2021. Of the 80 pregnant patients included in the study, we enrolled 42 singleton pregnant patients with PPROM as the study group and 43 healthy gestational age-, and body mass index (BMI)-matched healthy pregnant women with intact fetal membranes as the control group. We compared demographic and clinical characteristics, complete blood count and biochemical parameters, and serum AQP9 concentrations of the participants. We constructed an ROC curve to illustrate the sensitivity and specificity performance characteristics of AQP9 and calculated a cutoff value by using the Youden index.

Results Maternal serum AQP-9 concentrations were significantly higher in patients with PPROM (804.46±195.63 pg/mL) compared to the healthy pregnant women in the control group (505.97±68.89 pg/mL, p<0.001). When we examine the area under the ROC curve (AUC), the AQP-9 value can be reflected as a statistically significant parameter for diagnosing PPROM. According to the Youden index, a 654.78 pg/mL cut-off value of AQP-9 can be utilized to diagnose PPROM with 80.5% sensitivity and 100% specificity.

Conclusion Maternal serum AQP9 concentrations were significantly higher in PPROM patients than healthy pregnant women with an intact membrane. We suggest that AQP9 might be an essential biomarker of the inflammatory process and energy homeostasis in PPROM.
Ambulantes Operieren (AOP): Voller Katalog
Authors: Kohrs Jens
Published: May 2022

In einem mit großen Erwartungen verbundenen Gutachten empfiehlt das Berliner IGES-Institut insgesamt 2 476 medizinische Leistungen, die zusätzlich in den Katalog für ambulantes Operieren (AOP) aufgenommen werden sollten. Es geht um mehr als ein Viertel aller bisherigen vollstationären Leistungen.
Die neue Strategie der Charité 2030: Gesundheit neu denken
Authors: Gehr Sinje , Liebenau Andrea , Mörtel Andreas , Steinbrink Jens
Published: May 2022

Die vergangenen zwei Jahre haben verdeutlicht: Universitätskliniken müssen strategisch handlungsfähig bleiben, wenn die Rahmenbedingungen unsicher werden. Kurz vor der Coronapandemie hat die Charité einen Strategieprozess angestoßen. An dessen Ende steht nicht weniger als das Versprechen: „Wir denken Gesundheit neu“.
Covid-19 Netzwerk Universitätsmedizin: Wo der Kampf gegen Pandemien gewonnen wird
Authors: Reisinger Kathrin
Published: May 2022

Auf Initiative der Bundesregierung entstand zu Beginn der Corona-Pandemie das „Netzwerk Universitätsmedizin“. Das engere Zusammenwirken von Klinik und Forschung war hierzulande überfällig. Auch außerhalb von Covid-19 bleiben die Kooperationen für Patienten wertvoll. Wir stellen fünf Projekte des Netzwerkes genauer vor.
Going beyond the pandemic: ‘next generation eu’ and the politics of sub-regional coalitions
Authors: Fabbrini Sergio
Published: May 2022

The article aims to explain the 2020 approval of ‘Next Generation EU’, the program for helping the EU member states to go beyond the pandemic. The approval of NG-EU is interpreted in the context of a confrontation between three distinct interstate coalitions, coordinating a group of countries from the north (the Frugal coalition) against the core of continental countries (the Solidarity coalition) and then a group of countries from the east (the Sovereignty coalition) against the previous two coalitions allied together. Based on the discursive institutionalism’s approach, the article reconstructs the policy discourse shared by the members of each coalition, coherently utilized along the fault lines which conceptually structured the 2020 policy-making process. The policy coherence and the organizational consistency of the three coalition cores affected the EU policy-making process more than the inter-institutional relations between the Commission and national governments. The article concludes advancing arguments for interpreting the sub-regional segmentation of the EU.
Traversing of fast electrons in dense plasmas with dynamical screening
Authors: Zhang Yan-Ning , Zhao Yong-Tao , He Bin
Published: May 2022

The traversing of fast electrons in dense D and T plasmas is discussed by different models with dynamical screening by means of dielectric functions. The traversing process is caused by a series of binary collision. It is found that the screening model with a classical dielectric function and Debye screening model only work in hot plasmas. Even for warm dense plasmas, the screening model with quantum dielectric function is reliable, which is well reproduced by the model with quantum static dielectric function. The related reasons are explored thoroughly. This work is helpful to study the transport of electrons in fully ionized dense plasmas.
Development of a transient complex impedance measurement device used in quasi-isentropic compression experiments
Authors: Zhou Zhongyu , Gu Zhuowei , Tan Fuli , Zhao Jianheng , Sun Chengwei , Liu Cangli
Published: May 2022

A complex impedance measurement device with a short response time and high noise immunity is presented in this paper. The device based on a radio-frequency reflectometer was specially developed for electro-physical property investigations of materials in quasi-isentropic compression experiments. The maximum operating frequency of the device is up to 600 MHz for reducing intense low-frequency noises. Meanwhile, an off-line signal processing code was developed to improve the response time of the device to less than 10 ns. Using the device, the complex impedance and electrical conductivity of water compressed by an explosive-driven magnetic flux compression generator were measured, and an abrupt change in the complex impedance of water caused by a liquid–solid transition was directly observed under intense electromagnetic interference.
Experimental analysis of fluid–structure interaction between a blast wave and a sandwich add-on armor
Authors: Blanc L. , Lebaillif D. , Bufalo A.
Published: May 2022

In various situations, targets with different characteristic dimensions are being exposed to blast waves generated by high explosive detonation. One of the existing mitigation methods consists of protecting the target from the explosion with a sandwiched crushable core between a front plate and the target. The pressure generated by the explosion is converted into the planar displacement of the front plate, which compresses the crushable core, delaying the transmission of the load to the target. The influence of the crushable core on the transmitted load in the form of a plateau stress is well described in the literature contrary to its influence on the transferred momentum. In this paper, momentum transmission during the crushing of the core has been experimentally investigated, taking into account the fluid–structure interaction effect, the mechanical behavior of the core, and the pneumatic effects generated by the air trapped into its cells. It is shown that the beneficial effects of fluid–structure interactions are often counterbalanced by the mechanical behavior of the core and that analytical models from the literature are sufficient to describe the order of magnitude of the uniaxial crushing process.
Simultaneous measurement of a droplet’s curvature and contact angle using asymmetric deformation of its reflected laser beam
Authors: Miao Yang , Chen Jun , Li Qiliang , Chen Yinfei , Liu Haibin
Published: May 2022

The asymmetric deformation of a laser beam reflected from the surface of a droplet on a slide was observed. The degree of deformation of the beam profile in the incident plane is related to the droplet contact angle, and the degree of deformation perpendicular to the incident plane is related to the droplet curvature. A simple, non-contact, real-time technique to measure droplet wetting parameters was established. The contact angle and radius of curvature for different liquid droplets were measured, and measurement errors were in the sub-degree and sub-millimeter orders of magnitude, respectively. The values obtained for the contact angle using the reported measurement technique compared with those obtained using a traditional measurement technique with an imaging contact angle meter showed the reported technique to be reliable. The contact angle and radius of curvature for four blood samples were measured and compared with those obtained from blood samples using a routine test. For samples with white blood cells, hemoglobin, and hematocrit exceeding the standard, their wetting parameters regularly deviated from those of normal samples.
First graded metal pushered single shell capsule implosions on the National Ignition Facility
Authors: Dewald E. L. , MacLaren S. A. , Martinez D. A. , Pino J. E. , Tipton R. E. , Ho D. D.-M. , Young C. V. , Horwood C. , Khan S. F. , Hartouni E. P. , Rubery M. S. , Millot M. , Vazsonyi A. R. , Vonhof S. , Mellos G. , Johnson S. , Smalyuk V. A. , Graziani F. , Monzon E. R. , Xu H. W. , Huang H. , Bae J. , Kong C. W. , Rice N. , Wang Y. M. , Volegov P. , Freeman M. S. , Wilde C.
Published: May 2022

Graded metal pushered single shell (PSS) capsules are predicted to be a viable alternative to low-Z capsule indirect drive inertial confinement fusion (ICF) implosions for achieving high fusion yields [MacLaren et al., Phys. Plasmas 28, 122710 (2021)]. The first experiments with Be/Cr-graded metal PSS capsules indicate that the implementation of the principle design feature, the graded density inner metal layer, has succeeded in producing a stable implosion with performance in agreement with predictions. With 50% Cr concentration in the pusher, PSS capsules have greater than ∼2× higher shell densities during stagnation for enhanced core confinement and radiation trapping at ∼35% lower shell implosion velocities than low-Z capsules. High-energy >30 keV inflight shell radiography recorded 215 km/s implosion velocities and show that implosion Legendre mode P2 asymmetry can be tuned via inner-to-outer beam wavelength separation, similar to other implosions. Shell radiographs and neutron core images show similar P2 asymmetry, suggesting no symmetry swings between peak implosion velocity and stagnation times. Despite the modest implosion velocities, gas-filled deuterium–tritium capsule implosions generate 1015 neutron yields at relatively modest core ion temperatures of 2.75 keV, indicating that in spite of the high-density inner layer, the implosions have been stabilized by the design density gradient. When compared with hydrodynamic simulations, the measured yield-over-simulated is 35% due to fuel–pusher mix and other perturbations such as the capsule fill tube. Simple analytical scalings of hot spot pressure and neutron yield show that PSS implosions reach similar performance at lower implosion velocities and higher shell densities to low-Z ICF capsules.
Model of pulsar pair cascades in non-uniform electric fields: Growth rate, density profile, and screening time
Authors: Cruz F. , Grismayer T. , Iteanu S. , Tortone P. , Silva L. O.
Published: May 2022

Time-dependent cascades of electron–positron pairs are thought to be the main source of plasma in pulsar magnetospheres and a primary ingredient to explain the nature of pulsar radio emission, a long-standing open problem in high-energy astrophysics. During these cascades—positive feedback loops of gamma-ray photon emission via curvature radiation by TeV electrons and positrons and pair production—the plasma self-consistently develops inductive waves that couple to electromagnetic modes capable of escaping the pulsar dense plasma. In this work, we present an analytical description of pair cascades relevant in pulsars, including their onset, exponential growth, and saturation stages. We study this problem in the case of a background linear electric field, relevant in pulsar polar caps, and using an heuristic model of the pair production process. The analytical results are confirmed with particle-in-cell simulations performed with the OSIRIS code that include heuristic pair production.
Intramolecular vibrational energy redistribution in nucleobases: Excitation of NH stretching vibrations in adenine–uracil + H2O
Authors: Ree J. , Kim Y. H. , Shin H. K.
Published: May 2022

Redistribution of vibrational energy in the adenine–uracil base pair is studied when the base pair undergoes an intermolecular interaction with an overtone-bending vibration excited H2O(2νbend) molecule. Energy transfer is calculated using the structural information obtained from density functional theory in the solution of the equations of motion. Intermolecular vibrational energy transfer (VET) from H2O(2νbend) to the uracil–NH stretching mode is efficient and rapidly followed by intramolecular vibrational energy redistribution (IVR) resulting from coupling between vibrational modes. An important pathway is IVR carrying energy to the NH-stretching mode of the adenine moiety in a subpicosecond scale, the energy build-up being sigmoidal, when H2O interacts with the uracil–NH bond. The majority of intermolecular hydrogen bonds between the base pair and H2O are weakened but unbroken during the ultrafast energy redistribution period. Lifetimes of intermolecular HB are on the order of 0.5 ps. The efficiency of IVR in the base pair is due to near-resonance between coupled CC and CN vibrations. The resonance also exists between the frequencies of H2O bend and NH stretch, thus facilitating VET. When H2O interacts with the NH bond at the adenine end of the base pair, energy flow in the reverse direction to the uracil–NH stretch is negligible, the unidirectionality discussed in terms of the effects of uracil CH stretches. The energy distributed in the CH bonds is found to be significant. The IVR process is found to be nearly temperature independent between 200 and 400 K.
Nuclear quantum effects on the dynamics and glass behavior of a monatomic liquid with two liquid states
Authors: Eltareb Ali , Lopez Gustavo E. , Giovambattista Nicolas
Published: May 2022

We perform path integral molecular dynamics (PIMD) simulations of a monatomic liquid that exhibits a liquid–liquid phase transition and liquid–liquid critical point. PIMD simulations are performed using different values of Planck’s constant h, allowing us to study the behavior of the liquid as nuclear quantum effects (NQE, i.e., atoms delocalization) are introduced, from the classical liquid (h = 0) to increasingly quantum liquids (h > 0). By combining the PIMD simulations with the ring-polymer molecular dynamics method, we also explore the dynamics of the classical and quantum liquids. We find that (i) the glass transition temperature of the low-density liquid (LDL) is anomalous, i.e., TgLDL(P) decreases upon compression. Instead, (ii) the glass transition temperature of the high-density liquid (HDL) is normal, i.e., TgHDL(P) increases upon compression. (iii) NQE shift both TgLDL(P) and TgHDL(P) toward lower temperatures, but NQE are more pronounced on HDL. We also study the glass behavior of the ring-polymer systems associated with the quantum liquids studied (via the path-integral formulation of statistical mechanics). There are two glass states in all the systems studied, low-density amorphous ice (LDA) and high-density amorphous ice (HDA), which are the glass counterparts of LDL and HDL. In all cases, the pressure-induced LDA–HDA transformation is sharp, reminiscent of a first-order phase transition. In the low-quantum regime, the LDA–HDA transformation is reversible, with identical LDA forms before compression and after decompression. However, in the high-quantum regime, the atoms become more delocalized in the final LDA than in the initial LDA, raising questions on the reversibility of the LDA–HDA transformation.
Molecular mechanisms of light harvesting in the minor antenna CP29 in near-native membrane lipidic environment
Authors: Sardar Samim , Caferri Roberto , Camargo Franco V. A. , Pamos Serrano Javier , Ghezzi Alberto , Capaldi Stefano , Dall’Osto Luca , Bassi Roberto , D’Andrea Cosimo , Cerullo Giulio
Published: May 2022

CP29, a chlorophyll a/b-xanthophyll binding protein, bridges energy transfer between the major LHCII antenna complexes and photosystem II reaction centers. It hosts one of the two identified quenching sites, making it crucial for regulated photoprotection mechanisms. Until now, the photophysics of CP29 has been studied on the purified protein in detergent solutions since spectrally overlapping signals affect in vivo measurements. However, the protein in detergent assumes non-native conformations compared to its physiological state in the thylakoid membrane. Here, we report a detailed photophysical study on CP29 inserted in discoidal lipid bilayers, known as nanodiscs, which mimic the native membrane environment. Using picosecond time-resolved fluorescence and femtosecond transient absorption (TA), we observed shortening of the Chl fluorescence lifetime with a decrease of the carotenoid triplet formation yield for CP29 in nanodiscs as compared to the protein in detergent. Global analysis of TA data suggests a 1Chl* quenching mechanism dependent on excitation energy transfer to a carotenoid dark state, likely the proposed S*, which is believed to be formed due to a carotenoid conformational change affecting the S1 state. We suggest that the accessibility of the S* state in different local environments plays a key role in determining the quenching of Chl excited states. In vivo, non-photochemical quenching is activated by de-epoxidation of violaxanthin into zeaxanthin. CP29-zeaxanthin in nanodiscs further shortens the Chl lifetime, which underlines the critical role of zeaxanthin in modulating photoprotection activity.
Bifacial omnidirectional and band-tunable light absorption in free-standing core–shell resonators
Authors: Zhang Hao , Liu Fengjiang , Blaikie Richard J. , Ding Boyang , Qiu Min
Published: May 2022

Effective optical absorption is highly desirable for numerous applications in energy harvesting and optoelectronics. Bifacial absorbers can significantly enhance light absorption by capturing albedo light from the environment. Here, we experimentally demonstrate that free-standing silica-silver core–shell nano-resonator arrays allow bifacial and omnidirectional optical absorption across the visible spectrum. Specifically, resonator arrays can highly absorb light (>80%) with all polarizations from a directional range (−40° to 40°) on both front and rear sides of a surface. Numerical simulations reveal that such bifacial and omnidirectional light absorption results from hybridized excitation of surface plasmons and whispering gallery modes in a symmetrical configuration. The absorption band can be flexibly adjusted by changing the silica core size. In addition, the absorbed optical energy quickly decays as the excitation of plasmonic hot electrons as observed using transient absorption spectroscopy. Our work provides a bifacial absorber for many optoelectronic applications in photodetection, photovoltaics, and photocatalysis.
Modal analysis of the propeller wake under the heavy loading condition
Authors: Wang Lianzhou , Liu Xinyu , Wu Tiecheng
Published: May 2022

Knowledge of the dynamics of propeller wakes is fundamental to design and optimize the next-generation propellers. This work aims at investigating the wake instability of a propeller operating under the heavy loading condition. Modal decomposition techniques are used to analyze the evolution characteristics of the propeller wake achieved by previous numerical simulations using different turbulence models [Wang et al., “Numerical simulation of the wake instabilities of a propeller,” Phys. Fluids 33, 125125 (2021)]. Modal analysis is performed on snapshots extracted from improved delay-detached eddy simulations and large eddy simulations of the propeller wake topologies under the high loading condition. In particular, proper orthogonal decomposition and dynamic mode decomposition are employed to identify the modes that play dominant roles in the destabilization physics of the propeller wake. The present study further extends knowledge of propeller wake instability inception mechanisms under heavy loading conditions.
On the estimation of bulk viscosity of dilute nitrogen gas using equilibrium molecular dynamics approach
Authors: Sharma Bhanuday , Kumar Rakesh , Gupta Prateek , Pareek Savitha , Singh Ashish
Published: May 2022

In this work, we present a study for the estimation of bulk viscosity using the equilibrium molecular dynamics-based Green–Kubo method. We have performed a parametric study to find optimal hyper-parameters to estimate bulk viscosity using the Green–Kubo method. Although similar studies exist for shear viscosity, none has been reported so far specifically for bulk viscosity. The expected uncertainty in bulk viscosity for a given length and number of molecular dynamics trajectories used in statistical averaging is determined. The effect of system size, temperature, and pressure on bulk viscosity has also been studied. The study reveals that the decay of autocorrelation function for bulk viscosity is slower than that for shear viscosity and hence requires a longer correlation length. A novel observation has been made that the autocorrelation length required for convergence in the Green–Kubo method for both shear and bulk viscosity of dilute nitrogen gas is of the same mean collision time length units irrespective of simulation pressure. However, when the temperature is varied, the required autocorrelation length remains unaffected for shear viscosity but increases slightly with temperature for bulk viscosity. The results obtained from the Green–Kubo method are compared with experimental and numerical results from the literature with special emphasis on their comparison with the results from the nonequilibrium molecular dynamics-based continuous expansion/compression method. Although the primary focus and novelty of this work are the discussion on bulk viscosity, a similar discussion on shear viscosity has also been added.
580-nm-thick vertical-structure light-emitting diode for visible light communication
Authors: Xie Mingyuan , Hu Fangchen , Ma Chicheng , Jiang Yan , Shi Zheng , Gao Xumin , Jia Bolun , Yuan Jialei , Zhu Hongbo , Chi Nan , Wang Yongjin
Published: May 2022

Visible light communication (VLC) is a key technology for 6G. Here, we propose, fabricate, and characterize a vertical-structure light-emitting diode (VSLED) to manage the dilemma of both power and speed for VLCs. Ultrathin VSLED architecture offers the unique features of decreasing the RC time constant for increasing modulation bandwidth and reducing confined optical modes inside the diode for enhancing light extraction. A 580-nm-thick VSLED with a dominant emission wavelength of 427.8 nm is implemented on a 2-in. metal-based bonded III-nitride-on-silicon wafer. Based on a bit-loading discrete multitone modulation scheme, we establish a visible light communication system using 1 × 1 mm2 VSLED, which can achieve a data transmission rate of 608 Mbps at a baud rate of 200 MBaud.
Stereoinversion of tetrahedral p-block element hydrides
Authors: Sigmund Lukas M. , Ehlert Christopher , Gryn’ova Ganna , Greb Lutz
Published: May 2022

The potential energy surfaces of 15 tetrahedral p-block element hydrides were screened on the multireference level. It was addressed whether stereoinversion competes against other reactions, such as reductive H2-elimination or hydride loss, and if so, along which pathway the stereomutation occurs. Importantly, stereoinversion transition structures for the ammonium cation (C4v) and the tetrahydridoborate anion (Cs) were identified for the first time. Revisiting methane’s Cs symmetric inversion transition structure with the mHEAT+ protocol revealed an activation enthalpy for stereoinversion, in contrast to all earlier studies, which is 5 kJ mol−1 below the C–H bond dissociation enthalpy. Square planar structures were identified lowest in energy only for the inversion of AlH4−, but a novel stepwise Cs-inversion was discovered for SiH4 or PH4+. Overall, the present contribution delineates essentials of the potential energy surfaces of p-block element hydrides, while structure–energy relations offer design principles for the synthetically emerging field of structurally constrained compounds.
Biased-angle effect on diffusion dynamics and phase separation in anisotropic active particle system
Authors: Lei Ting , Yan Ran , Zhao Nanrong
Published: May 2022

A deep understanding for collective behavior in an active matter system with complex interactions has far-reaching impact in biology. In the present work, we adopt Langevin dynamics simulations to investigate diffusion dynamics and phase separation in an anisotropic active particle system with a tunable biased angle α defined as the deviation between the active force direction and anisotropic orientation. Our results demonstrate that the biased angle can induce super-rotational diffusion dynamics characterized by a power-law relationship between the mean square angle displacement (MSAD) and the time interval Δt in the form of MSAD ∼ Δtβ with β > 1 and also result in non-trivial phase separation kinetics. As activity is dominant, nucleation time shows a non-monotonic dependence on the biased angle. Moreover, there arises a distinct transition of phase separation, from spinodal decomposition without apparent nucleation time to binodal decomposition with prominent nucleation delay. A significant inhibition effect occurs at right and obtuse angles, where the remarkable super-rotational diffusion prevents particle aggregation, leading to a slow nucleation process. As active force is competitive to anisotropic interactions, the system is almost homogeneous, while, intriguingly, we observe a re-entrant phase separation as a small acute angle is introduced. The prominent super-rotational diffusion under small angles provides an optimum condition for particle adsorption and cluster growth and, thus, accounts for the re-entrance of phase separation. A consistent scenario for the physical mechanism of our observations is achieved by properly considering the modulation of the biased angle on the interplay between activity and anisotropic interactions.
A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions
Authors: Helmich-Paris Benjamin
Published: May 2022

In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robust convergence is achieved through step restrictions using a trust-region augmented Hessian (TRAH) algorithm. To avoid numerical instabilities, an exponential parameterization of variational configuration parameters is employed, which works with a nonredundant orthogonal complement basis. This is a common approach for SS-CASSCF and is extended to SA-CASSCF wave functions in this work. Our implementation is integral direct and based on intermediates that are formulated in either the sparse atomic-orbital or small active molecular-orbital basis. Thus, it benefits from a combination with efficient integral decomposition techniques, such as the resolution-of-the-identity or the chain-of-spheres for exchange approximations. This facilitates calculations on large molecules, such as a Ni(II) complex with 231 atoms and 5154 basis functions. The runtime performance of TRAH-CASSCF is competitive with the other state-of-the-art implementations of approximate and full second-order algorithms. In comparison with a sophisticated first-order converger, TRAH-CASSCF calculations usually take more iterations to reach convergence and, thus, have longer runtimes. However, TRAH-CASSCF calculations still converge reliably to a true minimum even if the first-order algorithm fails.