bluuebunny/crossref_metadata_2025 huggingface dataset:
Crosslinking of a polycaprolactone/tourmaline scaffold by sodium stearate with improved mechanical strength and bioactivity
Authors: Li Dongying , Du Haocheng , Guo Wenmin , Chen Meigui , Guo Xiaoping , Li Pin , Zhou Yanrong , Chen Peng , Li Mengqi , Xu Yong
Published: August 2023

The carboxyl group at one end of sodium stearate enhances interfacial adsorption by interacting with the hydroxyl group on the TM surface and improves the dispersion of TM. The composite scaffold is manufactured through selective laser sintering.
Exploration of the potential energy surface in mixed Zintl clusters applying an automatic Johnson polyhedra generator: the case of arachno E6M24− (E = Si, Ge, Sn; M = Sb, Bi)
Authors: Báez-Grez Rodrigo , Inostroza Diego , Vásquez-Espinal Alejandro , Islas Rafael , Pino-Rios Ricardo
Published: August 2023

A new algorithm is introduced, Automatic Johnson Cluster Generator (AJCG), which allows the systematic exploration of three-dimensional compounds such as boranes or Zintl clusters and their structural derivatives with two or more different atoms.
Heavy alloy based on tungsten and bismuth: fabrication, crystal structure, morphology, and shielding efficiency against gamma-radiation
Authors: Tishkevich Daria I. , Rotkovich Anastasia A. , German Stepan A. , Zhaludkevich Aliaksandr L. , Vershinina Tatiana N. , Bondaruk Anastasia A. , Razanau Ihar U. , Dong Mengge , Sayyed M. I. , Leonchik Sergey V. , Zubar Tatiana , Silibin Maxim V. , Trukhanov Sergei V. , Trukhanov Alex V.
Published: August 2023

For the first time shields based on W–Bi2O3 composites against gamma-rays were sintered via the hot isostatic pressing. The calculation results showed that the composites better than Pb and Bi, which makes them promising for shielding application.
Correction: 2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases
Authors: Rossi Maria-Agustina , Martinez Veronica , Hinchliffe Philip , Mojica Maria F. , Castillo Valerie , Moreno Diego M. , Smith Ryan , Spellberg Brad , Drusano George L. , Banchio Claudia , Bonomo Robert A. , Spencer James , Vila Alejandro J. , Mahler Graciela
Published: August 2023

Correction for ‘2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases’ by Maria-Agustina Rossi et al., Chem. Sci., 2021, 12, 2898–2908, https://doi.org/10.1039/D0SC05172A.
Overcoming residual carbon-induced recombination in water-oxidation catalysis: combining a superior catalyst with low-carbon-content atomic layer deposition of SnO2 for improved catalysis
Authors: Jewell Carly F. , Subramanian Ashwanth , Lee Won-Il , Nam Chang-Yong , Finke Richard G.
Published: August 2023

Two routes, as well as their combination, are examined for overcoming recombination in a dye-sensitized photoelectrochemical cell for water oxidation catalysis.
Structural and defect modulations of co-precipitation synthesized high-entropy Prussian blue analogue nanocubes via Cu/Zn co-doping for enhanced electrochemical performance
Authors: Nguyen Van Thanh , Sari Fitri Nur Indah , Saputro Brahmanu Wisnu , Ting Jyh-Ming
Published: August 2023

High entropy PBA is demonstrated for use as a supercapacitor electrode and an OER catalyst. Cu and Zn in the PBA tune the particle size, hexacyanoferrate vacancy content, specific surface area, electrical conductivity, and electronic structure.
Wood-inspired polypyrrole/cellulose aerogels with vertically aligned channels prepared by facile freeze-casting for efficient interfacial solar evaporation
Authors: Ren Yuxuan , Zhou Rufan , Dong Tao G. , Lu Qingye
Published: August 2023

A wood-inspired PPy/CA composite with vertically aligned channels was fabricated as a high-performance solar evaporator. The composite could decrease the energy demand for water evaporation and exhibited good stability in saline water.
Polymer–nucleobase composites for chemotherapy drug capture
Authors: Su Gillian A. , Wadsworth Ophelia J. , Muller H. Suzanne , Archer William R. , Hetts Steven W. , Schulz Michael D.
Published: August 2023

Intravenous chemotherapy is standard treatment for many cancers but also produces off-target toxicity. We developed polymer–nucleobase composites that can capture chemotherapy drugs, potentially enabling endovascular devices to reduce side effects.
Glutathione-sensitive mesoporous nanoparticles loaded with cinnamaldehyde for chemodynamic and immunological therapy of cancer
Authors: Zhu Lichong , Li Wenyue , Liu Chuang , Yue Saisai , Qiao Yuanyuan , Cui Yingying , Cheng Junwei , Zhang Ming , Zhang Peisen , Zhang Beibei , Hou Yi
Published: August 2023

We proposed a GSH-responsive mesoporous organosilica nanoparticles-based nanomedicine that can target tumor mitochondria. The nanomedicine can induce apoptosis and immunogenic death of tumor cells, realizing the chemodynamic and immunological therapy of cancer.
Construction of an electrochemical–fluorescent dual-mode sensor with a dual-mode signal AgNC probe synthesized from cytosine-rich DNA for OTA detection
Authors: Suo Zhiguang , Liu Jiahui , Feng Beibei , Liu Yong , Jin Huali , Wei Min
Published: August 2023

An electrochemical–fluorescent bimodal sensor was successfully constructed by using a DNA–AgNCs signal tag with both electrochemical and fluorescent signals combined with a magnetic separation strategy.
Experimentally validated machine learning predictions of ultralow thermal conductivity for SnSe materials
Authors: Barua N. K. , Golabek A. , Oliynyk A. O. , Kleinke H.
Published: August 2023

Machine-learning (ML) models are used to predict optimal thermoelectric properties for efficient thermoelectric devices.
Broadband paper-photodetectors for visible & UV light detection
Authors: Kim Wonjae , Choi Minho , Choi Jaewu
Published: August 2023

The simultaneously measured photovoltage response (a) and the temperature response (b).
High-performance ambipolar field-effect transistors with a Ph-BTBT-10/PMMA/ZnO structure
Authors: Ji Xiangyu , Zheng Jiayuan , Lin Tianci , Liu Lingyi , Wei Huili , Chen Chang , Xiong Juan , Wang Xianbao , Li Jinhua , Yan Feng
Published: August 2023

Ambipolar FETs were designed and fabricated based on the Ph-BTBT-10/PMMA/ZnO structure by a solution process.
The effect of bridging groups on the charge transport properties of benzothiophene-substituted anthracenes
Authors: Shi Xiaosong , Sun Yanan , Liu Jie , Dong Yicai , Shi Yanjun , Yi Yuanping , Jiang Lang
Published: August 2023

The effect of bridging groups on charge transport is studied. 5-BTVA shows high mobility, low trap density, and low activation energy.
MiR-21 attenuates FAS-mediated cardiomyocyte apoptosis by regulating HIPK3 expression
Authors: Wang Xinyu , Zhang Tingting , Zhai Jianlong , Wang Zhongli , Wang Yan , He Lili , Ma Sai , Xing Hanying , Guo Yifang
Published: August 2023

MicroRNA-21 (miR-21) plays an anti-apoptotic role following ischemia–reperfusion (I/R) injury (IRI) in vivo; however, its underlying mechanism remains unclear. The present study explored the effects of miR-21 and homeodomain interacting protein kinase 3 (HIPK3) on cardiomyocyte apoptosis induced by hypoxia/reoxygenation (H/R) in vitro. To this end, the rat cardiomyocyte H9C2 cell line was exposed to H/R and the roles of miR-21 and HIPK3 in regulating cell viability and apoptosis were evaluated by cell counting kit-8 assay, terminal-deoxynucleotidyl-transferase-mediated dUTP nick end labeling, and flow cytometry. Immunofluorescence and Western blotting were performed to detect the expression/phosphorylation of apoptosis-related proteins. miR-21 expression was measured with quantitative real-time polymerase chain reaction. The putative interaction between miR-21 and HIPK3 was evaluated using the luciferase reporter assay. Our results showed that (i) miR-21 overexpression or HIPK3 down-regulation significantly attenuated H9C2 cells apoptosis after H/R, (ii) suppression of miR-21 expression promoted apoptosis, (iii) miR-21 overexpression inhibited HIPK3 expression, (iv) HIPK3 was the direct and main target of miR-21, (v) miR-21/HIPK3 formed part of a reciprocal, negative feedback loop, and (vi) HIPK3 down-regulation decreased FAS-mediated apoptosis by inhibiting the phosphorylation of FADD, which subsequently inhibited the expression of BAX and cleaved caspase-3 and increased the expression of BCL2. Our study indicates that miR-21 attenuates FAS-mediated cardiomyocyte apoptosis by regulating HIPK3 expression, which could eventually have important clinical implications for patients with acute myocardial infarction.
Trend analysis of traffic management based on literature data mining and graph analysis tools
Authors: Ding Xiaoe , Liu Wenke , Wang Chengcheng , Kong Delan , Tang Wei , Xu Run , Zhang Changyong
Published: August 2023

Studites on traffic management is crucial for the development of intelligent transportation systems and smart cities. However, identifying the development stages of traffic management field based on bibliometric analysis is still lacking. In this study, CiteSpace and VOSviewer software are used to explore “traffic management” field by summarizing development process and predicting future research trend. A total of 3,028 relevant documents over the past 40 years were collected from Web of Science. Results show that (1) studies on traffic management were mainly published by researchers from USA (30.55%), China (20.90%), and some European countries; (2) the key traffic management research contents can be classified into four categories, that is, background requirements, traffic problems, method models, and control strategies; (3) the evolution process can be divided into four stages, that is, budding stage (1990–1994), development stage (1995–2003), calm stage (2004–2010), and maturation stage (2011–); (4) machine learning, deep learning and other intelligent algorithms have played more important roles in recent years, and connected vehicle management is also a potential development trend. Results suggest that cooperative vehicle‐infrastructure systems or machine learning‐based studies might be the hotspots on traffic management studies.
Closing the loop for AI-ready radiology
Authors: Fuchs Moritz , Gonzalez Camila , Frisch Yannik , Hahn Paul , Matthies Philipp , Gruening Maximilian , Pinto dos Santos Daniel , Dratsch Thomas , Kim Moon , Nensa Felix , Trenz Manuel , Mukhopadhyay Anirban
Published: August 2023

Background In recent years, AI has made significant advancements in medical diagnosis and prognosis. However, the incorporation of AI into clinical practice is still challenging and under-appreciated. We aim to demonstrate a possible vertical integration approach to close the loop for AI-ready radiology.

Method This study highlights the importance of two-way communication for AI-assisted radiology. As a key part of the methodology, it demonstrates the integration of AI systems into clinical practice with structured reports and AI visualization, giving more insight into the AI system. By integrating cooperative lifelong learning into the AI system, we ensure the long-term effectiveness of the AI system, while keeping the radiologist in the loop. 

Results We demonstrate the use of lifelong learning for AI systems by incorporating AI visualization and structured reports. We evaluate Memory Aware-Synapses and Rehearsal approach and find that both approaches work in practice. Furthermore, we see the advantage of lifelong learning algorithms that do not require the storing or maintaining of samples from previous datasets.

Conclusion In conclusion, incorporating AI into the clinical routine of radiology requires a two-way communication approach and seamless integration of the AI system, which we achieve with structured reports and visualization of the insight gained by the model. Closing the loop for radiology leads to successful integration, enabling lifelong learning for the AI system, which is crucial for sustainable long-term performance.

Key Points:
Social networks, disinformation and diplomacy: a dynamic model for a current problem
Authors: Guzmán Rincón Alfredo , Barragán Moreno Sandra , Rodríguez-Canovas Belén , Carrillo Barbosa Ruby Lorena , Africano Franco David Ricardo
Published: August 2023

The potential of social networks for the circulation of disinformation as a strategy of diplomacy has been of great interest to the academic community, but the way in which it is propagated and modelled is still in its beginnings. This article aimed to simulate the propagation of disinformation in social networks derived from the diplomacy strategy, based on the elements of the system. The main research question that was opened up was how do the elements of disinformation derived from the social media diplomacy strategy interact to affect a susceptible population? For the design of the simulation model, system dynamics was used as the main technique in the re-search methodology in conjunction with statistical analysis. Five computational simulations were run for the adoption methods of susceptible and uninformed population, misinformation techniques and echo chamber. The model developed found that the diplomacy disinformation agent is able to spread its message efficiently through the bot outreach mechanism and only a part of the susceptible population unsubscribes to the disinformation agent’s account. Significant differences were identified in the absence of paid outreach, bots and trolls in the propagation of information, and in the variation in the timing of disinformation propagation. Consequently, the developed model allows the understanding of the problem of disinformation as a strategy of diplomacy from international rather than local dynamics, as well as the effects of the use of each element in the system.
In-plasma analysis of plasma–surface interactions
Authors: Vinchon P. , Asadollahi S. , Coté C. , Marcet S. , Atallah S. , Dessureault E. , Chicoine M. , Sarkissian A. , Leonelli R. , Roorda S. , Schiettekatte F. , Stafford L.
Published: August 2023

During deposition, modification, and etching of thin films and nanomaterials in reactive plasmas, many active species can interact with the sample simultaneously. This includes reactive neutrals formed by fragmentation of the feed gas, positive ions, and electrons generated by electron-impact ionization of the feed gas and fragments, excited states (in particular, long-lived metastable species), and photons produced by spontaneous de-excitation of excited atoms and molecules. Notably, some of these species can be transiently present during the different phases of plasma processing, such as etching of thin layer deposition. To monitor plasma–surface interactions during materials processing, a new system combining beams of neutral atoms, positive ions, UV photons, and a magnetron plasma source has been developed. This system is equipped with a unique ensemble of in-plasma surface characterization tools, including (1) a Rutherford Backscattering Spectrometer (RBS), (2) an Elastic Recoil Detector (ERD), and (3) a Raman spectroscopy system. RBS and ERD analyses are carried out using a differentially pumped 1.7 MV ion beam line Tandetron accelerator generating a beam at grazing incidence. The ERD system is equipped with an absorber and is specifically used to detect H initially bonded to the surface; higher resolution of surface H is also available through nuclear reaction analysis. In parallel, an optical port facing the substrate is used to perform Raman spectroscopy analysis of the samples during plasma processing. This system enables fast monitoring of a few Raman peaks over nine points scattered on a 1.6 × 1.6 mm2 surface without interference from the inherent light emitted by the plasma. Coupled to the various plasma and beam sources, the unique set of in-plasma surface characterization tools detailed in this study can provide unique time-resolved information on the modification induced by plasma. By using the ion beam analysis capability, the atomic concentrations of various elements in the near-surface (e.g., stoichiometry and impurity content) can be monitored in real-time during plasma deposition or etching. On the other hand, the evolution of Raman peaks as a function of plasma processing time can contribute to a better understanding of the role of low-energy ions in defect generation in irradiation-sensitive materials, such as monolayer graphene.
Laser-driven ramp-compression experiments on the national ignition facility
Authors: Smith Raymond F. , Volz Travis J. , Celliers Peter M. , Braun David G. , Swift Damian C. , Gorman Martin G. , Briggs Richard , Fernandez-Pañella Amalia , Kirsch Leo E. , Marshall Michelle C. , McNaney James M. , Eggert Jon H. , Fratanduono Dayne E. , Ali Suzanne J.
Published: August 2023

This report details the analyses and related uncertainties in measuring longitudinal-stress–density paths in indirect laser-driven ramp equation-of-state (EOS) experiments [Smith et al., Nat. Astron. 2(6), 452–458 (2018); Smith et al., Nature 511(7509), 330–333 (2014); Fratanduono et al., Science 372(6546), 1063–1068 (2021); and Fratanduono et al., Phys. Rev. Lett. 124(1), 015701 (2020)]. Experiments were conducted at the National Ignition Facility (NIF) located at the Lawrence Livermore National Laboratory. The NIF can deliver up to 2 MJ of laser energy over 30 ns and provide the necessary laser power and control to ramp compress materials to TPa pressures (1 TPa = 10 × 106 atmospheres). These data provide low-temperature solid-state EOS data relevant to the extreme conditions found in the deep interiors of giant planets. In these experiments, multi-stepped samples with thicknesses in the range of 40–120 µm experience an initial shock compression followed by a time-dependent ramp compression to peak pressure. Interface velocity measurements from each thickness combine to place a constraint on the Lagrangian sound speed as a function of particle velocity, which in turn allows for the determination of a continuous stress–density path to high levels of compressibility. In this report, we present a detailed description of the experimental techniques and measurement uncertainties and describe how these uncertainties combine to place a final uncertainty in both stress and density. We address the effects of time-dependent deformation and the sensitivity of ramp EOS techniques to the onset of phase transformations.
Optimizing molecular potential models by imposing kinetic constraints with path reweighting
Authors: Bolhuis Peter G. , Brotzakis Z. Faidon , Keller Bettina G.
Published: August 2023

Empirical force fields employed in molecular dynamics simulations of complex systems are often optimized to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the interconversion rates between metastable states in such systems is hardly ever incorporated in a force field due to a lack of an efficient approach. Here, we introduce such a framework based on the relationship between dynamical observables, such as rate constants, and the underlying molecular model parameters using the statistical mechanics of trajectories. Given a prior ensemble of molecular dynamics trajectories produced with imperfect force field parameters, the approach allows for the optimal adaption of these parameters such that the imposed constraint of equally predicted and experimental rate constant is obeyed. To do so, the method combines the continuum path ensemble maximum caliber approach with path reweighting methods for stochastic dynamics. When multiple solutions are found, the method selects automatically the combination that corresponds to the smallest perturbation of the entire path ensemble, as required by the maximum entropy principle. To show the validity of the approach, we illustrate the method on simple test systems undergoing rare event dynamics. Next to simple 2D potentials, we explore particle models representing molecular isomerization reactions and protein–ligand unbinding. Besides optimal interaction parameters, the methodology gives physical insights into what parts of the model are most sensitive to the kinetics. We discuss the generality and broad implications of the methodology.
Understanding ovonic threshold switching of GeSe chalcogenide materials using electrical methodologies for extracting density of states
Authors: Kim Donguk , Yang Tae Jun , Choi Woo Sik , Lee Hee Jun , Jang Jun Tae , Hong Eunryeong , Yang Woo Young , Choi Minwoo , Yang Ki Yeon , Lee Chang Seung , Woo Jiyong , Kim Dae Hwan
Published: August 2023

As trap-related conduction is crucial in achieving ovonic threshold switching characteristics, identifying the distribution of traps in the chalcogenide matrix is essential. Herein, the density of states (DOS) near the valence band maximum level (EV) and conduction band minimum level (EC) of GeSe layers extracted using various electrical methodologies were analyzed. When electrons in the GeSe layer participate in activation under light injection, the DOS distribution at EV can be calculated. On the other hand, capacitance measurement with respect to frequencies allows the identification of the lowest energy levels of EC containing electrons that can respond to the provided AC signals. When an As dopant is introduced into the GeSe layer, the unified DOS distribution indicates a decrease in the Se element concentration owing to the over-coordinated Ge state. Therefore, increased DOS at EC is observed, which is in good agreement with the ab initio explanation. Additional simulations were performed considering plausible scenarios in which the variation in DOS profile depends on the parameters of the transport mechanism. These results reveal the ways in which threshold switching can be controlled and facilitate the understanding of electrically achieved behavior.
Switching mechanisms of CMOS-compatible ECRAM transistors—Electrolyte charging and ion plating
Authors: Tessler Nir , Kim Nayeon , Kang Heebum , Woo Jiyong
Published: August 2023

To elucidate the internal chemical physics of measured CMOS-compatible electrochemical random-access memory (ECRAM) devices, we constructed a 2D semiconductor device simulation, including ions and electrochemical reactions, and used it to fit measured devices. We present the results of a device simulation model that includes Cu+ ions’ diffusion and the charge transfer reaction between the WOx conduction band electron and Cu+ (i.e., “Cu plating”). Reproducing the linear response of ECRAM devices, the effect of charging HfOx by the Cu+ ions is sufficient, and WOx is not being doped by the Cu+ ions. While potentiation is supported by the formation of an electron channel, an efficient depression requires the formation of high positive charge density at the channel material. At higher Cu+ flux, Cu+ reaches and penetrates the WOx layer. While this effect enhances the potentiation response, it also initiates the “plating” reactions. Including this reaction is essential to reproducing the data of devices exhibiting sub-linear responses. We suggest that electron trapping by ions (i.e., plating) would constitute a long-term degradation process even for H+ based devices.
Soft x-ray photoelectron momentum microscope for multimodal valence band stereography
Authors: Matsui Fumihiko , Hagiwara Kenta , Nakamura Eiken , Yano Takayuki , Matsuda Hiroyuki , Okano Yasuaki , Kera Satoshi , Hashimoto Eri , Koh Shinji , Ueno Keiji , Kobayashi Takahiro , Iwamoto Emi , Sakamoto Kazuyuki , Tanaka Shin-ichiro , Suga Shigemasa
Published: August 2023

The photoelectron momentum microscope (PMM) in operation at BL6U, an undulator-based soft x-ray beamline at the UVSOR Synchrotron Facility, offers a new approach for μm-scale momentum-resolved photoelectron spectroscopy (MRPES). A key feature of the PMM is that it can very effectively reduce radiation-induced damage by directly projecting a single photoelectron constant energy contour in reciprocal space with a radius of a few Å−1 or real space with a radius of a few 100 μm onto a two-dimensional detector. This approach was applied to three-dimensional valence band structure E(k) and E(r) measurements (“stereography”) as functions of photon energy (hν), its polarization (e), detection position (r), and temperature (T). In this study, we described some examples of possible measurement techniques using a soft x-ray PMM. We successfully applied this stereography technique to μm-scale MRPES to selectively visualize the single-domain band structure of twinned face-centered-cubic Ir thin films grown on Al2O3(0001) substrates. The photon energy dependence of the photoelectron intensity on the Au(111) surface state was measured in detail within the bulk Fermi surface. By changing the temperature of 1T-TaS2, we clarified the variations in the valence band dispersion associated with chiral charge-density-wave phase transitions. Finally, PMMs for valence band stereography with various electron analyzers were compared, and the advantages of each were discussed.
Structural, optoelectronic, excitonic, vibrational, and thermodynamic properties of 1T’-OsO2 monolayer via ab initio calculations
Authors: Santos W. O. , Moucherek F. M. O. , Dias Alexandre C. , Moreira E. , Azevedo D. L.
Published: August 2023

To unravel the structural, energetic stability, electronic, optical, excitonic, vibrational, and thermodynamic properties of monoclinic 1A’-OsO2 monolayer, we employed the first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and the HSE06 hybrid functional, considering the norm-conserved pseudopotentials, and a combination of a tight binding plus BSE (TB+BSE) approach for the analysis of optical and excitonic properties at IPA and BSE levels. Our simulations demonstrate that the 1A’-OsO2 monolayer is a structurally and energetically stable semiconductor, and gives us a direct bandgap value, E(Γ→Γ), of 0.304, 0.254, and 1.119 eV, which were obtained through GGA-PBE, GGA-PBE+SOC, and HSE06-level of calculation, respectively. From the excitonic and optical properties, we observe that this system shows a large exciton binding energy of around 0.3 eV for the indirect ground state exciton, displaying an optical bandgap of 0.78 eV. We also show the use of light polarization as a mechanism to control the refractive index. The phonon dispersion and the infrared (IR) and Raman spectra were obtained, with its main peaks being assigned. Lastly, through thermodynamic potentials calculations, the Free energy (F) indicates that the synthesis of the 1A’-OsO2 monolayer would be spontaneous even at low temperatures. All theses properties demonstrate that the 1A’-OsO2 monolayer has potential applications in optoelectronic and thermal devices at the nanoscale.
Two-dimensional fluorescence excitation spectroscopy: A novel technique for monitoring excited-state photophysics of molecular species with high time and frequency resolution
Authors: Yang Jianmin , Gelin Maxim F. , Chen Lipeng , Šanda František , Thyrhaug Erling , Hauer Jürgen
Published: August 2023

We propose a novel UV/Vis femtosecond spectroscopic technique, two-dimensional fluorescence-excitation (2D-FLEX) spectroscopy, which combines spectral resolution during the excitation process with exclusive monitoring of the excited-state system dynamics at high time and frequency resolution. We discuss the experimental feasibility and realizability of 2D-FLEX, develop the necessary theoretical framework, and demonstrate the high information content of this technique by simulating the 2D-FLEX spectra of a model four-level system and the Fenna–Matthews–Olson antenna complex. We show that the evolution of 2D-FLEX spectra with population time directly monitors energy transfer dynamics and can thus yield direct qualitative insight into the investigated system. This makes 2D-FLEX a highly efficient instrument for real-time monitoring of photophysical processes in polyatomic molecules and molecular aggregates.
A search for chiral asymmetry in secondary electron emission from cysteine induced by longitudinally polarized electrons
Authors: Ahrendsen K. J. , Trantham K. W. , Tupa D. , Gay T. J.
Published: August 2023

We performed experiments searching for chirality-dependent secondary electron emission for a 141 eV longitudinally spin-polarized electron beam incident on a thick solid cysteine target. We determined the secondary electron yield by measuring the positive current produced when the cysteine target was negatively biased. No spin-dependent effects to a level of 10−3 were found for the secondary electron emission yield.
Compact device for in situ ultraviolet–visible spectrophotometric measurement of photocatalytic kinetics
Authors: Arce-Saldaña Luis , Soto Gerardo , Herrera José Romo , Simakov Andrey , Flores Uriel Caudillo
Published: August 2023

In this work, we have designed a compact device that can be easily integrated with Ultraviolet–Visible spectrophotometers, utilizing Light Emitting Diode technology for in situ spectrophotometric measurements of photocatalytic reactions. Using our device, we present the test results for the breakdown of amaranth dye with Degussa P25 powder and compare them with those obtained from a conventional arc discharge reactor. The results show that the reaction constants obtained using our device are practically equivalent to those acquired with a conventional reactor. However, our device significantly simplifies the experimental task by requiring less test solution volume and fewer user interventions while enabling in situ monitoring of the reaction kinetics. Overall, the proposed approach offers a convenient and efficient means of studying photocatalytic materials for dye degradation.
Uncertainty quantification for high explosive reactant and product equations of state
Authors: Lindquist Beth A. , Jadrich Ryan B. , Heras Rivera Juampablo E. , Rondini Lucia I.
Published: August 2023

Equations of state (EOSs) are typically represented as physics-informed models with tunable parameters that are adjusted to replicate calibration data as closely as possible. Uncertainty quantification (UQ) allows for the development of an ensemble of EOS parameters that are consistent with the calibration data instead of a single EOS. In this work, we perform UQ for the reactant and product EOSs for a variety of high explosives (HEs). In doing so, we demonstrate a strategy for dealing with heterogeneous (both experimental and calculated) data. We also use a statistical distance metric to quantify the differences between the various HEs using the UQ results.
Extension of the iSoLF implicit-solvent coarse-grained model for multicomponent lipid bilayers
Authors: Ugarte La Torre Diego , Takada Shoji , Sugita Yuji
Published: August 2023

iSoLF is a coarse-grained (CG) model for lipid molecules with the implicit-solvent approximation used in molecular dynamics (MD) simulations of biological membranes. Using the original iSoLF (iSoLFv1), MD simulations of lipid bilayers consisting of either POPC or DPPC and these bilayers, including membrane proteins, can be performed. Here, we improve the original model, explicitly treating the electrostatic interactions between different lipid molecules and adding CG particle types. As a result, the available lipid types increase to 30. To parameterize the potential functions of the new model, we performed all-atom MD simulations of each lipid at three different temperatures using the CHARMM36 force field and the modified TIP3P model. Then, we parameterized both the bonded and non-bonded interactions to fit the area per lipid and the membrane thickness of each lipid bilayer by using the multistate Boltzmann Inversion method. The final model reproduces the area per lipid and the membrane thickness of each lipid bilayer at the three temperatures. We also examined the applicability of the new model, iSoLFv2, to simulate the phase behaviors of mixtures of DOPC and DPPC at different concentrations. The simulation results with iSoLFv2 are consistent with those using Dry Martini and Martini 3, although iSoLFv2 requires much fewer computations. iSoLFv2 has been implemented in the GENESIS MD software and is publicly available.
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
Authors: Atsango Austin O. , Morawietz Tobias , Marsalek Ondrej , Markland Thomas E.
Published: August 2023

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics simulations to model the bond breaking and formation involved in proton transfer and path-integral simulations to model the nuclear quantum effects relevant to light hydrogen atoms. These requirements result in a prohibitive computational cost, especially at the time and length scales needed to converge proton transport properties. Here, we present machine-learned potentials (MLPs) that can model both excess protons and hydroxide ions at the generalized gradient approximation and hybrid density functional theory levels of accuracy and use them to perform multiple nanoseconds of both classical and path-integral proton defect simulations at a fraction of the cost of the corresponding ab initio simulations. We show that the MLPs are able to reproduce ab initio trends and converge properties such as the diffusion coefficients of both excess protons and hydroxide ions. We use our multi-nanosecond simulations, which allow us to monitor large numbers of proton transfer events, to analyze the role of hypercoordination in the transport mechanism of the hydroxide ion and provide further evidence for the asymmetry in diffusion between excess protons and hydroxide ions.
Electron mobility of heavily doped semiconductors including multiple scattering by ionized impurities
Authors: Rode D. L. , Cetnar John S.
Published: August 2023

A theoretical treatment of the multiple scattering problem for electrons in heavily doped semiconductors is developed for the purpose of resolving a long-standing discrepancy between theory and experiment on electron transport in semiconductors and semimetals. The scattering strength term in the traditional Brooks–Herring formula for ionized impurity scattering is modified to take into account the effect of the spatial proximity of ionized donors leading to an additional scattering term proportional to the cube of ionized impurity concentration, whereas the Brooks–Herring theory varies strictly linearly with the ionized impurity concentration. Comparisons between theory and experiment for GaAs, GaN, ZnO, and α-Sn are presented, showing significant improvement overall. In some cases, improvements greater than an order of magnitude are achieved. The agreement between theory and experiment for heavily doped ZnO over the temperature range of 21–322 K is within about 1%, depending on temperature.
Climate and health benefits of a transition from gas to electric cooking
Authors: Gould Carlos F. , Bejarano M. Lorena , De La Cuesta Brandon , Jack Darby W. , Schlesinger Samuel B. , Valarezo Alfredo , Burke Marshall
Published: August 2023

Household electrification is thought to be an important part of a carbon-neutral future and could also have additional benefits to adopting households such as improved air quality. However, the effectiveness of specific electrification policies in reducing total emissions and boosting household livelihoods remains a crucial open question in both developed and developing countries. We investigated a transition of more than 750,000 households from gas to electric cookstoves—one of the most popular residential electrification strategies—in Ecuador following a program that promoted induction stoves and assessed its impacts on electricity consumption, greenhouse gas emissions, and health. We estimate that the program resulted in a 5% increase in total residential electricity consumption between 2015 and 2021. By offsetting a commensurate amount of cooking gas combustion, we find that the program likely reduced national greenhouse gas emissions, thanks in part to the country’s electricity grid being 80% hydropower in later parts of the time period. Increased induction stove uptake was also associated with declines in all-cause and respiratory-related hospitalizations nationwide. These findings suggest that, when the electricity grid is largely powered by renewables, gas-to-induction cooking transitions represent a promising way of amplifying the health and climate cobenefits of net-carbon-zero policies.
Covariant spin-parity decomposition of the torsion and path integrals
Authors: Martini Riccardo , Paci Gregorio , Sauro Dario
Published: August 2023

We propose a functional measure over the torsion tensor. We discuss two completely equivalent choices for the Wheeler–DeWitt supermetric for this field, the first one is based on its algebraic decomposition and the other is inspired by teleparallel theories of gravity. The measure is formally defined by requiring the normalization of the Gaußian integral. To achieve such a result we split the torsion tensor into its spin-parity eigenstates by constructing a new, York-like, decomposition. Of course, such a decomposition has a wider range of applicability to any kind of tensor sharing the symmetries of the torsion. As a result of this procedure a functional Jacobian naturally arises, whose formal expression is given exactly in the phenomenologically interesting limit of maximally symmetric spaces. We also discuss the explicit computation of this Jacobian in the case of a four-dimensional sphereS
4 with particular emphasis on its logarithmic divergences.
A graduate laboratory experiment to study the dynamics of an acoustically levitated particle
Authors: Dolev Amit , Noseda Lorenzo , Yalcin Bora , Sakar Mahmut Selman
Published: August 2023

The comprehension of physical wave phenomena is imperative for students in the fields of engineering and basic sciences. Laboratory experiments that involve generation of acoustic waves can be used to explain advanced nonlinear wave phenomena. Acoustic levitation is a method for stably suspending and trapping objects in mid-air using acoustic radiation forces. This paper discusses an experimental apparatus that offers an economical means to demonstrate the acoustic levitation of polystyrene particles while enabling the investigation of stability and nonlinear dynamics of the trapped particles. Additionally, this platform offers the potential to examine other phenomena, such as the interaction forces between multiple acoustically levitated particles. The mechanical design of the system along with the data acquisition and control techniques are thoroughly explained.
Micromagnetic simulation of electrochemically deposited Co nanowire arrays for wideband microwave applications
Authors: Pasquale Massimo , Trabada David Gonzales , Olivetti Elena Sonia , Sasso Carlo Paolo , Coisson Marco , Magni Alessandro , Sanchez Felipe Garcia , Vazquez Manuel
Published: August 2023

We study the magnetic properties of arrays of Co nanowires which exhibit zero bias-field ferromagnetic resonance absorptions in a 0–30 GHz range. Columnar arrays of Co nanowires with lengths of 8–15 µm were electrochemically grown using ∼20 µm thick anodic alumina membranes with 50 nm pore diameters. Microstructural, static magnetic, and microwave properties of five different nanowire arrays were characterized. The studied Co nanowires present different crystal structure textures and magnetic properties. The static magnetic loop shapes and the ferromagnetic resonance frequencies of the nanowire arrays were correctly reproduced using the Mumax3 micromagnetic software. For each sample input parameters dependent on the x-ray diffraction and microstructural data, were fine-tuned to allow the best fit of the experimental hysteresis loops and the related microwave spectra. Using this method, it was possible to analyze the rather complex interplay between geometry and magneto-structural features of the different arrays, defining which parameters play a key role in the development of nano-systems with specific microwave properties.
Synergistic effects of Mg doping on TiO2 for improved toxic gas sensing performance at room temperature
Authors: Rajkumar D , Umamahesvari H , Nagaraju P
Published: August 2023

The gas sensing characteristics of magnesium (Mg)-doped titanium dioxide (TiO2) films were investigated using a spray pyrolysis method. TiO2 Thin films with varying Mg doping concentrations (0, 2.5, and 5 weight percentages) were deposited and tested for their gas detection ability to organic compounds such as ethanol, butanol, toluene, xylene, and formaldehyde at room temperature. Results disclosed that introducing Mg into TiO2 enhanced the gas sensing characteristics, particularly for formaldehyde. Mg-doped TiO2 film improved the change in electrical resistance during gas adsorption, leading to an increased response in formaldehyde detection. Additionally, XRD revealed the crystal structure, while Raman spectroscopy provided insights into molecular vibrational modes of the fabricated films. FESEM allowed for high-resolution imaging of surface morphology, and atomic force microscope assessed surface roughness and other properties of the as deposited samples. UV-Vis spectroscopy was utilized to examine the optical characteristics. The collective results strongly indicated that the introduction of Mg significantly improved the gas-sensing capabilities of TiO2 films, making them highly promising for various gas-sensing applications.
Three-point probe 1/f noise measurement
Authors: Abdula Daner , Thapaliya Tilak R
Published: August 2023

The impact of contact resistance (R
c) on 1/f noise measurements was studied to demonstrate improved accuracy with a novel three-point probe (3pp) method, introduced here, versus the typical two-point probe (2pp) arrangement. It was shown for n+
-Si that using indium to lower R
c decreased the noise spectral density (NSD) over 100× for 2pp. In the 3pp configuration, NSD was reduced by another ∼5×, independent of indium use (i.e. spectra overlapped), suggesting that 3pp avoids the impact of R
c on NSD. More heavily doped n++
-Si also showed improvements with 3pp and 2pp/indium versus 2pp/bare. Expectedly, 3pp provided less of a benefit relative to 2pp/indium as R
c was already small due to highly degenerate doping. Measurement drift also improved with 3pp. These results have implications on 1/f measurement accuracy for the broadly used 2pp arrangement. The 3pp method provides a better noise floor for NSD testing because it is not convoluted with signal from R
c, does not require metallization and has improved simplicity and versatility yet performs equal to four-point probe methods.
An improved camera model for oblique-viewing laparoscopes: high reprojection accuracy independent of telescope rotation
Authors: Eppenga Roeland , Snaauw Gerard , Kuhlmann Koert , van der Heijden Ferdi , Ruers Theo , Nijkamp Jasper
Published: August 2023

Objective. Oblique-viewing laparoscopes are popular in laparoscopic surgeries where the target anatomy is located in narrow areas. Their viewing direction can be shifted by telescope rotation without changing the laparoscope pose. This rotation also changes laparoscope camera parameters that are estimated by camera calibration to be able to reproject an anatomical model onto the laparoscopic view, creating augmented reality (AR). The aim of this study was to develop a camera model that accounts for these changes, achieving high reprojection accuracy for any telescope rotation. Approach. Camera parameters were acquired by calibrations encompassing a wide telescope rotation range. For those parameters showing periodic changes upon rotation, interpolation models were created and used to establish an updatable camera model. With this model, corner points of a tracked checkerboard were reprojected onto the checkerboard laparoscopic images, at random rotation angles. Root-mean-square reprojection errors (RMSEs) were calculated between the reprojected and imaged corner points. Main results. Reprojection RMSEs were low and approximately independent on telescope rotation angle, over a wide rotation range of 320°. The mean reprojection RMSE was 2.8

±

0.7 pixels for a conventional laparoscope and 3.6

±

0.7 pixels for a chip-on-the-tip (COTT) laparoscope, corresponding to 0.3

±

0.1 mm and 0.4

±

0.1 mm in world coordinates respectively. Worst-case reprojection errors were about 9 pixels (0.8 mm) for both laparoscopes. Significance. The camera model developed in this study improves on existing models for oblique-viewing laparoscopes because it provides high reprojection accuracy independent of the telescope rotation angle and is applicable for conventional and chip-on-a-tip oblique-viewing laparoscopes. The work presented here is an important step towards creating accurate AR in image-guided interventions where oblique-viewing laparoscopes are used while simultaneously providing the surgeon the flexibility to rotate the telescope to any desired rotation angle. Acronyms. CC: camera coordinates; CCToolbox: camera calibration toolbox; COTT: chip-on-the-tip; CS: camera sensor; DD: decentering distortion; FL: focal length; OTS: optical tracking system; PP: principal point; RD: radial distortion; SI: supplementary information;

t
HE

:

hand-eye translation component
An integrated network based on 2D/3D feature correlations for benign-malignant tumor classification and uncertainty estimation in digital breast tomosynthesis
Authors: Chen Xi , Wang Xiaoyu , Lv Jiahuan , Qin Genggeng , Zhou Zhiguo
Published: August 2023

Objective. Classification of benign and malignant tumors is important for the early diagnosis of breast cancer. Over the last decade, digital breast tomosynthesis (DBT) has gradually become an effective imaging modality for breast cancer diagnosis due to its ability to generate three-dimensional (3D) visualizations. However, computer-aided diagnosis (CAD) systems based on 3D images require high computational costs and time. Furthermore, there is considerable redundant information in 3D images. Most CAD systems are designed based on 2D images, which may lose the spatial depth information of tumors. In this study, we propose a 2D/3D integrated network for the diagnosis of benign and malignant breast tumors. Approach. We introduce a correlation strategy to describe feature correlations between slices in 3D volumes, corresponding to the tissue relationship and spatial depth features of tumors. The correlation strategy can be used to extract spatial features with little computational cost. In the prediction stage, 3D spatial correlation features and 2D features are both used for classification. Main results. Experimental results demonstrate that our proposed framework achieves higher accuracy and reliability than pure 2D or 3D models. Our framework has a high area under the curve of 0.88 and accuracy of 0.82. The parameter size of the feature extractor in our framework is only 35% of that of the 3D models. In reliability evaluations, our proposed model is more reliable than pure 2D or 3D models because of its effective and nonredundant features. Significance. This study successfully combines 3D spatial correlation features and 2D features for the diagnosis of benign and malignant breast tumors in DBT. In addition to high accuracy and low computational cost, our model is more reliable and can output uncertainty value. From this point of view, the proposed method has the potential to be applied in clinic.