bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesized and release study of labelled small mesoporous silica nanoparticle as theranostic material
Authors: Safitriono W N , Lestari W A , Wahyuningsih S , Suryanti V , Gomez-Ruiz S , Wibowo F R 
Published: March 2022

Abstract
Combination of diagnosis and therapy, which is called theranostic, became great concern to treat cancer. Mesoporous silica nanoparticle (MSN) has several features, such as high surface area, biocompatible, and non-toxic, which support as potential theranostic materials. In this study, we have successfully synthesized small MSN and modification by addition of imaging agent. The small particle size and porosity were beneficial for its high colloidal stability and high surface area to accommodate drugs. Labelled small MSN (LMSN) can emit the energy which will be useful for diagnosis matter. In addition, we functionalized LMSN by polyelectrolyte addition to increase its sensitivity. The drug released showed that functionalization on the surface produced more sensitive drug release profile which is triggered by pH.
Corrections to scaling in geometrical clusters of the 2D Ising model
Authors: Akritidis Michail , Fytas Nikolaos G , Weigel Martin 
Published: March 2022

Abstract
We study the scaling of the average cluster size and percolation strength of geometrical clusters for the two-dimensional Ising model. By means of Monte Carlo simulations and a finite-size scaling analysis we discuss the appearance of corrections to scaling for different definitions of cluster sets. We find that including all percolating clusters, or excluding only clusters that percolate in one but not the other direction, leads to smaller corrections to scaling for the average cluster size as compared to the other definitions considered. The percolation strength is less sensitive to the definitions used.
Study of diluted kinetic Ising model under sinusoidal external field
Authors: Chattopadhyay Sourav , Santra S. B. 
Published: March 2022

Abstract
The ferromagnet to paramagnet phase transition temperature depends on the dilution concentration in the site diluted Ising ferromagnet. Though this model is a bistable system, few studies reported dynamic phase transition (DPT) in diluted Ising ferromagnet. We study dilution-dependent DPT in diluted Ising ferromagnet via Monte Carlo simulation under a time-varying external field tuning the system’s temperature on several system sizes. The nature of the transition is characterized by employing the finite-size scaling study.
Quantifying uncertainty with stochastic collocation in the kinematic magentohydrodynamic framework
Authors: Rajbhandari E. , Gibson N.L. , Woodside C. R. 
Published: March 2022

Abstract
We discuss an efficient numerical method for the uncertain kinematic magnetohydrodynamic system. We include aleatoric uncertainty in the parameters, and then describe a stochastic collocation method to handle this randomness. Numerical demonstrations of this method are discussed. We find that the shape of the parameter distributions affect not only the mean and variance, but also the shape of the solution distributions.
Diffusional characteristics of a Newtonian event-chain Monte Carlo in hard disk systems
Authors: Banno H , Mugita D , Isobe M 
Published: March 2022

Abstract
The equilibration and relaxation times of the physical properties of time correlation functions have historically been of fundamental importance in terms of molecular simulation. An efficient algorithm for the acceleration of equilibration, termed the ‘event-chain Monte Carlo’ has been investigated over the past decade. Recently, by adding the collision rule often used in event-driven molecular dynamics, a Newtonian event-chain Monte Carlo was developed. In this event-chain Monte Carlo and variants thereof, optimal performance strongly depends on chain length, physical properties, and system size; the microscopic mechanism in play remains elusive. To identify key factors affecting equilibration, we investigated the diffusional characteristics per event (collision) for each algorithm, focusing systematically on the diffusion coefficients and pair dispersions in two-dimensional hard disk systems.
Theoretical Study of Complex Aspirin and Hydroxypropyl-β-cyclodextrin in Solvent Phase
Authors: Jayyinunnisya H , Solihat L S , Sugimori K , Kawaguchi K , Nagao H 
Published: March 2022

Abstract
We estimate the configuration of complex ASA/HPCD in the gas phase by using PM3 and B3LYP methods. Some physical properties in the gas phase, such as complexation energy, deformation energy, dipole moment, etc., are calculated by using PM3 and B3LYP methods. We investigate the dependence of physical properties such as complexation energy, etc., on solvation by using PM3 and B3LYP methods with the PCM method. Complex ASA/HPCD becomes more stable than the dissociation state. The present results suggest that the effect of solvent can be increasing the energy complexation, LUMO energy, HOMO energy, HOMO-LUMO gap energy, electronic potential, and chemical hardness, whereas the electrophilicity decrease.
Simulation study of the function of domain swapping in the HSP90 chaperone cycle
Authors: Matsukura L , Miyashita N 
Published: March 2022

AbstractHSP90 is one of the molecular chaperones, and it is known as an anti-cancer drug target. In the HSP90 chaperone cycle, when the ATP binds to the HSP90NTD, the HSP90 dimer forms a domain swapping in NTD. The stability of the HSP90 dimer is essential to the HSP90 chaperon cycle process. We have performed several molecular dynamics simulations of the HSP90 dimer to investigate how ATP binding and domain swapping have affected the stability. We analysed the fluctuation of critical residues for ATP binding and ATP hydrolysis in the HSP90NTD dimer conformation. As a result, we found that domain swapping is essential to the stability of the HSP90 dimer, while ATP is not so essential for the stability of the dimer conformation.
Quantum Game Theory approach for data network routing: a solution for the congestion problem
Authors: Agustin Silva , Omar G. Zabaleta , Constancio M. Arizmendi 
Published: March 2022

Abstract
Because of the sustained growth of information and mobile users transmitting a great amount of data packets, modern network performances are being seriously affected by congestion problems. In fact, congestion management is a challenging task that can be roughly summarized as a trade off between transmission latency and cost. In this context, a novel framework is proposed for solving the congestion problem on communication networks using a quantum game theory model, where network packets compete selfishly for the shortest route. Simulations show that final network routing and traveling times achieved with the quantum game version outperform those obtained classically. This leads to the opportunity of developing full-stack protocols that may be capable of taking advantage of the quantum properties for optimizing communication systems. Due to its generality, the game theoretic approach can be applied both in local networks and in more complex networks such as 5G or LTE-A.
Predicting the Expansion of Supernova Shells for High-Resolution Galaxy Simulations Using Deep Learning
Authors: Hirashima K. , Moriwaki K. , Fujii M. S. , Hirai Y. , Saitoh T. , Makino J. 
Published: March 2022

Abstract
Small integration timesteps for a small fraction of the particles become a bottleneck for future galaxy simulations with a higher resolution, especially for massively parallel computing. As we increase the resolution, we must resolve physics on a smaller timescale while the total integration time is fixed as the universe age. The small timesteps for a small fraction of the particles worsen the scalability. More specifically, the regions affected by supernovae (SN) have the smallest timestep in the whole galaxy. Using a Hamiltonian splitting method, we calculate the SN regions with small timesteps using a few thousand CPU cores but integrate the entire galaxy using a shared timestep. For this approach, we need to pick up particles in regions, which will be affected by SN (the target particles) by the next global step (the integration timestep for the entire galaxy) in advance. In this work, we developed the deep learning model to predict the region where the shell due to a supernova explosion expands during one global step. In addition, we identify the target particles using image processing of the density distribution predicted by our deep learning model. Our algorithm could identify the target particles better than the method based on the analytical solution. This particle selection method using deep learning and the Hamiltonian splitting method will improve the performance of galaxy simulations with extremely high resolution.
ISTEDDAS: a new direct N-Body code to study merging compact-object binaries
Authors: Mencagli Mattia , Nazarova Natalia , Spera Mario 
Published: March 2022

Abstract
On September 14, 2015, the two detectors of the Laser Interferometer Gravitational wave Observatory (LIGO) reported the first detection of gravitational waves, a signal generated from the coalescence of two stellar-mass black holes. The discovery represented the beginning of an entirely new way to investigate the Universe. From the theoretical point of view, the formation and evolution of compact-object binaries are still very uncertain. One of the main issues is that most stars form in dense stellar environments, and numerical simulations of merging compact-object binaries in such crowded stellar systems are very challenging. In this work, we review the main numerical bottlenecks that hamper our knowledge on merging binaries in dense environments and we present a new GPU-accelerated N-body code, which is currently under development, called isteddas, that can overcome most of the obstacles.
General purpose lattice QCD code set Bridge++ 2.0 for high performance computing
Authors: Akahoshi Yutaro , Aoki Sinya , Aoyama Tatsumi , Kanamori Issaku , Kanaya Kazuyuki , Matsufuru Hideo , Namekawa Yusuke , Nemura Hidekatsu , Taniguchi Yusuke 
Published: March 2022

Abstract
Bridge++ is a general-purpose code set for a numerical simulation of lattice QCD aiming at a readable, extensible, and portable code while keeping practically high performance. The previous version of Bridge++ is implemented in double precision with a fixed data layout. To exploit the high arithmetic capability of new processor architecture, we extend the Bridge++ code so that optimized code is available as a new branch, i.e., an alternative to the original code. This paper explains our strategy of implementation and displays application examples to the following architectures and systems: Intel AVX-512 on Xeon Phi Knights Landing, Arm A64FX-SVE on Fujitsu A64FX (Fugaku), NEC SX-Aurora TSUBASA, and GPU cluster with NVIDIA V100.
Machine learning the 2D percolation model
Authors: Bayo Djénabou , Honecker Andreas , Römer Rudolf A. 
Published: March 2022

Abstract
We use deep-learning strategies to study the 2D percolation model on a square lattice. We employ standard image recognition tools with a multi-layered convolutional neural network. We test how well these strategies can characterise densities and correlation lengths of percolation states and whether the essential role of the percolating cluster is recognised.
Characteristics of the growth and composition of AlxGa1-xN/AlN/Si heterostructures with the use of the buffer layer of porous silicon
Authors: Lenshin A , Zolotukhin D , Beltyukov A , Seredin P , Mizerov A 
Published: March 2022

Abstract
The work is concerned with the efficiency of inclusion of the additional layer of por-Si applied as a buffer into the growth technology of AlxGa1-xN/AlN/Si as well as its influence on the morphological parameters and composition of surface of the grown heterostructures. In the course of the study, it was found that the heterostructure grown using a nanoporous por-Si buffer layer on a Si(111) n-type monocrystalline silicon wafer has a more homogeneous structure of the epitaxial layer and its surface morphology.
CVD synthesis of boron nitride from a solid precursor
Authors: Kondrashov I I , Pereyaslavtsev A Y , Obraztsova E D , Rybin M G 
Published: March 2022

Abstract
Here we report on the studies of the controllable synthesis of large area boron nitride films by the resistive heating method on a metal substrate without using a dangerous boron and nitrogen containing gases. In our original home-made CVD setup, we used the copper foil as a metal catalytic substrate. With the solid precursor of ammonia borane, the boron nitride films were synthesized under low pressure conditions and at a growth temperature of about 1000°C. We obtained the films with an area of up to 1x1 cm2 by varying the synthesis parameters. The quality of boron nitride films was characterized using Raman spectroscopy and X-ray spectroscopy.
Theory of electron states in two-dimensional Wigner clusters
Authors: Mahmoodian Mehrdad , Entin M V 
Published: March 2022

Abstract
The results of modeling a finite system of interacting two-dimensional electrons placed at zero temperature into an external parabolic potential well are presented. The structure of the 2D Wigner cluster is found. The distribution functions of interelectron distances and the coordination numbers of internal and external electrons are obtained. The ”string-zigzag” transition is analyzed. The low-temperature specific heat of the system is determined. An electronic Wigner crystal on a sphere is also considered.
Synthesis and study of gas sensitive ZnFe2O4-modified ZnO nanowires
Authors: Aubekerov K , Punegova K N , Sergeenko R , Kuznetsov A , Kondratev V M , Kadinskaya S A , Nalimova S S , Moshnikov V A 
Published: March 2022

Abstract
Currently, new nanostructured materials based on composite metal oxides is of great interest for the development of gas sensors with improved functional characteristics. In this work, zinc oxide nanowires were synthesized by hydrothermal method. Hierarchical ZnO/ZnFe2O4 nanostructures were obtained by immersion of zinc oxide layers in ferrous sulphate aqueous solution. The mechanism of zinc ferrite formation during the interaction of zinc oxide with iron sulphate is considered. The crystal structure of ZnO and ZnO/ZnFe2O4 were studied by Raman spectroscopy. The sensitivity of ZnO and ZnO/ZnFe2O4 nanostructures to isopropyl alcohol vapors was analyzed. It was shown that there is an optimal concentration of ferrous sulphate used to modify zinc oxide nanowires and synthesize ZnO/ZnFe2O4 composite nanostructures.
Resonant Activation of Resistance Switching in Memristors Based on YSZ Films with Au Nanoparticles
Authors: Ryabova M A , Filatov D O , Shenina M E , Koryazhkina M N , Antonov I N , Baranova V N , Gorshkov O N 
Published: March 2022

Abstract
The resonant activation of resistance switching (RS) of a memristor based on an yttria stabilized zirconia (YSZ) film with embedded Au nanoparticles (NPs) was investigated. The switching was made by triangular pulses with high frequency (HF) sinusoid added. A non-monotonous dependence a ratio of the electric current through the memristor in the low resistive state to the current in the high resistive one on the HF sinusoid frequency was found. The effect was explained by a finite electron tunneling time between the Pt electrode and Au NPs. This conclusion was supported by measuring a dependence of HF memristor capacitance on the probing signal frequency.
Simulation of liquid meniscus formation in the ionic liquid electrospray process
Authors: LIU Xinyu , DENG Hanwen , SUN Yiming , KANG Xiaoming 
Published: March 2022

Abstract
Though tremendous efforts have been made to investigate electrospray, some aspects, such as the evolution of the menisci on the micropores of porous emitter tips and the transient response of the meniscus during the polarity alternation, need to be further understood. This paper presents a computation fluid dynamics (CFD) model to describe the meniscus formation in the ionic liquid electrospray process. The CFD model, based on the Taylor–Melcher leaky dielectric fluid theory and the volume of fluid (VOF) method, is validated by experiments. The evolution of the meniscus on the basis of a micropore is presented using two typical ionic liquids, EMI-BF4 and EMI-Im. The influences of the pore size, flow rate and applied voltage on the formation of the meniscus have been studied. Results show that a larger pore is more likely to start emission, and the time consumed for liquid meniscus formation decreases with increasing applied voltage and flow rate. Further, it is found that alternation of polarity does not destroy the structure of the meniscus but retards the formation process, and a faster polarity alteration leads to a shorter delay in meniscus formation time.
Characterization of Occupational Lifting Patterns with Exposure Variation Analysis. Cross-sectional Workplace Study among Blue-Collar Workers
Authors: Jakobsen Markus Due , Sundstrup Emil , Brandt Mikkel , Persson Roger , Andersen Lars L 
Published: March 2022

AbstractObjectivesTo investigate and characterize the influence of sex, age, muscle strength, and cardiovascular fitness on manual lifting patterns using exposure variation analysis (EVA) during a full working day among blue-collar workers.MethodsMuscular activity (surface electromyography [sEMG]) of the thigh, low-back, and shoulder was measured throughout the working day in 173 employees with manual lifting tasks from 14 workplaces. Relative sEMG loading was expressed as % of maximal voluntary contraction (MVC). As an additional and more practically oriented analysis, calibration of load from standardized box lifts (5, 10, 20, and 30 kg) identified corresponding sEMG values in kg. Using an EVA ‘lifting periods’ of [1 to 5, &gt;5 to 10, &gt;10 to 20, &gt;20 to 30, and &gt;30] kg in time intervals [0 to 0.5, &gt;0.5 to 1, &gt;1 to 2, &gt;2 to 5, &gt;5 to 10, and &gt;10] s were identified. Arm elevation and back inclination were measured using accelerometers.ResultsFemales and older workers (≥50 years) primarily used the thighs for lifting and were exposed to more frequent thigh muscle ‘lifting periods’ of varying duration and load and performed more thigh lifts &gt;30 kg and &gt;60% of MVC compared with males and younger workers (P &lt; 0.05). Females had less brief shoulder lifting periods and more work with bent back &gt;30° than the males (P &lt; 0.05), whereas stronger workers performed more work with elevated arm &gt;60° and &gt;90° than workers with low muscle strength (P &lt; 0.05). However, besides a single difference where workers with lower cardiovascular fitness were exposed to more light (1–5 kg) and moderate duration (5–10 s) trapezius loading, the number of lifting periods was not affected by muscle strength nor cardiovascular fitness (P &gt; 0.05).ConclusionsThis EVA demonstrated sex- and age-related differences in exposure to lifting periods involving shoulder and thigh muscles.
Clinical and Virological Characteristics of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) B.1.617.2 (Delta) Variant: A Prospective Cohort Study
Authors: Park Sunghee , Lim So Yun , Kim Ji Yeun , Park Heedo , Lim Joon Seo , Bae Seongman , Kim Jeonghun , Jung Jiwon , Kim Min Jae , Chong Yong Pil , Choi Sang Ho , Lee Sang Oh , Kim Yang Soo , Park Man Seong , Kim Sung Han 
Published: March 2022

Abstract

Background
Data on the clinical and virological characteristics of the Delta variant of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are limited. This prospective cohort study compared the characteristics of the Delta variant to other variants.

Methods
Adult patients with mild coronavirus disease 2019 (COVID-19) who agreed to daily saliva sampling at a community isolation facility in South Korea between July and August 2021 were enrolled. Scores of 28 COVID-19-related symptoms were recorded daily. The genomic RNA and subgenomic RNA from saliva samples were measured by real-time reverse-transcription polymerase chain reaction (PCR). Cell cultures were performed on saliva samples with positive genomic RNA results.

Results
A total of 141 patients (Delta group, n = 108 [77%]; non-Delta group, n = 33 [23%]) were enrolled. Myalgia was more common in the Delta group than in the non-Delta group (52% vs 27%, P = .03). Total symptom scores were significantly higher in the Delta group between days 3 and 10 after symptom onset. Initial genomic RNA titers were similar between the 2 groups; however, during the late course of disease, genomic RNA titers were higher in the Delta group. Negative conversion of subgenomic RNA was slower in the Delta group (median 9 vs 5 days; P &lt; .001). The duration of viral shedding in terms of positive viral culture was also longer in the Delta group (median 5 vs 3 days; P = .002).

Conclusions
COVID-19 patients infected with the Delta variant exhibited prolonged viable viral shedding with more severe symptoms than those infected with non-Delta variants.
Rhinoceros serum labile plasma iron and associated redox potential: interspecific variation, sex bias and iron overload disorder disconnect
Authors: Roth Terri L , Philpott Megan , Wojtusik Jessye 
Published: March 2022

Abstract
A consequence of the poaching crisis is that managed rhinoceros populations are increasingly important for species conservation. However, black rhinoceroses (BR; Diceros bicornis) and Sumatran rhinoceroses (SR; Dicerorhinus Sumatrensis) in human care often store excessive iron in organ tissues, a condition termed iron overload disorder (IOD). IOD research is impeded by the challenge of accurately monitoring body iron load in living rhinoceroses. The goals of this study were to (i) determine if labile plasma iron (LPI) is an accurate IOD biomarker and (ii) identify factors associated with iron-independent serum oxidative reduction potential (ORP). Serum (106 samples) from SRs (n = 8), BRs (n = 28), white rhinoceros (n = 24) and greater one-horned rhinoceros (GOH; n = 16) was analysed for LPI. Samples from all four species tested positive for LPI, and a higher proportion of GOH rhinoceros samples were LPI positive compared with those of the other three species (P &lt; 0.05). In SRs, the only LPI-positive samples were those from individuals clinically ill with IOD, but samples from outwardly healthy individuals of the other three species were LPI positive. Serum ORP was lower in SRs compared with that in the other three species (P &lt; 0.001), and iron chelation only reduced ORP in the GOH species (P &lt; 0.01; ~5%). Serum ORP sex bias was revealed in three species with males exhibiting higher ORP than females (P &lt; 0.001), the exception being the SR in which ORP was low for both sexes. ORP was not associated with age or serum iron concentrations (P ≥ 0.05), but was positively correlated with ferritin (P &lt; 0.01). The disconnect between LPI and IOD was unanticipated, and LPI cannot be recommended as a biomarker of advanced rhino IOD. However, data provide valuable insight into the complex puzzle of rhinoceros IOD.