bluuebunny/crossref_metadata_2025 huggingface dataset:
Inhibition mechanism of testis-expressed gene 14 (TEX14) in cytokinetic abscission: Well-tempered metadynamics simulation studies
Authors: Cho Yunju , Nam Youhyun , Lee Hyung Ho , Chang Rakwoo
Published: July 2023

Cytokinesis requires a apoptosis-linked gene 2 interacting protein X (ALIX) and a 55 kDa midbody centrosomal protein (CEP55) to activate the cell abscission in somatic cells. However, in germ cells, CEP55 forms intercellular bridges with testis-expressed gene 14 (TEX14), which blocks the cell abscission. These intercellular bridges play important roles in the synchronization of the germ cells and facilitate the coordinated passage of organelles and molecules between germ cells. If TEX14 is intentionally removed, intercellular bridges are disrupted, leading to sterility. Hence, a deeper understanding regarding the roles of TEX14 can provide significant insights into the inactivation of abscission and the inhibition of proliferation in cancer cells. Previous experimental studies have shown that the high affinity and low dissociation rate of TEX14 for CEP55 prevent ALIX from binding CEP55 and inactivate the germ cell abscission. However, detailed information about how TEX14 interacts with CEP55 to prevent the cell abscission is still lacking. To gain more specific insights into the interactions between CEP55 and TEX14 and the difference in reactivity between TEX14 and ALIX, we performed well-tempered metadynamics simulations of these protein complexes using atomistic models of CEP55, TEX14, and ALIX. We identified the major binding residues of TEX14 and ALIX with CEP55 by using 2D Gibbs free energy evaluations, the results of which are consistent with previous experimental studies. Our results may help design synthetic TEX14 mimicking peptides, which can bind CEP55 and facilitate the inactivation of abscission in abnormal cells, including cancer cells.
Large eddy simulations of inhomogeneous high-magnetic Reynolds number magnetohydrodynamic flows
Authors: Jadhav Kiran , Chandy Abhilash J.
Published: July 2023

Large eddy simulations of high-magnetic Reynolds number (Rem) inhomogeneous magnetohydrodynamic (MHD) flows are performed. Dynamic Smagorinsky sub-grid scale model is used for closure. A hybrid formulation of spectral and finite difference methods is developed to carry out the simulations. The current code is validated by comparing it to the previously published benchmark channel flow results. The simulations are carried out at a bulk Reynolds number of 2200 and a unity magnetic Prandtl number for increasing values of interaction parameters. This paper aims to explore the effect of velocity shear on initially band or striae-type structure of magnetic field, using MHD simulations at Rem of 2200 for low (0.0088) and high (0.5) interaction parameters (N). The flow is analyzed by plotting mean quantity variations with time and in the inhomogeneous direction, spectra of (a) kinetic and magnetic energy; (b) transfer of energy from large to small scales; and (c) transfer of energy between kinetic and magnetic field. It is observed that for higher interaction parameter, the transition from laminar to turbulent is inhibited, while for the lower value, a turbulent state is observed. The final state for N= 0.0088 is characterized by a homogeneous distribution of large and small scales formed due to the breakdown of initial striae or laminar structures as seen from the distribution of x-direction magnetic field, iso-surface plots of current density, and the second invariant of velocity gradient tensor.
Reinforcement learning relieves the vaccination dilemma
Authors: Lu Yikang , Wang Yanan , Liu Yifan , Chen Jie , Shi Lei , Park Junpyo
Published: July 2023

The main goal of this paper is to study how a decision-making rule for vaccination can affect epidemic spreading by exploiting the Bush–Mosteller (BM) model, one of the methodologies in reinforcement learning in artificial intelligence (AI), which can realize the systematic process of learning in humans, on complex networks. We consider the BM model with two stages—vaccination and epidemiological processes—and address two independent rules about fixed loss consideration and average payoff of neighbors to update agent’s vaccination behavior for various stimuli, such as loss of payoffs and environments during the vaccination process. Higher sensitivity not only favors higher vaccination coverage rates but also delays the transition point in relative vaccination costs when transitioning from full vaccination (inoculation level 1) to incomplete vaccination (inoculation level less than 1). Extensive numerical simulations demonstrate that the vaccination dilemma can be overcome to some extent, and the distribution of the intended vaccination probabilities in both independent rules is either normal or skewed when different parameters are considered. Since AI is contributing to many fields, we expect that our BM-empowered learning can ultimately resolve the vaccination dilemma.
xTC: An efficient treatment of three-body interactions in transcorrelated methods
Authors: Christlmaier Evelin Martine Corvid , Schraivogel Thomas , López Ríos Pablo , Alavi Ali , Kats Daniel
Published: July 2023

An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the “HEAT” benchmark set [Tajti et al., J. Chem. Phys. 121, 011599 (2004)]. Using relatively modest basis sets and computationally simple methods, total, atomization, and formation energies within near-chemical accuracy from HEAT results were obtained. The xTC ansatz reduces the nominal scaling of the three-body part of transcorrelation by two orders of magnitude to O(N5) and can readily be used with almost any quantum chemical correlation method.
Thickness dependence of piezo-bimorph adaptive mirror bending
Authors: Goldberg Kenneth A. , La Fleche Kyle T.
Published: July 2023

A new generation of adaptive x-ray optics (AXO) is being installed on high-coherent-flux x-ray beamlines worldwide to correct and control the optical wavefront with sub-nm precision. These ultra-smooth mirrors achieve high reflectivities at glancing angles of incidence and can be hundreds of mm long. One type of adaptive x-ray mirror relies on piezoelectric ceramic strips which are segmented into channels and actuated to induce local, longitudinal bending, generating one-dimensional shape changes in the mirror substrate. A recently described mirror model uses a three-layer geometry with parallel actuators on the front and back surfaces of a thicker mirror substrate. By analogy to a solved problem in the thermal actuation of a tri-metal strip, we show that the achievable bending radius varies approximately as the square of the substrate thickness. We provide an analytic solution and simulate bending using a finite-element model.
Instability analysis of double diffusive convection under time dependent solute boundary conditions in the presence of internal heat generator
Authors: Jakhar Atul , Kumar Anand
Published: July 2023

The present study provides heat and mass transport of double-diffusive convective flow of Newtonian fluid with the presence of internal heat source. Here, we have considered two infinite horizontal plates apart from a constant distance under the solutal modulated boundary condition. To obtain the weakly nonlinear instability analysis, we drive Ginzburg–Landau equation. The effects of physical parameters obtained during the study on the Nusselt number and Sherwood number have been examined graphically. The Prandtl number and Richardson number enhance the rate of heat and mass transport, and Lewis number suppressed it. The major finding of the current study is that the internal heat source has a negligible effect on mass transfer, but a significant effect on the heat transfer.
Plasma decomposition of methanol to produce hydrogen with an atmospheric-pressure nitrogen microwave plasma torch
Authors: Niu Yu-Long , Li Shou-Zhe , Wang Xing-Chang , Cao Shu-Li , Yang Dezheng , Zhang Jialiang
Published: July 2023

An atmospheric-pressure microwave plasma torch is employed to generate hydrogen by injecting methanol aerosols into the near afterglow region of a nitrogen microwave plasma. Two types of reaction chambers are proposed to study the influence of different boundary conditions of reaction chambers on hydrogen production by comparison. Fourier transformation infrared spectrometer and gas chromatography are used to measure and determine the hydrogen production rate, energy efficiency, and hydrogen yield. Also, the effects of conditions of methanol injection and discharge parameters on methanol decomposition are investigated, respectively. It is found that the active species originated from collision with the excited and ionized N2 in the high gas temperature in the plasma discharge plays an important role in the conversion of methanol to hydrogen. The gas flow pattern in the reaction chamber is closely related to boundary conditions and significantly affects the reaction time of methanol in it, which is analyzed with the software of computational fluid dynamics. The achievements of hydrogen production in our work are as follows: production rate up to 921 l/h, energy yield up to 371 l/kWh, and hydrogen yield up to 70%, respectively. Furthermore, the reaction mechanism is discussed in detail with respect to the formation of outlet products.
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
Authors: Lawrence Joseph E. , Dušek Jindřich , Richardson Jeremy O.
Published: July 2023

We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC) by computing higher-order terms in the asymptotic expansion in ℏ. The resulting method goes beyond standard instanton theory by using information on the third and fourth derivatives of the potential along the tunneling path to include additional anharmonic effects. This leads to significant improvements both in systems with low barriers and in systems with anharmonic modes. We demonstrate the applicability of RPI+PC to molecular systems by computing the tunneling splitting in full-dimensional malonaldehyde and a deuterated derivative. Comparing to both experiment and recent quantum mechanical benchmark results, we find that our perturbative correction reduces the error from −11% to 2% for hydrogen transfer and performs even better for the deuterated case. This makes our approach more accurate than previous calculations using diffusion Monte Carlo and path-integral molecular dynamics while being more computationally efficient.
A numerical investigation of deflagration propagation and transition to detonation in a microchannel with detailed chemistry: Effects of thermal boundary conditions and vitiation
Authors: Ramachandran Suryanarayan , Srinivasan Navneeth , Wang Zhiyan , Behkish Arsam , Yang Suo
Published: July 2023

We numerically investigate the premixed flame acceleration (FA) and the subsequent deflagration to detonation transition (DDT) of pure and vitiated fuel/oxidizer mixtures in a microchannel under two extreme wall thermal conditions—an adiabatic wall and a hot, preheated isothermal wall. The numerical simulations are conducted using AMReX-Combustion PeleC, an exascale compressible reacting flow solver that leverages load-balanced block-structured adaptive mesh refinement to enable high-fidelity direct numerical simulation. We perform these simulations for a hydrogen combustion system. While it is widely known that adiabatic walls strongly promote the occurrence of DDT via FA, such a mechanism of DDT is found to be strongly limited by the flame speeds of the unreacted mixture and hence is intrinsically tied to the mixture composition. We demonstrate that the addition of water (i.e., vitiation) to the unreacted mixture leads to a significant reduction in the flame speed, thereby slowing down the FA process and subsequent DDT. With isothermal preheated walls, the pure fuel cases preferentially propagate along the wall after an auto-ignition event, leading to the formation of a “secondary” finger-flame. This secondary front subsequently undergoes transverse expansion, following which deceleration of the flame is observed. The vitiated fuel cases also exhibit a similar behavior, nonetheless exhibit much longer time-scales of auto-ignition and propagation, in addition to stronger deceleration. In summary, this study presents one of the very few simulations in the FA and DDT literature that employ detailed chemical kinetics for both adiabatic and isothermal walls.
Cooperation dynamics in collective risk games with endogenous endowments
Authors: Quan Ji , Zhang Xiaomin , Chen Wenman , Wang Xianjia
Published: July 2023

The dilemma of global public issues is a grave challenge, characterized by conflicts between rich and poor nations, and a lack of national consensus on future benefits. The impact of initial wealth heterogeneity on the emergence of cooperation in collective risk dilemmas has been a topic of intense debate. In this study, we examine the impact of endogenous endowment heterogeneity on cooperation in collective risk dilemmas. Using a two-stage game model with endogenous endowments, we investigate the dynamics of cooperation and the potential stable-state composition of the population under various parameters. Simulation results show that a higher risk probability leads to greater investment. Besides, cooperative behavior thrives when individuals are encouraged to achieve higher targets by setting small contribution ratios in multiple stages. Moreover, the promotion of cooperation by the benefit coefficient of the first-stage public goods game is influenced by the second-stage contribution ratio. Generally, a higher enhancement factor increases the likelihood of averting risk. However, when the contribution ratio is in the middle range, a moderate level of the enhancement factor yields the best performance in terms of risk aversion. Our findings have offered some information for real-life collective risk games that involve economic game relations between countries.
Perspective on antiferromagnetic iridates for spintronics
Authors: Yang Junyi , Zhang Haiyang , Zhang Han , Hao Lin
Published: July 2023

Antiferromagnetic (AFM) iridates are recently discovered to be a fertile playground for exploring emergent phenomena relevant to the intriguing interplay among multiple degrees of freedom, such as strong spin–orbit coupling, electron correlation, and the crystal field effect. These phenomena offer interesting routes for probing as well as controlling AFM order in iridate, which is essential in AFM spintronics. In this perspective, we will briefly review recent studies on AFM iridates that host large potential for advancing the reading (anisotropic magnetoresistance effect, etc.) and writing (magnetic field control of AFM order, etc.) functionalities of AFM spintronics. We will also discuss promising directions for expanding the research of AFM iridate based spintronics from the perspectives of material growth, manipulation protocol, and characterization technique.
Cross-beam energy transfer in conditions relevant to direct-drive implosions on OMEGA
Authors: Nguyen K. L. , Yin L. , Albright B. J. , Edgell D. H. , Follett R. K. , Turnbull D. , Froula D. H. , Palastro J. P.
Published: July 2023

In cross-beam energy transfer (CBET), the interference of two laser beams ponderomotively drives an ion-acoustic wave that coherently scatters light from one beam into the other. This redirection of laser beam energy can severely inhibit the performance of direct-drive inertial confinement fusion (ICF) implosions. To assess the role of nonlinear and kinetic processes in direct-drive-relevant CBET, the energy transfer between two laser beams in the plasma conditions of an ICF implosion at the OMEGA laser facility was modeled using particle-in-cell simulations. For typical laser beam intensities, the simulations are in excellent agreement with linear kinetic theory, indicating that nonlinear processes do not play a role in direct-drive implosions. At higher intensities, CBET can be modified by pump depletion, backward stimulated Raman scattering, or ion trapping, depending on the plasma density.
Field-free switching of VG-SOT-pMTJ device through the interplay of SOT, exchange bias, and VCMA effects
Authors: Alla Srija , Kumar Joshi Vinod , Bhat Somashekara
Published: July 2023

Field-free magnetization switching via the interplay of spin orbit torque (SOT), exchange bias field (HEX), and voltage controlled magnetic anisotropy (VCMA) is crucial for the development of scalable, high speed, and energy-efficient spintronic memories. This has been experimentally demonstrated by the rapid evolution of the voltage gated-spin orbit torque-magnetic random access memory (VG-SOT-MRAM) cell, in which perpendicular spin current is fed along with the in-plane HEX and VCMA assistance for cell programming. Here, we have examined the writing properties of a three terminal voltage gated-spin orbit torque-perpendicularly magnetized magnetic tunnel junction (VG-SOT-pMTJ) device structure (IrMn/CoFeB/MgO/CoFeB) in-depth through simulation. We observed that SOT critical switching current (I_SOT) decreases either by increasing the VCMA voltage or FL thickness. Even SOT field-like torque can accelerate the switching process and modulate the critical switching current. As the VCMA voltage rises, I_SOT falls by nearly 60%. In our experimental setup, VCMA/SOT optimal pulse width and amplitude for better write delay are 1 ns and 0.3 V, respectively. Furthermore, the impacts of free layer thickness, pMTJ radius, HEX, and noise are analyzed. Finally, we demonstrate the dependency of material parameters on temperature and VCMA voltage.
The Cauchy problem for the Proca equation in gravitating dielectric media
Authors: Steininger F. , Chruściel P. T.
Published: July 2023

We analyze the Cauchy problem for the Proca equation in dielectric media in a curved spacetime.
ABPBI/MWCNT for proton radiation shielding in low earth orbit
Authors: Fourie Lionel Fabian , Square Lynndle , Arendse Christopher , Msimanga Mandla
Published: July 2023

When planning for any space mission, shielding against ionizing radiation is essential. Polymers, combined with a nano-filler material to reinforce and enhance the polymer properties, can provide a sufficient radiation shielding function with lower weight and less secondary radiation generation than traditional shielding materials such as aluminum and high-density polyethylene. In this study, poly(2, 5)benzimidazole/multi-walled carbon nanotube (ABPBI/MWCNT) nanocomposites were fabricated and evaluated for their proton radiation shielding capabilities in the low-earth orbit region of space. The radiation shielding effectiveness of the ABPBI/MWCNT nanocomposites was experimentally evaluated by comparing their proton transmission properties and their secondary neutron generation to those of pristine ABPBI. The results showed that adding MWCNTs to the ABPBI matrix further reduced the secondary neutrons generated by the pristine ABPBI. In addition, the depth profile showed that proton penetration into the bulk of the composite decreased as the MWCNT weight percentage loading increased. The MWCNT-loaded composites showed improved resistance to proton radiation-induced damage compared to the pristine ABPBI membrane. This was evident from the visible damage observed in the scanning electron microscopy micrographs of the pre- and post-irradiated ABPBI membranes. Furthermore, composites containing MWCNTs displayed improved thermal stability over the pristine ABPBI for both pre- and post-irradiation composites. The overall characteristics presented have shown ABPBI/MWCNT nanocomposites as an effective material for application in the space industry.
Observation of turbulence energy transfer in a cylindrical laboratory plasma device
Authors: Ma J. T. , Xiao W. W. , Wang C. Y. , Zhong W. J. , Wali Niaz
Published: July 2023

We report the experimental results on the turbulence energy transfer in a cylindrical laboratory plasma based on the data obtained by a set of quadruple Langmuir probe on Zheda plasma experiment device. The turbulence energy transfer is directly embodied in the alternating change in the fluctuation amplitudes between the low frequency turbulence at ∼0.1–0.2 kHz and the drift wave (DW) turbulence at ∼1–2 kHz. The estimation of the radial electric field and the bispectral analysis of the experiments suggest that the DW turbulence gains the energy from the low frequency turbulence with the magnetic field increase. The energy transport due to the interaction between the low frequency turbulence and the DW turbulence is a possible reason to drive the turbulence energy transfer associated with the magnetic field increase in the laboratory plasma.
SARS-COV-2 spike protein fragment eases amyloidogenesis of α-synuclein
Authors: Chesney Andrew D. , Maiti Buddhadev , Hansmann Ulrich H. E.
Published: July 2023

Parkinson’s disease is accompanied by the presence of amyloids in the brain that are formed of α-synuclein chains. The correlation between COVID-19 and the onset of Parkinson’s disease led to the idea that amyloidogenic segments in SARS-COV-2 proteins can induce aggregation of α-synuclein. Using molecular dynamic simulations, we show that the fragment FKNIDGYFKI of the spike protein, which is unique for SARS-COV-2, preferentially shifts the ensemble of α-synuclein monomer toward rod-like fibril seeding conformations and, at the same time, differentially stabilizes this polymorph over the competing twister-like structure. Our results are compared with earlier work relying on a different protein fragment that is not specific for SARS-COV-2.
Microfluidic system for particle manipulation based on swirl
Authors: Ou Zhiming , Zhang Qin , Hu Shuai , Dang Yanping
Published: July 2023

This paper proposes a microfluidic system for particle manipulation, which is comprised of a microfluidic chip, a driving device, a manipulation dish, and associated accessories. The microfluidic chip integrates a swirl structure with three microchannels, allowing for trapping, rotating, transporting, pairing, and enriching particles with different parameters by controlling the jet velocity of each microchannel. The driving device is mainly constructed with three push–pull syringe pumps to ensure the stability of the swirl flow field during manipulation. Experimental results demonstrate that the developed microfluidic system can achieve multifunctional and long-term (hours) particle manipulation.
Temporal effects of relative hunter activity on adult male white-tailed deer habitat use
Authors: Henderson Colby B. , Demarais Stephen , Strickland Bronson K. , McKinley William T. , Street Garrett M.
Published: July 2023

Context Predation risk, whether from large carnivores or humans, is a primary driver of movement and habitat selection for ungulates. Throughout much of the geographical range of white-tailed deer, predation risk during autumn and winter is driven by hunters; however, information about how deer respond to hunting pressure during a long hunting season is lacking. Aims We aimed to determine how differences in daily temporal exposure to hunting risk affected habitat selection of adult male white-tailed deer. Methods We deployed GPS collars on 42 adult male white-tailed deer during the 2017–2018 and 2018–2019 firearm hunting seasons in Mississippi, USA. GPS collars provided fine-scale spatial and temporal information regarding habitat use of our study area. Key results We showed a mismatch between what hunters and deer selected; landscape characteristics selected most by hunters were least selected by deer during the day, which we believe has never been documented. Fine-scale temporal analysis showed that deer selected for some areas (food plots) as much as five times more often during the night, when no hunting risk was present, than during the day, when risk was present. Conclusions Habitat selection by deer varies depending on the amount of risk that is present. Even in a high-risk heavily hunted area, adult male white-tailed deer can recognise external cues on the landscape, and shift habitat selection both spatially and temporally to favour areas that present less risk. Implications This study, to our knowledge, provides the first evidence that white-tailed deer actively selected for habitat characteristics that hunters were not utilising. To minimise the effectiveness of risk-avoidance behaviours used by deer, we suggest hunters moderate temporal hunting effort across time to decrease the risk to which deer are exposed, thereby minimising the response by deer.
Long ties, disruptive life events, and economic prosperity
Authors: Jahani Eaman , Fraiberger Samuel P. , Bailey Michael , Eckles Dean
Published: July 2023

Social networks shape and reflect economic life. Prior studies have identified long ties, which connect people who lack mutual contacts, as a correlate of individuals’ success within firms and places’ economic prosperity. However, we lack population-scale evidence of the individual-level link between long ties and economic prosperity, and why some people have more long ties remains obscure. Here, using a social network constructed from interactions on Facebook, we establish a robust association between long ties and economic outcomes and study disruptive life events hypothesized to cause formation of long ties. Consistent with prior aggregated results, administrative units with a higher fraction of long ties tend to have higher-income and economic mobility. Individuals with more long ties live in higher-income places and have higher values of proxies for economic prosperity (e.g., using more Internet-connected devices and making more donations). Furthermore, having stronger long ties (i.e., with higher intensity of interaction) is associated with better outcomes, consistent with an advantage from the structural diversity constituted by long ties, rather than them being weak ties per se. We then study the role of disruptive life events in the formation of long ties. Individuals who have migrated between US states, have transferred between high schools, or have attended college out-of-state have a higher fraction of long ties among their contacts many years after the event. Overall, these results suggest that long ties are robustly associated with economic prosperity and highlight roles for important life experiences in developing and maintaining long ties.
Real-space imaging of periodic nanotextures in thin films via phasing of diffraction data
Authors: Shao Ziming , Schnitzer Noah , Ruf Jacob , Gorobtsov Oleg Yu. , Dai Cheng , Goodge Berit H. , Yang Tiannan , Nair Hari , Stoica Vlad A. , Freeland John W. , Ruff Jacob P. , Chen Long-Qing , Schlom Darrell G. , Shen Kyle M. , Kourkoutis Lena F. , Singer Andrej
Published: July 2023

New properties and exotic quantum phenomena can form due to periodic nanotextures, including Moire patterns, ferroic domains, and topologically protected magnetization and polarization textures. Despite the availability of powerful tools to characterize the atomic crystal structure, the visualization of nanoscale strain-modulated structural motifs remains challenging. Here, we develop nondestructive real-space imaging of periodic lattice distortions in thin epitaxial films and report an emergent periodic nanotexture in a Mott insulator. Specifically, we combine iterative phase retrieval with unsupervised machine learning to invert the diffuse scattering pattern from conventional X-ray reciprocal-space maps into real-space images of crystalline displacements. Our imaging in PbTiO
3
/SrTiO
3
superlattices exhibiting checkerboard strain modulation substantiates published phase-field model calculations. Furthermore, the imaging of biaxially strained Mott insulator Ca
2
RuO
4
reveals a strain-induced nanotexture comprised of nanometer-thin metallic-structure wires separated by nanometer-thin Mott-insulating-structure walls, as confirmed by cryogenic scanning transmission electron microscopy (cryo-STEM). The nanotexture in Ca
2
RuO
4
film is induced by the metal-to-insulator transition and has not been reported in bulk crystals. We expect the phasing of diffuse X-ray scattering from thin crystalline films in combination with cryo-STEM to open a powerful avenue for discovering, visualizing, and quantifying the periodic strain-modulated structures in quantum materials.
Room temperature operated flexible La-ZnO/MWCNTs sensor for ppb level carbon monoxide detection
Authors: Verma Gulshan , Pandey Vikas , Islam Monsur , Kumar Mahesh , Gupta Ankur
Published: July 2023

The advancement of gas sensors with ppb level concentration experiences profound challenges. In this research, Lanthanum (La)-Zinc Oxide (ZnO)/multi-walled carbon nanotubes (MWCNTs) composites were successfully fabricated and loaded on a flexible polyimide substrate where interdigitated electrodes (thickness: 300 µm and spacing: 300 µm) were prepared using a laser carbonation technique for room temperature (RT) carbon monoxide (CO) gas detection. The synthesized composites were characterized using scanning electron microscopy, energy dispersive x-ray spectroscopy, UV–visible spectrophotometry, x-ray diffraction, and Fourier transform infrared spectroscopy. When compared to the La-ZnO composite, the addition of MWCNTs on the synthesized composite-based sensor exhibited ∼8 times higher response than La-ZnO to 100 ppm CO at 27 °C. The response of the La-ZnO/MWCNTs composite sensors to 20 ppm CO was tested at six different relative humidity (RH) levels ranging from 0% to 90% in the increments of 20% RH. These sensors exhibited humidity tolerant properties, as evidenced by their responses to different humidity levels. Even when exposed to 90% RH, the sensor only showed ∼13% reduction in response compared to 0% RH, indicating that it is a humidity tolerant sensor. Furthermore, the La-ZnO/MWCNTs sensor has excellent selectivity and can detect low CO concentrations of 100 ppb. As a result, the proposed high-performance flexible sensor has a lot of potential for use in wearable devices to sense CO gas at RT for trace level detection.
Shear flexoelectricity of alcoholic liquids with low viscosity
Authors: Zhang Shuwen , Ji Hui , Liu Kaiyuan , Li Yifan , Xu Minglong
Published: July 2023

Flexoelectricity in solid dielectric materials has been researched and adopted in applications due to its advantages of size dependence, non-limitation of temperature, and wide range of material selection and mechanical designs. Flexoelectricity in dielectric liquids is also important due to its advantages, but few researches have been applied due to the absence of theoretical and experimental methods. In this study, a series of alcoholic liquids with low viscosity values are theoretically predicted and experimentally verified, which are manipulated by the relative permittivity, initial dipole moment density, value and length of liquids. This study reveals a micro-scale electromechanical procedure for shear flexoelectricity in liquid alcohols and helps in predicting the flexoelectric response of dielectric liquids with low viscosity.
Local measures of fluctuations in inhomogeneous liquids: statistical mechanics and illustrative applications
Authors: Eckert Tobias , Stuhlmüller Nico C X , Sammüller Florian , Schmidt Matthias
Published: July 2023

We show in detail how three one-body fluctuation profiles, namely the local compressibility, the local thermal susceptibility, and the reduced density, can be obtained from a statistical mechanical many-body description of classical particle-based systems. We present several different and equivalent routes to the definition of each fluctuation profile, facilitating their explicit numerical calculation in inhomogeneous equilibrium systems. This underlying framework is used for the derivation of further properties such as hard wall contact theorems and novel types of inhomogeneous one-body Ornstein–Zernike equations. The practical accessibility of all three fluctuation profiles is exemplified by grand canonical Monte Carlo simulations that we present for hard sphere, Gaussian core and Lennard–Jones fluids in confinement.
Impact of shield location on staff and caregiver dose rates for I-131 radiopharmaceutical therapy patients
Authors: Bellamy M , Chu B , Serencsits B , Quinn B , Prasad K , Altamirano J , Williamson M , Miodownik D , Abrahams N , Chen F , Bierman D , Wutkowski M , Carter L , Dauer L
Published: July 2023

The goal of this study is to investigate the effect of the location and width of a single lead shield on the dose rate of staff and caregivers in a hospital room with an I-131 patient. The best orientation of the patient and caregiver relative to the shield was determined based on minimizing staff and caregiver radiation dose rates. Shielded and unshielded dose rates were simulated using a Monte Carlo computer simulation and validated using real-world ionisation chamber measurements. Based on a radiation transport analysis using an adult voxel phantom published by the International Commission on Radiological Protection, placing the shield near the caregiver yielded the lowest dose rates. However, this strategy reduced the dose rate in only a tiny area of the room. Furthermore, positioning the shield near the patient in the caudal direction provided a modest dose rate reduction while shielding a large room area. Finally, increased shield width was associated with decreasing dose rates, but only a four-fold dose-rate reduction was observed for standard width shields. The recommendations of this case study may be considered as potential candidate room configurations where radiation dose rates are minimized, however these findings must be weighed against additional clinical, safety, and comfort considerations.
A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning
Authors: Xiong Zhipeng , Yu Yifeng , Chen Huan , Bai Lichun
Published: July 2023

Diamond-like carbon (DLC) films have broad application potential due to their high hardness, high wear resistance, and self-lubricating properties. However, considering that DLC films are micron-scale, neither finite element methods nor macroscopic experiments can reveal their deformation and failure mechanisms. Here we propose a coarse-grained molecular dynamics (CGMD) approach which expands the capabilities of molecular dynamics simulations to uniaxial tensile behavior of DLC films at a higher scale. The Tersoff potential is modified by high-throughput screening calculations for CGMD. Given this circumstance, machine learning (ML) models are employed to reduce the high-throughput computational cost by 86%, greatly improving the efficiency of parameter optimization in second- and fourth-order CGMD. The final obtained coarse-grained tensile curves fit well with that of the all-atom curves, showing that the ML-based CGMD method can investigate DLC films at higher scales while saving a large number of computational resources, which is important for promoting the research and production of high-performance DLC films.
A study on the pesticides-loading capacity of dendritic fibrous nano silica synthesized from 1-pentanol-water microemulsion with a low oil-water ratio
Authors: Liu Kai , Liu Xuexue , Chen Jian , Wang Xingli , Zhang Weiguo
Published: July 2023

Dendritic fibrous nano silica (DFNS) represents an optimal carrier material for pesticide constituents, due to its radial accessibility channels and high specific surface area. A low-energy methodology for synthesizing DFNS at a low volume ratio of oil to water is provided by employing 1-pentanol as the oil solvent in the microemulsion synthesis system, renowned for its remarkable stability and exceptional solubility. The DFNS@KM nano-pesticide was fabricated using a diffusion supported loading (DiSupLo) method and kresoxim-methyl (KM) as the template drug. Findings from Fourier-transform infrared spectroscopy, XRD, thermogravimetric, differential thermal analysis, and Brunauer–Emmet–Teller analyzes revealed the physical adsorption of KM onto the synthesized DFNS without any chemical bonding, with KM mainly existing in an amorphous state within the channels. High-performance liquid chromatography measurements demonstrated that only the loading amount of DFNS@KM was primarily dependent on the KM to DFNS ratio, with minimal effects observed from loading temperature and time. The loading amount and encapsulation efficiency of DFNS@KM were found to be 63.09% and 84.12%, respectively. Furthermore, DFNS effectively prolonged the release of KM, with a cumulative release rate of 85.43% over 180 h. The successful loading of pesticide components into DFNS synthesized with a low oil-to-water ratio provides theoretical support for the industrialization of nano-pesticides, with significant implications for enhancing pesticide utilization, reducing pesticide dosage, augmenting agricultural efficiency, and promoting sustainable agricultural development.
Observation of proton modulations in laser–solid interaction
Authors: Krishnamurthy S , Chintalwad S , Robinson A P L , Trines R M G M , Ramakrishna B
Published: July 2023

We report on an experimental investigation into proton acceleration from the interaction of an intense laser pulse, with an intensity of about 1020 W cm−2, with a thin foil of aluminum, titanium and gold of thickness 2 µm. Protons are accelerated via the TNSA mechanism from the rear surface of the target and, in addition, protons accelerated from the front surface are also detected on the radio chromic films. Hollow proton rings could be seen on the radio chromic films, corresponding to 1–3 MeV protons. The protons from the front surface are driven into the target and directed towards the rear side of the target by the Kilotesla magnetic fields generated from the laser plasma. 2D particle-in-cell simulations predict an increase in the flux of lower energy protons similar to experimental observations and also show strong magnetic field structures in the laser–target interaction region.
Pulse shape measurements for neutron/gamma discrimination using the TOFPET2 ASIC
Authors: Weinfurther K. , Marleau P. , Sweany M.
Published: July 2023

Many highly pixelated organic scintillator detection systems
would benefit from independent readout of each scintillator
pixel. Recent advances in Silicon Photomultiplier (SiPM) technology
makes this goal feasible, however the data acquisition from
potentially hundreds or thousands of channels requires a low-cost
and compact solution. For pixelated neutron detection with organic
scintillators, the capability to distinguish between neutron and
gamma interactions using Pulse Shape Discrimination (PSD) is
required along with pulse charge and time of arrival. The TOFPET2
ASIC from PETsys Electronics is a 64-channel readout chip providing
pulse time and charge integration measurements from SiPMs, and is
specifically designed for time-of-flight positron-emission
tomography. Using an 8 × 8 array of
6 mm × 6 mm J-series SiPMs from SensL/OnSemi
(ArrayJ-60035-64P-PCB), we have studied the energy and PSD
performance of the TOFPET2 ASIC using a 4 × 4 array of
6 mm × 6 mm × 30 mm 
trans-Stilbene crystals from Inrad Optics and a custom SiPM
routing board from PETsys Electronics. Using a time-over-threshold
method, we measure a maximum PSD figure-of-merit of approximately
1.2 at 478 keV (the Compton edge of 662 keV) for a J-series SiPM
operating at an over-voltage of 3V.
Calibration of photomultiplier tubes
Authors: Kalousis L.N.
Published: July 2023

The purpose of the present article is to demonstrate the calibration of photomultipliers
with a gaussian single photoelectron response using a numerical method based on the Discrete
Fourier Transform (DFT). Conventional techniques, commonly employed in the literature, use
approximate models or brute force numerical calculations of the convolution integrals that lead to
the charge response function of the photomultiplier, SR
(x). In this publication, we explain
how a truncated gaussian model for the single photoelectron amplification can lead to rigorous
results if one leans on the DFT approach. The distinct feature of this procedure is that SR
(x) 
is calculated to all orders in the Poisson mean μ that characterizes the light intensity and
no approximations are needed. This scheme was applied to the calibration of the Hamamatsu R7081
photomultiplier tube and a comparison of the DFT approach with the more standard numerical
integration method is also presented. Last, toy Monte Carlo data were analyzed for different
values of μ to understand the precision of the DFT method.
Probing the potential toxicity of trimetazidine by characterizing its interaction with human serum albumin
Authors: Barseem Aya , Belal Fathalla , Mabrouk Mokhtar , Hammad Sherin , Ahmed Hytham
Published: July 2023

The small molecular drugs pharmacodynamics and pharmacokinetics could be affected by human serum albumin (HSA) transport, so we studied the interaction between HSA and the widely used anti-ischemic agent, trimetazidine (TMZ), using different approaches. As shown by synchronous fluorescence spectroscopy, the interaction affects the microenvironment confirmation around tyrosine residues. The site-competitive experiments showed that TMZ had an affinity toward subdomain III A (site II) of HSA. The enthalpy and entropy changes (ΔH and ΔS), which were 37.75 and 0.197 K J mol−1, respectively, showed that the predominant intermolecular interactions are hydrophobic forces. According to FTIR research, the interaction between HSA and TMZ caused polypeptide carbonyl-hydrogen bonds to rearrange. The HSA esterase enzyme activity was decreased with TMZ. Docking analysis confirmed the site-competitive experiments and thermodynamic results. This study demonstrated that TMZ interacted with HSA, and the structure and function of HSA were influenced by TMZ. This study could aid in understanding the pharmacokinetics of TMZ and provide basic data for safe use.
A computationally-inexpensive strategy in CT image data augmentation for robust deep learning classification in the early stages of an outbreak
Authors: Hou Yikun , Navarro-Cía Miguel
Published: July 2023

Coronavirus disease 2019 (COVID-19) has spread globally for over three years, and chest computed tomography (CT) has been used to diagnose COVID-19 and identify lung damage in COVID-19 patients. Given its widespread, CT will remain a common diagnostic tool in future pandemics, but its effectiveness at the beginning of any pandemic will depend strongly on the ability to classify CT scans quickly and correctly when only limited resources are available, as it will happen inevitably again in future pandemics. Here, we resort into the transfer learning procedure and limited hyperparameters to use as few computing resources as possible for COVID-19 CT images classification. Advanced Normalisation Tools (ANTs) are used to synthesise images as augmented/independent data and trained on EfficientNet to investigate the effect of synthetic images. On the COVID-CT dataset, classification accuracy increases from 91.15% to 95.50% and Area Under the Receiver Operating Characteristic (AUC) from 96.40% to 98.54%. We also customise a small dataset to simulate data collected in the early stages of the outbreak and report an improvement in accuracy from 85.95% to 94.32% and AUC from 93.21% to 98.61%. This study provides a feasible Low-Threshold, Easy-To-Deploy and Ready-To-Use solution with a relatively low computational cost for medical image classification at an early stage of an outbreak in which scarce data are available and traditional data augmentation may fail. Hence, it would be most suitable for low-resource settings.
Chemical synthesis of oligosaccharide derivatives with partial structure of β1-3/1-6 glucan, using monomeric units for the formation of β1-3 and β1-6 glucosidic linkages
Authors: Ota Tomoya , Saburi Wataru , Komba Shiro , Mori Haruhide
Published: July 2023

β1-3/1-6 Glucans, known for their diverse structures, comprise a β1-3-linked main chain and β1-6-linked short branches. Laminarin, a β1-3/1-6 glucan extracted from brown seaweed, for instance, includes β1-6 linkages even in the main chain. The diverse structures provide various beneficial functions for the glucan. To investigate the relationship between structure and functionality, and to enable the characterization of β1-3/1-6 glucan-metabolizing enzymes, oligosaccharides containing the exact structures of β1-3/1-6 glucans are required. We synthesized the monomeric units for the synthesis of β1-3/1-6 mixed-linked glucooligosaccharides. 2-(Trimethylsilyl)ethyl 2-O-benzoyl-4,6-O-benzylidene-β-d-glucopyranoside served as an acceptor in the formation of β1-3 linkages. Phenyl 2-O-benzoyl-4,6-O-benzylidene-3-O-(tert-butyldiphenylsilyl)-1-thio-β-d-glucopyranoside and phenyl 2,3-di-O-benzoyl-4,6-di-O-levulinyl-1-thio-β-d-glucopyranoside acted as donors, synthesizing acceptors suitable for the formation of β1-3- and β1-6-linkages, respectively. These were used to synthesize a derivative of Glcβ1-6Glcβ1-3Glcβ1-3Glc, demonstrating that the proposed route can be applied to synthesize the main chain of β-glucan, with the inclusion of both β1-3 and β1-6 linkages.
Boost of innate immunity cytokines as biomarkers of response to extracorporeal photopheresis in patients with leukaemic cutaneous T-cell lymphoma
Authors: Tsai Yi-Chien , Schlaepfer Tanja , Ignatova Desislava , Chang Yun-Tsan , Valaperti Alan , Amarov Boyko , Blanchard Gabriela , Pehr Kevin , Vonow-Eisenring Maya , Urosevic-Maiwald Mirjana , Hoetzenecker Wolfram , Pascolo Steve , Iselin Christoph , Fassnacht Christina  , Dimitriou Florentia , Bobrowicz Malgorzata , Guenova Emmanuella
Published: July 2023

Background

Extracorporeal photopheresis (ECP) has emerged as a systemic first-line immunomodulatory therapy in leukaemic cutaneous T-cell lymphoma (L-CTCL) and is now beginning to be utilized in other T-cell-mediated diseases. Although ECP has been used for nearly 30 years, its mechanisms of action are not sufficiently understood, and biomarkers for response are scarce.

Objectives

We aimed to investigate the immunomodulatory effects of ECP on cytokine secretion patterns in patients with L-CTCL, to help elucidate its mechanism of action.

Methods

A total of 25 patients with L-CTCL and 15 healthy donors (HDs) were enrolled in this retrospective cohort study. Concentrations of 22 cytokines were simultaneously quantified by using multiplex bead-based immunoassays. Neoplastic cells in patients’ blood were evaluated by flow cytometry.

Results

Firstly, we observed a distinct cytokine profile pattern difference between L-CTCLs and HDs. There was a significant loss of tumour necrosis factor (TNF)-α, and significant increase of interleukins (IL)-9, IL-12 and IL-13 in the sera of patients with L-CTCL compared with HDs. Secondly, patients with L-CTCL who received ECP were classified as treatment responders and nonresponders according to the quantitative reduction of malignant burden in their blood. We evaluated cytokine levels in culture supernatants from patients’ peripheral blood mononuclear cells (PBMCs) at baseline and 27 weeks after ECP initiation. Strikingly, PBMCs purified from ECP responders released statistically higher concentrations of innate immune cytokines IL-1α, IL-1β, granulocyte–macrophage colony-stimulating factor (GM-CSF) and TNF-α in comparison with ECP nonresponders. In parallel, responders showed clearance of erythema, reduction of malignant clonal T cells in the blood, and a potent boost of relevant innate immune cytokines in individual patients with L-CTCL.

Conclusions

Taken together, our results demonstrate that ECP stimulates the innate immune network, and facilitates redirection of the tumour-biased immunosuppressive microenvironment towards proactive antitumour immune responses. The alterations of IL-1α, IL-1β, GM-CSF and TNF-α can be used as biomarkers of response to ECP in patients with L-CTCL.