bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations
Authors: Jaykhedkar Namrata , Bystrický Roman , Sýkora Milan , Bučko Tomáš 
Published: January 2024

A thermally driven needle-like (NL) to distorted perovskite (DP) phase transition in SrZrS3 was investigated by means of ab initio free energy calculations accelerated by machine learning. As a first step, a systematic screening of the methods to include long-range interactions in semilocal density functional theory Perdew–Burke–Ernzerhof calculations was performed. Out of the ten correction schemes tested, the Tkatchenko–Scheffler method with iterative Hirshfeld partitioning method was found to yield the best match between calculated and experimental lattice geometries, while predicting the correct order of stability of NL and DP phases at zero temperature. This method was then used in free energy calculations, performed using several approaches, so as to determine the effect of various anharmonicity contributions, such as the anisotropic thermal lattice expansion or the thermally induced internal structure changes, on the phase transition temperature (TNP→DP). Accounting for the full anharmonicity by combining the NPT molecular dynamics data with thermodynamic integration with harmonic reference provided our best estimate of TNL→DP = 867 K. Although this result is ∼150 K lower than the experimental value, it still provides an improvement by nearly 300 K compared to the previous theoretical report by Koocher et al. [Inorg. Chem. 62, 11134–11141 (2023)].
A bearing fault diagnosis method with improved symplectic geometry mode decomposition and feature selection
Authors: Chen Shengfan , Zheng Xiaoxia 
Published: January 2024

Abstract
A rolling bearing fault diagnosis method based on improved symplectic geometry mode decomposition (SGMD) and feature selection was proposed to solve the problem of low fault identification due to the influence of noise on early bearing fault features. First, the SGMD SGMD is improved to enhance its robustness in decomposing signals with noise, then the time domain, frequency domain, and time-frequency features of each symplectic geometric component are extracted as feature vectors. Second, a comprehensive feature selection strategy is proposed to select the optimal subset of features that are conducive to fault classification. Finally, considering the problem of low classification accuracy of a single machine learning model, the AdaBoost-WSO-SVM model is constructed for fault classification using the AdaBoost algorithm of integrated learning. Experimental decomposition of complex signals with noise indicates that the improved SGMD is more effective compared to traditional SGMD. Subsequently, multiple experiments were conducted using the bearing datasets from Case Western Reserve University (CWRU) and Jiangnan University (JNU). The experimental results reveal that, after comprehensive feature selection and ensemble learning pattern recognition experiments on the CWRU dataset, the average accuracy of fault diagnosis can reach 99.67%. On the JNU dataset, the proposed fault diagnosis method achieves an average accuracy of 95.03%. This suggests that, compared to other feature selection methods and classification models, the proposed approach in this paper exhibits higher accuracy and generalization capabilities.
Defining ferroelectric characteristics with reversible piezoresponse: PUND switching spectroscopy PFM characterization
Authors: Alikin Denis , Safina Violetta , Abramov Alexander , Slautin Boris , Shur Vladimir , Pavlenko Anatoly , Kholkin Andrei 
Published: January 2024

Abstract
Detecting ferroelectricity at micro- and nanoscales is crucial for advanced nanomaterials and materials with complicated topography. Switching spectroscopy piezoresponse force microscopy (SSPFM), which involves measuring piezoelectric hysteresis loops via a scanning probe microscopy tip, is a widely accepted approach to characterize polarization reversal at the local scale and confirm ferroelectricity. However, the local hysteresis loops acquired through this method often exhibit unpredictable shapes, a phenomenon often attributed to the influence of parasitic factors such as electrostatic forces and current flow. Our research has uncovered that the deviation in hysteresis loop shapes can be caused by spontaneous backswitching occurring after polarization reversal. Moreover, we’ve determined that the extent of this effect can be exacerbated when employing inappropriate SSPFM waveform parameters, including duration, frequency, and AC voltage amplitude. Notably, the conventional ‘pulse-mode’ SSPFM method has been found to intensify spontaneous backswitching. In response to these challenges, we have redesigned SSPFM approach by introducing the positive up-negative down (PUND) method within the ‘step-mode’ SSPFM. This modification allows for effective probing of local piezoelectric hysteresis loops in ferroelectrics with reversible piezoresponse while removing undesirable electrostatic contribution. This advancement extends the applicability of the technique to a diverse range of ferroelectrics, including semiconductor ferroelectrics and relaxors, promising a more reliable and accurate characterization of their properties.
Integration of epitaxial LiNbO3 thin films with silicon technology
Authors: Bartasyte Ausrine , Oliveri Stefania , Boujnah Sondes , Margueron Samuel , Bachelet Romain , Saint-Girons Guillaume , Albertini David , Gautier Brice , Boulet Pascal , Nuta Ioana , Blanquet Elisabeth , Astié Vincent , Decams Jean-Manuel 
Published: January 2024

Abstract
Development of bulk acoustic wave filters with ultra-wide pass bands and operating at high frequencies for 5th and 6th generation telecommunication applications and micro-scale actuators, energy harvesters and sensors requires lead-free piezoelectric thin films with high electromechanical coupling and compatible with Si technology. In this paper, the epitaxial growth of 36°Y-X and 30°X-Y LiNbO3 films by direct liquid injection chemical vapour deposition on Si substrates by using epitaxial SrTiO3 layers, grown by molecular beam epitaxy, has been demonstrated. The stability of the interfaces and chemical interactions between SrTiO3, LiNbO3 and Si were studied experimentally and by thermodynamical calculations. The experimental conditions for pure 36°Y-X orientation growth have been optimized. The piezoelectricity of epitaxial 36°Y-X LiNbO3/SrTiO3/Si films was confirmed by means of piezoelectric force microscopy measurements and the ferroelectric domain inversion was attained at 85 kV.cm−1 as expected for the nearly stoichiometric LiNbO3. According to the theoretical calculations, 36°Y-X LiNbO3 films on Si could offer an electromechanical coupling of 24.4% for thickness extension excitation of bulk acoustic waves and a comparable figure of merit of actuators and vibrational energy harvesters to that of standard PbZr1−x
Ti
x
O3 films.
Quantitative pulsatility measurements using 3D dynamic ultrasound localization microscopy
Authors: Bourquin Chloé , Porée Jonathan , Rauby Brice , Perrot Vincent , Ghigo Nin , Belgharbi Hatim , Bélanger Samuel , Ramos-Palacios Gerardo , Cortes Nelson , Ladret Hugo , Ikan Lamyae , Casanova Christian , Lesage Frédéric , Provost Jean 
Published: January 2024

Abstract
A rise in blood flow velocity variations (i.e. pulsatility) in the brain, caused by the stiffening of upstream arteries, is associated with cognitive impairment and neurodegenerative diseases. The study of this phenomenon requires brain-wide pulsatility measurements, with large penetration depth and high spatiotemporal resolution. The development of dynamic ultrasound localization microscopy (DULM), based on ULM, has enabled pulsatility measurements in the rodent brain in 2D. However, 2D imaging accesses only one slice of the brain and measures only 2D-projected and hence biased velocities . Herein, we present 3D DULM: using a single ultrasound scanner at high frame rate (1000–2000 Hz), this method can produce dynamic maps of microbubbles flowing in the bloodstream and extract quantitative pulsatility measurements in the cat brain with craniotomy and in the mouse brain through the skull, showing a wide range of flow hemodynamics in both large and small vessels. We highlighted a decrease in pulsatility along the vascular tree in the cat brain, which could be mapped with ultrasound down to a few tens of micrometers for the first time. We also performed an intra-animal validation of the method by showing consistent measurements between the two sides of the Willis circle in the mouse brain. Our study provides the first step towards a new biomarker that would allow the detection of dynamic abnormalities in microvessels in the brain, which could be linked to early signs of neurodegenerative diseases.
Motion artifact correction in cardiac CT using cross-phase temporospatial information and synergistic attention gate and spatial transformer sub-networks
Authors: Gong Hao , Ahmed Zaki , Chang Shaojie , Koons Emily K , Thorne Jamison E , Rajiah Prabhakar , Foley Thomas A , Fletcher Joel G , McCollough Cynthia H , Leng Shuai 
Published: January 2024

Abstract

Objectives. To improve quality of coronary CT angiography (CCTA) images using a generalizable motion-correction algorithm. Approach. A neural network with attention gate and spatial transformer (ATOM) was developed to correct coronary motion. Phantom and patient CCTA images (39 males, 32 females, age range 19–92, scan date 02/2020 to 10/2021) retrospectively collected from dual-source CT were used to create training, development, and testing sets corresponding to 140- and 75 ms temporal resolution, with 75 ms images as labels. To test generalizability, ATOM was deployed for locally adaptive motion-correction in both 140- and 75 ms patient images. Objective metrics were used to assess motion-corrupted and corrected phantom and patient images, including structural-similarity-index (SSIM), dice-similarity-coefficient (DSC), peak-signal-noise-ratio (PSNR), and normalized root-mean-square-error (NRMSE). In objective quality assessment, ATOM was compared with several baseline networks, including U-net, U-net plus attention gate, U-net plus spatial transformer, VDSR, and ResNet. Two cardiac radiologists independently interpreted motion-corrupted and -corrected images at 75 and 140 ms in a blinded fashion and ranked diagnostic image quality (worst to best: 1–4, no ties). Main results. ATOM improved quality metrics (p < 0.05) before/after correction: in phantom, SSIM 0.87/0.95, DSC 0.85/0.93, PSNR 19.4/22.5, NRMSE 0.38/0.27; in patient images, SSIM 0.82/0.88, DSC 0.88/0.90, PSNR 30.0/32.0, NRMSE 0.16/0.12. ATOM provided more consistent improvement of objective image quality, compared to the presented baseline networks. The motion-corrected images received better ranks than un-corrected at the same temporal resolution (p < 0.05): 140 ms images 1.65/2.25, and 75 ms images 3.1/3.2. The motion-corrected 75 ms images received the best rank in 65% of testing cases. A fair-to-good inter-reader agreement was observed (Kappa score 0.58). Significance. ATOM reduces motion artifacts, improving visualization of coronary arteries. This algorithm can be used to virtually improve temporal resolution in both single- and dual-source CT.
Ultralong-lasting plasma-activated water: production and control mechanisms
Authors: Ran Congfu , Zhou Xiongfeng , Wang Zhiyong , Liu Kun , Ostrikov Kostya (Ken) 
Published: January 2024

Abstract
Despite the rapidly growing interest stemming from the broad-spectrum, high inactivation capacity, and environmental friendliness of the plasma-activated water (PAW), practical applications are limited because of the PAW’s short lifetime. While low-temperature storage can extend the lifetime, but the freezing and thawing processes are energy- and labor-intense and are generally not suitable for large-scale applications such as environmental and biomedical disinfection. This work addresses this issue by developing the ultra-long-life PAW at room temperature. The innovative approach is based on using DC needle-water discharges, wherein the gaseous products are blown out and absorbed separately by a gas flow. By simply adjusting the voltage and gas flow rates, two distinctive types of PAW with acidic hydrogen peroxide and nitrite as the main products are produced and separated in the discharge chamber and gas bubbling chamber. Intentional mixing of these two PAWs causes a chain chemical reaction dominated by peroxynitrite (ONOOH). This reaction can generate a variety of short-lived reactive species, thereby achieving the ultralong-lasting PAW with very stable bactericidal ability. This study further demonstrates the ability to effectively control the reaction products in both chambers and provides insights into the secondary activation mechanism of short-lived reactive species stimulated by ONOOH.
Deformation control method for active shape morphing lattice structure using topology optimization approach
Authors: Xu Bo , Gu Xiaojun , Wang Jun , Zhang Yahui , Zhu Jihong , Zhang Weihong 
Published: January 2024

Abstract
This study introduces an active shape-morphing lattice structure along with a method for controlling its deformation. A shape memory alloys (SMA) based smart lattice unit cell is proposed, this smart lattice unit cell is capable of accomplishing three distinct types of basic deformations by activating various SMA actuators through heating. By assembling these smart lattice unit cells, an entire structure can be constructed, which can undergo various modes of deformation through the activation of different actuators. To assess the deformation effects, a 3D printed active shape morphing lattice structure model is employed. Furthermore, a deformation control method for active shape morphing lattice structure using topology optimization approach is established. The optimization model takes into account both energy consumption and structural deformation errors. To illustrate the application of this approach, a numerical example involving an airfoil structure with bending deformation is presented. The desired deformation is attained with minimal energy consumption and only a 1% margin of error in deformation.
Free-surface proximity induced bistability and semi-semicoherency in precipitation systems
Authors: Raghavendra R M , Subramaniam Anandh , Iyer Ganesh 
Published: January 2024

Abstract
In systems without a ‘high misfit’ and in the early stage of growth, the precipitates tend to remain coherent with the parent matrix. On further growth beyond a critical size (r*), the precipitates undergo a coherent to semi-coherent transition by formation of interfacial misfit dislocation loops to minimize the total strain energy of the system. The variation of r* with domain size has been studied and the concept of re-entrant interface transition to the coherent state was demonstrated in finite crystals. Dislocations can exist in a state of mechanical equilibrium; but are thermodynamically metastable. In the proximity of ‘interfaces’ dislocations experience a configurational force. The current work pertains to study the stability of an interfacial misfit dislocation loop in the proximity of a free-surface; wherein we evaluate configurational effects in a semi-infinite body. The Cu-2 wt%γFe alloy is used as a model system in this study. In this work we: (i) demonstrate the stabilization of the coherent state (divergence of r*), induced by the proximity of the free-surface; (ii) discover the existence of bistability in materials at the microstructural scale, resulting from the destabilization of the equatorial position of the dislocation loop and arising from symmetry breaking in climb of the interfacial loop due to the vicinity of a free-surface. (iii) identify regimes of ‘equi-bistablity’ and regions with asymmetry in energy wells, (iv) establish the existence of a ‘semi’-semicoherent state. Here, one specific system has been chosen to illustrate the effects; however, we expect the conclusions to have a broader applicability.
Ciliary neurotrophic factor mediated growth of retinal ganglion cell axons on PGS/PCL scaffolds
Authors: Behtaj Sanaz , Karamali Fereshteh , Najafian Samaneh , Masaeli Elahe , Rybachuk Maksym 
Published: January 2024

Abstract
Ciliary neurotrophic factor (CNTF) promotes survival and/or differentiation of a variety of neuronal cells including retinal ganglion cells (RGCs). Delivery of CNTF requires a suitable medium capable of mediating diffusion and premature release of CNTF within the target tissue. Polymeric tissue-engineered scaffolds have been readily used as substrates for cell transplantation, expansion, and differentiation and, as carriers of cell growth factors. Their functions to CNTF release for RGC proliferation have remained so far unexplored, especially to CNTF affinity to the scaffold and subsequent RGC fate. Electrospun poly(glycerol sebacate)/poly(ϵ-caprolactone) (PGS/PCL) biopolymer scaffolds have recently shown promising results in terms of supporting regeneration of RGC neurites. This work explores covalent immobilization of CNTF on PGS/PCL scaffold and the way immobilised CNTF mediates growth of RGC axons on the scaffold. An ex-vivo three-dimensional model of rodent optic nerve on PGS/PCL revealed that RGC explants cultured in CNTF mediated environment increased their neurite extensions after 20 d of cell culture employing neurite outgrowth measurements. The CNTF secretion on PGS/PCL scaffold was found bio-mimicking natural extracellular matrix of the cell target tissue and, consequently, has shown a potential to improve the overall efficacy of the RGC regeneration process.
Inorganic nanocarriers for siRNA delivery for cancer treatments
Authors: Kandasamy Ganeshlenin , Maity Dipak 
Published: January 2024

Abstract
RNA interference is one of the emerging methodologies utilized in the treatment of a wide variety of diseases including cancer. This method specifically uses therapeutic RNAs (TpRNAs) like small interfering RNAs (siRNAs) to regulate/silence the cancer-linked genes, thereby minimizing the distinct activities of the cancer cells while aiding in their apoptosis. But, many complications arise during the transport/delivery of these TpRNAs that include poor systemic circulation, instability/degradation inside the body environment, no targeting capacity and also low cellular internalization. These difficulties can be overcome by using nanocarriers to deliver the TpRNAs inside the cancer cells. The following are the various categories of nanocarriers—viral vectors (e.g. lentivirus and adenovirus) and non-viral nanocarriers (self-assembling nanocarriers and inorganic nanocarriers). Viral vectors suffer from disadvantages like high immunogenicity compared to the non-viral nanocarriers. Among non-viral nanocarriers, inorganic nanocarriers gained significant attention as their inherent properties (like magnetic properties) can aid in the effective cellular delivery of the TpRNAs. Most of the prior reports have discussed about the delivery of TpRNAs through self-assembling nanocarriers; however very few have reviewed about their delivery using the inorganic nanoparticles. Therefore, in this review, we have mainly focussed on the delivery of TpRNAs—i.e. siRNA, especially programmed death ligand-1 (PD-L1), survivin, B-cell lymphoma-2 (Bcl-2), vascular endothelial growth factor and other siRNAs using the inorganic nanoparticles—mainly magnetic, metal and silica nanoparticles. Moreover, we have also discussed about the combined delivery of these TpRNAs along with chemotherapeutic drugs (mainly doxorubicin) and in vitro and in vivo therapeutic effectiveness.
Fabrication of bioactive glass/phosphorylated chitosan composite scaffold and its effects on MC3T3-E1 cells
Authors: Wenxiu Liu , Guojiang Han , Liying Qin , Wenli Dong , Baoqin Han , Liming Jin , Yan Yang 
Published: January 2024

Abstract
This study aimed to synthesize bioactive glass (BG) and phosphorylated chitosan (PCS), and fabricate a BG/PCS composite scaffold. The physical properties (mechanical strength, swelling degree, and degradation rate) of the BG/PCS scaffold were tested. The in vitro mineralization properties of composite scaffolds in simulated body fluid were investigated. MC3T3-E1 cell responses with the BG/PCS scaffold were investigated using live/dead cell staining, actin staining, alkaline phosphatase (ALP) activity, and Alizarin red staining. Our results showed that the scaffold had an inner porous structure, good swelling properties, and good degradation rate. After immersion in SBF, the scaffolds demonstrated high properties in inducing mineralization. Leaching solutions of the composite scaffolds exhibited good cytocompatibility. MC3T3-E1 cells adhered, spread, and proliferated on the scaffold. The BG/PCS composite scaffold showed osteo-inductive activity by increasing ALP activity and calcium deposition. Our results indicated that the BG/PCS scaffold had potential applications as a bone-defect repair biomaterial.
Mesoporous silica nanoparticles accommodating electrospun nanofibers as implantable local drug delivery system processed by cold atmospheric plasma and spin coating approaches
Authors: Erdoğan Nursu , Şen Karaman Didem , Yıldız Özlem , Özdemir Gizem Dilara , Ercan Utku Kürşat 
Published: January 2024

Abstract
Nanofibers (NF) and nanoparticles are attractive for drug delivery to improve the drug bioavailability and administration. Easy manipulation of NF as macroscopic bulk material give rise to potential usages as implantable local drug delivery systems (LLDS) to overcome the failures of systemic drug delivery systems such as unmet personalized needs, side effects, suboptimal dosage. In this study, poly(ethylene glycol) polyethyleneimine (mPEG:PEI) copolymer blended poly ϵ-caprolactone NFs, NFblend accommodating mesoporous silica nanoparticles (MSN) as the implantable LLDS was achieved by employing spin coating and cold atmospheric plasma (CAP) as the post-process for accommodation on NFblend. The macroporous morphology, mechanical properties, wettability, and in vitro cytocompatibility of NFblend ensured their potential as an implantable LLDS and superior features compared to neat NF. The electron microscopy images affirmed of NFblend random fiber (average diameter 832 ± 321 nm) alignments and accessible macropores before and after MSN@Cur accommodation. The blending of polymers improved the elongation of NF and the tensile strength which is attributed as beneficial for implantable LLDS. CAP treatment could significantly improve the wettability of NF observed by the contact angle changes from ∼126° to ∼50° which is critical for the accommodation of curcumin-loaded MSN (MSN@Cur) and in vitro cytocompatibility of NF. The combined CAP and spin coating as the post-processes was employed for accommodating MSN@Cur on NFblend without interfering with the electrospinning process. The post-processing aided fine-tuning of curcumin dosing (∼3 µg to ∼15 µg) per dose unit and sustained zero-order drug release profile could be achieved. Introducing of MSN@Cur to cells via LLDS promoted the cell proliferation compared to MSN@Cur suspension treatments and assigned as the elimination of adverse effects by nanocarriers by the dosage form integration. All in all, NFblend-MSN@Cur was shown to have high potential to be employed as an implantable LLDS. To the best of our knowledge, this is the first study in which mPEG:PEI copolymer blend NF are united with CAP and spin coating for accommodating nano-drug carriers, which allows for NF both tissue engineering and drug delivery applications.