bluuebunny/crossref_metadata_2025_split huggingface dataset:
Flexible framework of computing binding free energy using the energy representation theory of solution
Authors: Okita Kazuya , Maruyama Yusei , Kasahara Kento , Matubayasi Nobuyuki 
Published: January 2025

Host–guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference between the bound and dissociated states. Here, we propose a methodology to compute the binding free energy based on the energy representation (ER) theory of solution, which enables us to evaluate the free-energy difference between the systems of interest with the molecular dynamics (MD) simulations. Unlike the other free-energy methods, such as the Bennett acceptance ratio (BAR), the ER theory does not require the MD simulations for hypothetical intermediate states connecting the systems of interest, leading to reduced computational costs. By constructing the thermodynamic cycle of the binding process that is suitable for the ER theory, a robust calculation of the binding free energy is realized. We apply the present method to the self-association of N-methylacetamide in different solvents and the binding of aspirin to β-cyclodextrin (CD) in water. In the former case, the present method estimates that the binding free energy decreases as the solvent polarity decreases. This trend is consistent with the experimental finding. For the latter system, the binding free energies for the two representative CD–aspirin bound complexes, primary (P) and secondary (S) complexes, are estimated to be −5.2 ± 0.1 and −5.03 ± 0.09 kcal mol−1, respectively. These values are satisfactorily close to those from the BAR method [−4.2 ± 0.2 and −4.1 ± 0.2 kcal mol−1 for P and S, respectively]. Furthermore, the interaction-energy component analysis reveals that the van der Waals interaction between aspirin and CD dominantly contributes to the stabilization of the bound complexes, which is in harmony with the well-known binding mechanism in the CD systems.
2D Raman-THz spectroscopy of imidazolium-based ionic liquids
Authors: Shukla Saurabh , Shalit Andrey , Hamm Peter 
Published: January 2025

An investigation of the low-frequency (i.e., less than 5 THz), inter-molecular dynamics of three imidazolium-based ionic liquids—1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim][NTf2]), 1-butyl-3-methylimidazolium dicyanamide ([C4mim][DCA]), and 1-ethyl-3-methylimidazolium dicyanamide ([C2mim][DCA])—is presented using two-dimensional (2D) Raman-THz spectroscopy combined with molecular dynamics (MD) simulations. By observing an echo in the 2D Raman-THz response, the experimental results indicate that the substitution of a small [DCA]− anion with a larger [NTf2]− one leads to a substantial increase in the structural inhomogeneity of the low-frequency modes of the system. These findings are corroborated by MD simulations, comparing the experimentally observed echo decay times to those of a computed velocity echo. The comparison suggests that the echo decay time reflects the instantaneous amount of structural order related to the charge alternation network, which is enhanced for the ionic liquid with the larger anion.
Measurement of capillarity using oblique plates as a function of the separation angle, temperature and glycerol concentration in water
Authors: Cortés S , Fajardo F 
Published: January 2025

Abstract
Capillarity refers to the ability of a liquid to move within narrow spaces such as tubes and pores with reduced diameters or between two oblique plates with a very small angle between them. It is well known that the height a liquid can reach due to capillarity is directly related to the values of the surface tension, the density, and the contact angle. In this investigation, a study is conducted on the dependence of these properties on the glycerol concentration in an aqueous solution and on the water temperature. The experimental device used is a capillary formed by two oblique glass plates, which allows for the direct observation of the liquid height variation as a function of the separation angle between the plates. This phenomenon is studied using Jurin’s law, widely used in the study of capillarity. The results are explained using the Connors–Wright surface tension model and the Eötvös rule. The experiment is very low cost and easy to implement in undergraduate science laboratories, making it useful for exploring the capillarity phenomenon of liquids.
Five-layer gradient structures for improved energy storage performances on the basis of sandwich framework
Authors: Yang Qi , Zhu Jiujun , Hou Yafei , Zhang Qixiong , Cuan Jing , Li Weiping 
Published: January 2025

Abstract
High energy storage performances in multilayer nanocomposites are crucial for the advancement of modern electronic and power systems. However, the large dielectric contrast between adjacent layers leads to an uneven electric field distribution, which hampers the potential for further increasing their energy storage performances. Herein, five-layer gradient-structured nanocomposites were designed and fabricated based on previous sandwich framework by introducing transition layers between the outmost insulation layer and the inner polarization layer. Meanwhile, the volume fraction of the polarization layer maintains the same in the two frameworks to minimize adverse effects on polarizations. Experimental and simulation results show that the transition layer is able to effectively reduce dielectric contrast that alleviates electric field distortion and increases two extra interlayer interfaces to prolong breakdown paths, leading to an improved E
b. In addition, Ni(OH)2 nanosheets could further hinder the breakdown path to suppress leakage current and prevent premature breakdown. As a result, the optimal nanocomposite with x= 60 achieves an energy density of 25.9 J cm−3 at 663.6 MV m−1, with an efficiency of 80%. This approach provides a promising design for advanced dielectric nanocomposites.
A robot in-place geometric model reconstruction method for additive manufacturing parts by fusing 3D scanner measuring data
Authors: Lei Guoqing , Wang Sicong , Li Jiajing , Lu Lei , Zhang Lei , Sun Lining 
Published: January 2025

Abstract
Geometric model reconstruction of additive manufacturing (AM) parts based on in-place measurement (IPM) is meaningful in realizing the robotic post-processing of AM parts. However, the low motion accuracy of the robot and the low efficiency of the IPM system restrict the development of the in-place model reconstruction. This paper presents a reconstruction method that integrates the 3D scanner and the robotic IPM system to improve the accuracy and efficiency of the model reconstruction. First, considering the measurement errors in the robotic IPM system, an error correction model is developed by measuring the calibration ball (CB) at the boundary of the measurement space. For each CB, a modified correction matrix (MCM) is constructed based on measurement data and geometric parameters of the CB to compensate for measurement errors. Second, a CB in the measurement space is measured, and the MCMs of each CB at the boundary are combined using the neural network model. Based on the measurement data of the CB, a geometric error correction model for the entire measurement space is developed, which corrects the spatial distribution of geometric errors in the robotic IPM system and enhances its accuracy within the measurement space. Finally, a local motion algorithm based on IPM data is proposed to calibrate the large volume of point cloud data from a 3D scanner. A high-precision model of AM parts is quickly reconstructed by fusing the few high-accuracy robotic IPM data with the large volume of low-accuracy point cloud data obtained by the 3D scanner. In order to verify the effectiveness of the method proposed in this paper, the measurement experiments on the CB are conducted. The results show that the model reconstruction accuracy can reach 0.06 mm compared with point cloud data obtained by the 3D scanner. The AM concave and convex parts are measured and the manufacturing geometric accuracy is analyzed by the proposed method. Compared to the digital model, the maximum deviation of the AM concave part is 1.3864 mm, and the maximum deviation of the AM convex part is 1.6802 mm.
A tool wear monitoring method driven by workpiece surface quality inversion and EfficientNet
Authors: Jiang Fei , Xiao Zejian , Yan Xiaohui , Wu Zhaoqian , Zhang Shaohui , Ullah Rizwan 
Published: January 2025

Abstract
Tool wear status monitoring plays an important role in the safety of machine and the efficiency of production. Due to the limitation of sensor installation and complex operation conditions, traditional machine vision methods are difficult to directly act on the tool itself to obtain corresponding wear status information. Meanwhile, the surface quality of the machined workpiece can provide indirect insights into the wear status of the tool to a significant degree. Therefore, an indirect tool wear status monitoring method is proposed in this paper by workpiece surface quality inversion and EfficientNet. Firstly, the surface texture data of workpiece are obtained in the form of image by an industrial camera, and the representative features that indirectly reflect tool wear status are further highlighted by using the weighted average image grayscale and the Laplacian operator. Secondly, to monitor tool wear effectively, we have optimized three key settings, width, model depth, and input image resolution, of the EfficientNet backbone network. This optimization boosts its ability to understand and generalize, ensuring it can handle various surface textures and extract crucial information accurately. This, in turn, enhances the accuracy of our tool wear monitoring system. Finally, the improved EfficientNet network is further utilized as a pre-trained network to achieve tool wear state monitoring. Utilizing the powerful representation ability of the pre-trained model and the surface texture features of workpiece, the model can accurately identify and judge the wear degree of the tool. The tool experiment results show that the proposed tool wear monitoring method has achieved remarkable results with recognition accuracy of 97.77%. While other popular methods such as VGG19, ResNet50, and ResNet152, whose training accuracies are 95.66%, 96.37%, and 91.27%, respectively. The comparative results highlight the excellent performance of the proposed method in recognition rate, training time and generalization performance.
Establishment and extension of a compact and robust binary feature descriptor for UAV image matching
Authors: Li Chenghong , Hu Chuan , Zhu Hongzhou , Tang Feifei , Zhao Lidu , Zhou Yin , Zhang Shuangcheng 
Published: January 2025

Abstract
Local feature description is a crucial challenge in unmanned aerial vehicle (UAV) images matching. Although scholars have explored a variety of methods for defining local feature descriptions, improving the matching accuracy of UAV images and reducing the memory consumption of descriptor remain worthwhile research issues. A compact and robust binary feature descriptor for UAV image matching is proposed. To achieve rotational invariance of the descriptor, a sampling pattern based on the region overlap error is employed to assign the dominant direction of the feature points. Additionally, a rotation invariant gradient computation method is proposed to reduce the dominant direction assignment errors. Then, the region around the feature point is divided into grids based on the region overlap error, and gradient orientation histogram and average intensity histogram are constructed. Finally, these histograms are binarized to generate a 30-byte binary descriptor. Results from the Oxford dataset, the Iguazu dataset, and a high-resolution UAV image dataset indicate that the proposed descriptor is compact and achieves the highest matching accuracy compared to nine commonly used feature descriptors, including scale-invariant feature transform, speeded up robust feature, binary robust invariant scalable keypoints, KAZE, oriented fast and rotated brief, fast retina keypoint, local intensity order pattern, boosted efficient binary local image descriptor, and triplet-based efficient binary local image descriptor. Notably, on the high-resolution UAV images with translational transformations, scale variations, salt-and-pepper noise, and Gaussian white noise, the accuracies of the proposed descriptor were 87.09%, 80.83%, 92.46%, and 87.42%, respectively. The improvements ranged from 6.95% to 53.20%, 9.32% to 55.90%, 10.39% to 44.29%, and 6.54% to 58.24%.
A real-time tumor position prediction based multi-dimensional respiratory motion compensation puncture method
Authors: Jiang Shan , Li Yuhua , Li Bowen , Yang Zhiyong , Zhou Zeyang 
Published: January 2025

Abstract
Objective:&#xD;This study proposes a real-time tumor position prediction-based multi-dimensional respiratory motion compensation puncture method to accurately track real-time lung tumors and achieve precise needle puncture.&#xD;Approach:&#xD;A hybrid model framework integrating prediction and correlation models is developed to enable real-time tumor localization. A Long Short-Term Memory neural network with bidirectional and attention modules (Bi-LSTM-ATT) is employed for predicting external respiratory signals. Subsequently, a backpropagation neural network is constructed to correlate these signals with tumor positions. Tumor trajectory decomposition and the determination of an optimal puncture window based on multiple criteria ensure accurate needle puncture.&#xD;Main results:&#xD;When the delay time of Bi-LSTM-ATT model is 500 ms, its RMSE, MAE, and R2 are 0.0482 mm, 0.0414 mm, and 97.90% respectively. The correlation model locates lung tumors in 10 cases with a target registration error within 0.74 mm. The proposed puncture method achieves a puncture error ranging from 1.00 mm to 1.32 mm, with an average error of 1.2 mm.&#xD;Significance:&#xD;The proposed method is validated for its high accuracy and robustness, establishing it as a promising tool for percutaneous biopsy procedures within the lung.&#xD;
The potential of photon-counting CT for the improved precision of lung nodule radiomics
Authors: McCabe Cindy , Abadi Ehsan , Zarei Mojtaba , Segars W Paul , Samei Ehsan 
Published: January 2025

Abstract

Objective. Lung nodule appearance may provide prognostic information, as the presence of spiculation increases the suspicion of a nodule being cancerous. Spiculations can be quantified using morphological radiomics features extracted from CT images. Radiomics features can be affected by the acquisition parameters and scanner technologies; thus, it is essential to identify imaging conditions that provide reliable measurements, particularly for emerging technologies like photon-counting CT (PCCT). This study aimed to systematically quantify the effect of imaging parameters on the radiomics measurements using a virtual imaging trial (VIT) platform, and further verify the findings with human clinical data. Approach. The VIT utilized nine virtual patients, each with three 6 mm nodules of varying spiculations. The virtual patients were run through a validated CT simulator (DukeSim) to acquire images at three dose levels (CTDIvol = 2.85, 5.69, and 11.38 mGy) with a clinical energy-integrating CT and a PCCT. The acquired projection images were reconstructed using multiple slice thicknesses, kernels, and matrix sizes. The reconstructed images were processed to extract morphological features using three segmentation methods. The features were clustered into three broad type categories. Features extracted from the acquired CT images were compared to their corresponding ground truth values, across all imaging conditions. Main results. Among all imaging conditions, slice thickness had the greatest effect on the radiomics measurements. When the thickest slices were used, the coefficient of variation increased by [1.19%–9.66%] in the energy integrating CT images, and [3.94%–24.43%] in the PCCT images. For both scanners, varying the kernel sharpness and dose affected the radiomics measurements insignificantly, while pixel size and segmentation method were observed to have stronger effects. Under varying imaging conditions, the trends and magnitude of radiomics features measurements were coherent with virtual trial results. Significance. The findings stress the importance of choosing optimal reconstruction settings for radiomics extraction to achieve precise feature quantifications.
Nuclear interaction correction based on dual-energy computed tomography in carbon-ion radiotherapy
Authors: Wakisaka Yushi , Yagi Masashi , Tominaga Yuki , Shimizu Shinichi , Nishio Teiji , Ogawa Kazuhiko 
Published: January 2025

Abstract

Objective. Accurate dose predictions are crucial to maximizing the benefits of carbon-ion therapy (CIT). Carbon beams incident on the human body cause nuclear interactions with tissues, resulting in changes in the constituent nuclides and leading to dose errors that are conventionally corrected using conventional single-energy computed tomography (SECT). Dual-energy computed tomography (DECT) has frequently been used for stopping power estimation in particle therapy and is well suited for correcting nuclear reactions because of its detailed body-tissue elemental information. This study proposes a correction method for the absolute dose in CIT that considers changes in nuclide composition resulting from nuclear reactions with body tissues, as a novel application of DECT. Approach. The change in dose associated with nuclear reactions is determined by correcting each integrated depth dose component of the carbon beam using a nuclear interaction correction factor. This factor is determined based on the stopping power, mass density, and nuclear interaction cross-section in body tissue. The stopping power and mass density were calculated using established methods, whereas the nuclear interaction cross-section was newly defined through a conversion equation derived from the effective atomic number. Main results. Nuclear interaction correction factors and corrected doses were determined for 85 body tissues with known compositions, comparing them with existing SECT-based methods. The root-mean-square errors of the SECT- and DECT-based nuclear interaction correction factors relative to theoretical values were 0.66% and 0.39%, respectively. Significance. This indicates a notable enhancement in the estimation accuracy with DECT. The dose calculations in uniform body tissues derived from SECT showed slight over-correction in adipose and bone tissues, whereas those based on DECT were almost consistent with theoretical values. Our proposed method demonstrates the potential of DECT for enhancing dose calculation accuracy in CIT, complementing its established role in stopping power estimation.
On the Ar I 419.8 nm/751.5 nm (3p5/2p5) line intensity ratio for electric field measurement in dielectric barrier discharge in argon at atmospheric pressure
Authors: Navrátil Zdeněk , Kusýn Lukáš , Prokop David , Hoder Tomáš 
Published: January 2025

Abstract
Ar I 419.8 nm/751.5 nm line intensity ratio is suggested as a measure of the electric field in atmospheric pressure dielectric barrier discharges (DBDs) in argon. Using the electron distribution function calculated from the Boltzmann equation, electron impact excitation cross sections, quenching coefficients and other atomic data, theoretical dependencies of several line intensity ratios constructed from Ar I 3p5 4p and 3p5 5p argon lines on the electric field were calculated. Among them, the intensity ratio of 5p line at 419.8 nm (1s

4

−
3

p5 in Paschen notation) to 4p line at 751.5 nm line (1s

4

−

2p5) was found to be sensitive in both the theory and the experiment. The suggested line ratio was applied to the study of an atmospheric pressure volume DBD in pure argon with sinusoidal voltage excitation. The spatiotemporal distribution of light emissions on 4p and 5p lines was measured using the time-correlated single photon counting technique with high temporal (180 ps) and spatial (25 µm) resolution. The light emission on 419.8 nm line indicated the high electric field region in the propagating cathode-directed streamer due to a high excitation energy (14.58 eV) and a short effective lifetime (150 ps) of the 3p5 level. Several measured and calculated electron impact excitation cross sections were examined to interpret the measured line intensity ratio. Using the calculation based on a combination of the calculated (Zatsarinny 2014) and the measured cross section (Boffard 2007) for 2p5 and 3p5 levels, the electric field strengths reaching 110–120 Td were measured in the streamer head. The assumptions and limitations of this approach, as well as its instrumentation requirements, are discussed.
Design rules to scale-up magnetic screens made of bulk superconductors and closed-loop coated conductors: modelling and experiments
Authors: Rotheudt N , Fagnard J-F , Hlasek T , Plechacek J , Vanderbemden P 
Published: January 2025

Abstract
Hybrid magnetic screens combining a disk-shaped high-temperature superconducting bulk with closed-loop coated conductors have been recently demonstrated to significantly overcome the screening properties of a single bulk. The purpose of the present work is to investigate how to scale up these hybrid screens, i.e. further increase the field attenuation and widen efficiently the screened region using more closed-loop coated conductors. First of all, an axisymmetric finite element model using the Gmsh and GetDP environments with the

H
−
ϕ

formulation is implemented and used to study the influence of physical and geometrical parameters of the screens. The results show that the low-field screening factor SF and the screened surface area are strongly dependent on the geometry while having large

J

c

materials is mandatory to maintain the screening properties up to high fields. An important design rule is that the spacing between the concentric loops should be sufficiently small, which we explain physically by analysing the different paths followed by the flux lines. Then, experiments are carried out in liquid nitrogen (77 K) with GdBa2Cu3O7 samples. Mapping the three components of the flux density above the screens subjected to an inhomogeneous applied field gives the following key results. First, the combination of the bulk with four loops spaced as recommended by the numerical model allows the screened surface area (SF

>
2

) to be multiplied by

∼

9

with respect to the bulk alone. Second, reducing the asymmetry of the practical structure by flipping over some of the loops is highly beneficial for improving the screening properties: the maximum SF at 5.7 mm the bulk is measured to be multiplied by 1.6 without any additional superconductor. Importantly, the design rules obtained from both the numerical model and the experiments can be further extended and applied to various geometries or sizes of hybrid superconducting screens.