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Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations

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物理化学学报 2018年第10期34卷 1163-1170页

作者： yoshii noriyuki KOMORI Mika KAWADA Shinji TAKABAYASHI Hiroaki FUJIMOTO Kazushi OKAZAKI Susumu Center for Computational Science Graduate School of EngineeringNagoya UniversityNagoya 464-8603Japan Department of Applied Chemistry Nagoya UniversityNagoya 464-8603Japan

Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)^+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i^+, which was obtained through MD calculations. The calculated ?G_(i+j)^+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i^+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggre

关键词： Free energy change Aggregation pathway SDS Micelle Molecular dynamics calculation

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Using Cross Entropy as a Performance Metric for Quantifying Uncertainty in DNN Image Classifiers: An Application to Classification of Lung Cancer on CT Images

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Journal of Biomedical Science and Engineering 2024年第1期17卷 1-12页

作者： Eri Matsuyama Masayuki Nishiki noriyuki Takahashi Haruyuki Watanabe Faculty of Informatics University of Fukuchiyama Kyoto Japan Graduate School of Radiological Sciences International University of Health and Welfare Tochigi Japan School of Health Sciences Fukushima Medical University Fukushima Japan School of Radiological Technology Gunma Prefectural College of Health Sciences Gunma Japan

Cross entropy is a measure in machine learning and deep learning that assesses the difference between predicted and actual probability distributions. In this study, we propose cross entropy as a performance evaluation metric for image classifier models and apply it to the CT image classification of lung cancer. A convolutional neural network is employed as the deep neural network (DNN) image classifier, with the residual network (ResNet) 50 chosen as the DNN archi-tecture. The image data used comprise a lung CT image set. Two classification models are built from datasets with varying amounts of data, and lung cancer is categorized into four classes using 10-fold cross-validation. Furthermore, we employ t-distributed stochastic neighbor embedding to visually explain the data distribution after classification. Experimental results demonstrate that cross en-tropy is a highly useful metric for evaluating the reliability of image classifier models. It is noted that for a more comprehensive evaluation of model perfor-mance, combining with other evaluation metrics is considered essential. .

关键词： Cross Entropy Performance Metrics DNN Image Classifiers Lung Cancer Prediction Uncertainty

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Effect of Wearing a Maxillofacial Prosthesis on Masticatory Rhythm Improvement in Mandibulectomy Patients

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Health 2024年第7期16卷 717-729页

作者： Xuewei Han Mihoko Haraguchi Yuka I. Sumita Marwa Ahmed Aboelez noriyuki Wakabayashi Department of Advanced Prosthodontics Graduate School of Medical and Dental Sciences Tokyo Medical and Dental University (TMDU) Tokyo Japan Department of Partial and Complete Denture School of Life Dentistry at Tokyo The Nippon Dental University Tokyo Japan Department of Prosthodontics Faculty of Dentistry Mansoura University Mansoura Egypt

Background: Recording jaw movement rhythms in patients with jaw defects is challenging using conventional tracking devices. However, masticatory rhythm is crucial for masticatory performance and nutritional intake. This study aimed to explore the impact of using a maxillofacial prosthesis to restore masticatory rhythm in mandibulectomy patients with a novel wearable device. Methods: Twelve patients who underwent mandibulectomy and were rehabilitated with maxillofacial prosthesis were recruited. Chewing rate, cycle durations, coefficient of variation of cycle durations (CV), changing times of skin morphology on the back of the ear pinna area (SM), and masticatory performance were measured during gum chewing without and with a denture using a wearable jaw movement rhythm tracking device. A paired t-test and the Pearson correlation coefficient were used for statistical analysis. Results: The chewing rate increased by 8.6 cycles/min with dentures (P P = 0.01). The CV and SM decreased with dentures (P = 0.004 and P = 0.01, respectively). Significant correlations were found between the CV and SM without dentures (P = 0.004). Conclusion: 1. Wearing maxillofacial prostheses can improve masticatory rhythm in patients who undergo mandibulectomy with Eichner B2 occlusal supports. 2. The wearable device is available for measuring masticatory rhythm in patients with jaw defects in clinics. 3. Changing times of the skin morphology on the back of the ear pinna indicate jaw movement stability through a simpler process than the coefficient of variation of cycle durations.

关键词： Masticatory Rhythm Jaw Movement Rhythm Tracking Device Maxillofacial Prosthesis Head and Neck Tumor Mandibulectomy

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有机固体废弃物热解气掺氨预混旋流火焰结构研究

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燃烧科学与技术 2024年第3期30卷 239-247页

作者：郭怡君陈达南李兴李军赖诗妮黄宏宇小林敬幸中国科学院广州能源研究所广州510640 中国科学技术大学工程科学学院合肥230027 中国科学技术大学能源科学与技术学院广州510640 江西省碳中和研究中心南昌330096 名古屋大学化学工程系名古屋464-8603

由于有机固废热解产生的热解气热值较低,在一些燃烧器中无法燃烧,故采用旋流和掺混无碳燃料氨气的燃烧方式,以增强热解气燃烧的稳定性并减少碳排放.采用化学发光法对火焰结构进行了实验研究,基于CCD摄像系统,获得了不同当量比和掺氨比... 详细信息

由于有机固废热解产生的热解气热值较低,在一些燃烧器中无法燃烧,故采用旋流和掺混无碳燃料氨气的燃烧方式,以增强热解气燃烧的稳定性并减少碳排放.采用化学发光法对火焰结构进行了实验研究,基于CCD摄像系统,获得了不同当量比和掺氨比下热解气/氨气/空气预混旋流火焰中OH^(*)的化学发光分布.结果表明,不同类型热解气的旋流火焰形态结构差异较大;当量比增加到φ≥1时,OH^(*)辐射强度增强;掺氨使得热解气燃烧极限范围变窄,氨气的添加不仅会抑制OH^(*)自由基的产生,且会对火焰结构产生影响.

关键词：热解气体氨气旋流燃烧预混火焰 OH^(*)化学发光

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Jordan tori for a torsion free abelian group

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Frontiers of Mathematics in China 2015年第3期10卷 477-509页

作者： Saeid AZAM Yoji yoshii Malihe YOUSOFZADEH Department of Mathematics University of Isfahan P. O. Box 81745-163 Isfahan Iran School of Mathematics Institute for Research in Fundamental Sciences (IPM) P. O. Box 19395-5746 Tehran Iran Department of Mathematics Education Iwate University Ueda 3-18-33 Morioka Iwate 020-8550 Japan

We classify Jordan G-tori, where G is any torsion-free abelian group. Using the Zelmanov prime structure theorem, such a class divides into three types, the Hermitian type, the Clifford type, and the Albert type. We c... 详细信息

关键词： Jordan tori extended aftlne Lie algebra invariant affine reflectionalgebra

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The simplest route to generating a train of attosecond pulses

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Light(Science & Applications) 2013年第1期2卷 204-208页

作者： Kazumichi yoshii John Kiran Anthony Masayuki Katsuragawa Department of Engineering Science University of Electro-CommunicationsTokyoJapan

We report on two novel routes to generating a train of attosecond pulses from a broad discrete spectrum in the near-infrared–visible–ultraviolet *** extends an integer-temporal-Talbot(ITT)concept to include high-order spectral dispersions and generates a pulse train that completely satisfies the transform-limited *** other numerically explores the optimum conditions under which we can obtain an attosecond pulse train that approximately satisfies the transform-limited *** second method is more practical than the *** of these methods is extremely simple and robust;we need only to place a few thin dispersive materials in the optical path and to adjust their thicknesses without spatially dispersing the frequency *** numerically demonstrate the generation of a train of attosecond pulses with a transform-limited pulse duration of 728 as and a repetition period of 8.03 fs in gaseous parahydrogen.

关键词： adiabatic excitation of Raman transition attosecond pulse generation integer-temporal-Talbot(ITT)method molecular modulation

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Magnetic Behavior of Some Rare-Earth Transition-Metal Perovskite Oxide Systems

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Journal of Rare Earths 2004年第6期22卷 733-738页

作者： Kenji yoshii Akio Nakamura Masaichiro Mizumaki Naoshi Ikeda Jun'ichiro Mizuki Japan Atomic Energy Research Institute Mikazuki Hyogo 679-5148 JapanJapan Atomic Energy Research Institute Tokai-mura Ibaraki 305-1195 JapanJapan Synchrotron Radiation Research Institute Mikazuki Hyogo 679-5198 JapanJapan Synchrotron Radiation Research Institute Mikazuki Hyogo 679-5198 JapanJapan Atomic Energy Research Institute Mikazuki Hyogo 679-5148 Japan

Magnetic properties were investigated for the rare-earth 3d-transition metal oxides with the perovskite structure. Intriguing magnetic phenomena were reviewed for a few systems:magnetization peak effect in the titanates, magnetization reversal in the chromites and metallic ferromagnetism in the cobaltites. The results suggest an important role of the rare-earth ions for the magnetic properties of such complex oxides.

关键词： perovskite oxide magnetic properties rare earth transition metal

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Explainable Analysis of Deep Learning Models for Coronavirus Disease (COVID-19) Classification with Chest X-Ray Images: Towards Practical Applications

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Open Journal of Medical Imaging 2022年第3期12卷 83-102页

作者： Eri Matsuyama Haruyuki Watanabe noriyuki Takahashi Faculty of Informatics University of Fukuchiyama Kyoto Japan School of Radiological Technology Gunma Prefectural College of Health Sciences Gunma Japan School of Hearth Sciences Fukushima Medical University Fukushima Japan

In recent years, with numerous developments of convolutional neural network (CNN) classification models for medical diagnosis, the issue of misrecognition/misclassification has become more and more important. Thus, research on misrecognition/misclassification has been progressing. This study focuses on the problem of misrecognition/misclassification of CNN classification models for coronavirus disease (COVID-19) using chest X-ray images. We construct two models for COVID-19 pneumonia classification by fine-tuning ResNet-50 architecture, i.e., a model retrained with full-sized original images and a model retrained with segmented images. The present study demonstrates the uncertainty (misrecognition/misclassification) of model performance caused by the discrepancy in the shapes of images at the phase of model construction and that of clinical applications. To achieve it, we apply three XAI methods to demonstrate and explain the uncertainty of classification results obtained from the two constructed models assuming for clinical applications. Experimental results indicate that the performance of classification models cannot be maintained when the type of constructed model and the geometric shape of input images are not matched, which may bring about misrecognition in clinical applications. We also notice that the effect of adversarial attack might be induced if the method of image segmentation is not performed properly. The results suggest that the best approach to obtaining a highly reliable prediction in the classification of COVID-19 pneumonia is to construct a model using full-sized original images as training data and use full-sized original images as the input when utilized in clinical applications.

关键词： Explainable AI CNN CXR Image COVID-19 Pneumonia

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Appropriate leucine-richα-2 glycoprotein cut-off value for Japanese patients with ulcerative colitis

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World Journal of Clinical Cases 2023年第32期11卷 7753-7760页

作者： Masanao Yamazato Shunichi Yanai Tomofumi Oizumi Makoto Eizuka Shun Yamada Yosuke Toya noriyuki Uesugi Tamotsu Sugai Takayuki Matsumoto Division of Gastroenterology and Hepatology Department of Internal MedicineIwate Medical UniversityYahaba 028-3695Japan Division of Molecular Diagnostic Pathology Iwate Medical UniversityYahaba 028-3695Japan

BACKGROUND It has been suggested that serum leucine-richα-2 glycoprotein(LRG)could be a novel monitoring biomarker for the assessment of disease activity in inflammatory bowel *** particular,the relationship between LRG levels and the endoscopically assessed activity of ulcerative colitis(UC)has become a matter of *** To clarify appropriate LRG cut-off values for the prediction of endoscopic and histologic remission in Japanese patients with *** This was a cross-sectional,single-center,observational study of Japanese patients with *** 213 patients with UC,in whom LRG was measured from September 2020 to February 2022,we recruited 30 patients for whom a total colonoscopy and measurements of LRG and C-reactive protein(CRP)were performed on the same *** retrospectively analyzed correlations between the LRG and CRP levels and endoscopic indices,including the Mayo endoscopic subscore and UC endoscopic index of *** Correlations between the LRG values and the Mayo endoscopic subscore or UC endoscopic index of severity were significant(r=0.754,P<0.0001;r=0.778,P<0.0001,respectively).There were also significant correlations between CRP levels and Mayo endoscopic subscore or UC endoscopic index of severity(r=0.599,P=0.0005;r=0.563,P=0.0012,respectively),although the correlation coefficients were higher for *** LRG cutoff value for predicting endoscopic remission was 13.4μg/mL for a Mayo endoscopic subscore of 0[area under the curve(AUC):0.871;95%confidence interval(CI):0.744-0.998],and 13.4μg/mL for an UC endoscopic index of severity of 0 or 1(AUC:0.904;95%CI:0.792-1.000).CONCLUSION LRG may be a surrogate marker for endoscopic activity in UC,with a cut-off value of around 13.4μg/mL for endoscopically inactive disease.

关键词： Ulcerative colitis Leucine-rich alpha-2 glycoprotein C-reactive protein Japanese patients

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Redox active ionic liquid as efficient mediator and solvent for visible light-driven B_(12) catalytic reactions

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Green Energy & Environment 2019年第2期4卷 116-120页

作者： Hisashi Shimakoshi noriyuki Houfuku Li Chen Yoshio Hisaeda Department of Chemistry and Biochemistry Graduate School of Engineering Kyushu University

The redox active ionic liquid, 1-ethyl-4-(methoxycarbonyl)pyridinium bis(trifluoromethanesulfonyl)amide(RIL), was synthesized from its iodide form by an anion exchange reaction of Li(NTf_2) with viscos liquid(η= 122 cP at 25C) and characterized by NMR, IR, and elemental analysis. The compound showed reversible redox couples at -0.65 V and -1.48 V vs. Ag/AgCl and worked as an electron mediator in the B_(12) complex/[Ru(bpy)_3]Cl_2 photosensitizer catalytic system under visible light irradiation. The catalytic efficiency in the RIL was higher than those in DMF, MeOH, and the redox inactive ionic liquid, 1-butyl-3-methyl imidazolium bis(trifluoromethylsulfonyl)amide.

关键词： Ionic liquid Photosensitizer Redox active Visible light Vitamin B12

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