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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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Performance Comparison of Vision Transformer- and CNN-Based Image Classification Using Cross Entropy: A Preliminary Application to Lung Cancer Discrimination from CT Images

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Journal of Biomedical Science and Engineering 2024年第9期17卷 157-170页

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

This study evaluates the performance and reliability of a vision transformer (ViT) compared to convolutional neural networks (CNNs) using the ResNet50 model in classifying lung cancer from CT images into four categories: lung adenocarcinoma (LUAD), lung squamous cell carcinoma (LUSC), large cell carcinoma (LULC), and normal. Although CNNs have made significant advancements in medical imaging, their limited capacity to capture long-range dependencies has led to the exploration of ViTs, which leverage self-attention mechanisms for a more comprehensive global understanding of images. The study utilized a dataset of 748 lung CT images to train both models with standardized input sizes, assessing their performance through conventional metrics—accuracy, precision, recall, F1 score, specificity, and AUC—as well as cross entropy, a novel metric for evaluating prediction uncertainty. Both models achieved similar accuracy rates (95%), with ViT demonstrating a slight edge over ResNet50 in precision and F1 scores for specific classes. However, ResNet50 exhibited higher recall for LULC, indicating fewer missed cases. Cross entropy analysis showed that the ViT model had lower average uncertainty, particularly in the LUAD, Normal, and LUSC classes, compared to ResNet50. This finding suggests that ViT predictions are generally more reliable, though ResNet50 performed better for LULC. The study underscores that accuracy alone is insufficient for model comparison, as cross entropy offers deeper insights into the reliability and confidence of model predictions. The results highlight the importance of incorporating cross entropy alongside traditional metrics for a more comprehensive evaluation of deep learning models in medical image classification, providing a nuanced understanding of their performance and reliability. While the ViT outperformed the CNN-based ResNet50 in lung cancer classification based on cross-entropy values, the performance differences were minor and may not hold c

关键词： Lung Cancer Classification Vision Transformers Convolutional Neural Networks Cross Entropy Deep Learning

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Porphyrin/Fullerene Porous Molecular Cocrystal Featuring a Robust One-Dimensional Channel

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Precision Chemistry 2024年第9期2卷 480-487页

作者： Nobuhiro Sato Ryojun Toyoda Tetsu Sato Zi Lang Goo Shinya Takaishi Koki Chida Takeharu yoshii Hirotomo Nishihara Kunihisa Sugimoto Ryota Sakamoto Department of Chemistry Graduate School of ScienceTohoku UniversitySendai 980-8578Japan Department of Chemistry Kindai UniversityOsaka 577-8502Japan Institute of Multidisciplinary Research for Advanced Materials Tohoku UniversitySendaiMiyagi 980-8577Japan Institute of Multidisciplinary Research for Advanced Materials and Advanced Institute for Materials Research(WPI-AIMR) Tohoku UniversitySendaiMiyagi 980-8577Japan Division for the Establishment of Frontier Sciences of Organization for Advanced Studies Tohoku UniversitySendai 980-8577Japan

Microporous molecular crystals are promising materials because of their designable porosity as well as their resistance to chemical and other ***,we developed microporous molecular cocrystals by taking advantage of the specific interactions between porphyrins and fullerene ***-crystal X-ray diffraction analysis revealed that one nickel(II)porphyrin interacts with two fullerene molecules to form a two-dimensional honeycomb network with an eclipsed stacking mode,providing onedimensional void *** the pores were activated by heat treatment or mechanical grinding,the prepared cocrystal can incorporate gas and solvent molecules reversibly while maintaining its ***,it retained its single-crystallinity in the presence of water,acid−base,or high *** findings in this study expand the availability of molecular crystals based on intermolecular interactions as porous materials,which are expected to work under conditions that have not been applicable to other molecule-based porous materials.

关键词： Microporous molecular crystal intermolecular interaction gas adsorption chemical stability high-pressure resistance

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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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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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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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Physical Properties of Liquid Terbium Measured by Levitation Techniques

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Journal of Rare Earths 2007年第6期25卷 665-669页

作者： Paul-Francois Paradis Takehiko Ishikawa noriyuki Koike Yuki Watanabe Japan Aerospace Exploration Agency Institute of Space and Astronautical Science ISS Science Project Office 2-1-1 Sengen Tsukuba Ibaraki 305-8505 Japan Chiba Institute of Technology Tsudanuma Narashino Chiba Japan Advanced Engineering Service Co. Ltd. Tsukuba Ibaraki 305-0032 Japan

To understand the nature and behavior of rare earth metals in their liquid phases, accurate values of their physical properties are essential. However, to measure their physical properties, the samples should be maintained in liquid phases for prolonged time, and this raises a formidable challenge. This is mainly explained by their high melting temperatures （e.g., 1629 K for Tb）, high vapor pressure, and the risk of melt contamination with a crucible or support. An electrostatic levitation furnace alleviated these difficulties and allowed the determination of density, surface tension, and viscosity of several metals above their melting temperature. Here, first, the levitation furnace facility and the noncontact diagnostic procedures were briefly discussed, followed by the explanation of their thermophysical property measurements over wide temperature ranges. The density was obtained using an ultraviolet-based imaging technique that allowed excellent illumination, even at elevated temperatures. Over the 1615 to 1880 K temperature span, the density measurements could be expressed as p（T） =7.84 × 10^3 -0.47 （T - Tm）（kg · m^-3） with Tm = 1629 K, yielding a volume expansion coefficient a（T） = 6.0 × 10^-5 （K^-1）. In addition, the surface tension and the viscosity could be determined by inducing a drop oscillation to a molten sample. Using this technique, the surface tension data could be expressed as σ（T） = 8.93 × 10^2 - 0.10 （T - Tm）（mN· m^-1） and those for viscosity as η（T） =0.583 exp [4.1 × 10^4/（RT）] （MPa·s） over the 1690 to 1980 K temperature range

关键词： levitation liquid noncontact terbium rare earths

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