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5th International Conference on engineering and Innovative Materials, ICEIM 2016

作者： Eka, Cahya Prima Brian, Yuliarto Suyatman Hermawan, Kresno Dipojono Advanced Functional Material Laboratory Department of Engineering Physics Faculty of Industrial Technology Institut Teknologi Bandung Indonesia International Program on Science Education Faculty of Mathematics and Science Education Universitas Pendidikan Indonesia Indonesia Computational Material Design and Quantum Engineering Laboratory Engineering Physics Department Faculty of Industrial Technology Institut Teknologi Bandung Indonesia

ISBN: (纸本)9783038357704

Nowadays, the anthocyanin natural dye has been used as a good photosensitizer for TiO2 solar cells due to its availability as well as its performance. However, the dye still has a problem regarding its narrow absorbance at 550 nm. The aim of study will extend the dye’s absorbance up to NIR spectrum, so that it will increase the TiO2 solar cell performance. The cyanidin-3-glucoside-7- diphenilamine-2′-acrylic acid (CGDA) will be introduced as the new modification of D-π-A functional material in anthocyanin dye. The investigation of the material has been carried out by the density functional theory of TD-DFT/UB3LYP/6-31+G(d,p) level. The findings show that first;the dye absorbance has broadened up to 885 nm due to the reduction of gap energy and the increase of electronic transition probabilities from 84.7% to 96.0%. Second, the molecular orbital analysis shows that both diphenylamine and acrylic acid perform as promising donor and acceptor groups for anthocyanin. Third, CGDA has the light harvesting efficiency of 46.7% surrounding NIR spectrum area. Finally, the NIR anthocyanin dye possessing HOMO of -5.536 eV and LUMO of -2.886 eV fulfills the criteria of both the effective charge transfer from LUMO dye into conduction band TiO2 and the good dye regeneration by the electrolyte redox. © 2017 Trans Tech Publications, Switzerland.

关键词： Titanium dioxide

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Evidence of electronic structural change at the metal-insulator transition in the perovskite NaOsO3

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Physical Review B 2023年第19期108卷 195115-195115页

作者： J.-S. Zhou X.-Y. Li M. D. Johannes Materials Science and Engineering Program Mechanical Engineering University of Texas at Austin Austin Texas 78712 USA Center for Computational Materials Science Naval Research Laboratory Washington D.C. 20375 USA

NaOsO3 exhibits an unusual metal-insulator transition (MIT) that has been touted as Slater type, though there are observations that do not entirely conform to this typing. Consistent with a Slater transition, the cell volume and crystal symmetry show no change on cooling through the transition, but both a and b axes in this Pbnm orthorhombic perovskite show a clear kink, and the splitting between them enlarges slightly. Since atomic positions, determined by fitting the intensity of state-of-the-art neutron diffraction data, exhibit no anomalies within the measurement uncertainty, the origin of the a−b splitting and the kink in the data have not yet been elucidated. Understanding the origin of these subtle structural changes across the transition temperature may provide understanding about the electronic behavior. In this paper, we connect local structural changes to changes in the lattice parameters through (1) well-established structural modeling and (2) density functional theory (DFT) calculations. This approach successfully reveals a subtle but significant change of the O-Os-O bond angle on cooling through TMIT. A Madelung energy calculation suggests that this bond angle change signals electron localization in the t2g orbital complex, and this is verified by DFT, which shows an electronic transition from itinerant to localized electronic behavior along with the bond angle shift. In this detailed structural study, we add an important though heretofore overlooked element in the microscopic picture of the MIT in NaOsO3.

关键词： Density of states Jahn-Teller effect Spin-orbit coupling Mott insulators Strongly correlated systems

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Optimal phase-tracking of the nonlinear circadian oscillator

Optimal phase-tracking of the nonlinear circadian oscillator

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2005 American Control Conference, ACC

作者： Bagheri, Neda Stelling, Jörg Doyle III, Francis J. Department of Electrical and Computer Engineering University of California Santa Barbara Santa Barbara CA 93106 United States Institute of Computational Science ETH Zentrum HRS H 28 8092 Zürich Switzerland Department of Chemical Engineering Biomolecular Science and Engineering Program University of California Santa Barbara Santa Barbara CA 93106 United States

Through investigation of transient phase characteristics, a methodology is developed to optimize the phase resetting properties of robust nonlinear biological oscillators;in particular, those of the circadian rhythm. This pacemaker is an autonomous chemical oscillator with a period close to 24 hours. Research in chronobiology indicates that light stimuli can be used to delay or advance the phase of the oscillator, allowing it to synchronize physiological processes and govern daily fluctuations in the core body. This paper proves that a circadian oscillator optimally recovers extreme phase difference (half the nominal period) within 4-days. © 2005 AACC.

关键词： Oscillators (electronic)

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An Iterative Thresholding Method for the Minimum Compliance Problem

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Communications in computational Physics 2023年第4期33卷 1189-1216页

作者： Luyu Cen Wei Hu Dong Wang Xiaoping Wang Department of Mathematics Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina The Program in Applied and Computational Mathematics Princeton UniversityPrincetonNew JerseyUSA School of Science and Engineering The Chinese University of Hong KongShenzhenGuangdong 518172China Shenzhen International Center for Industrial and Applied Mathematics Shenzhen Research Institute of Big DataGuangdong 518172China

In this paper,we propose a simple energy decaying iterative thresholding algorithm to solve the two-phase minimum compliance *** material domain is implicitly represented by its characteristic function,and the problem is formulated into a minimization problem by the principle of minimum complementary *** prove that the energy is decreasing in each *** effective continuation schemes are proposed to avoid trapping into the local *** results on 2D isotropic linear material demonstrate the effectiveness of the proposed methods.

关键词： Minimum compliance convolution thresholding linear elasticity

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Nuclear Neural Networks: Emulating Late Burning Stages in Core Collapse Supernova Progenitors

arXiv

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arXiv 2025年

作者： Grichener, Aldana Renzo, Mathieu Kerzendorf, Wolfgang E. Farmer, Rob de Mink, Selma E. Bellinger, Earl Patrick Chan, Chi-Kwan Chen, Nutan Farag, Ebraheem Justham, Stephen Steward Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Max Planck Institute for Astrophysics Karl-Schwarzschild-Str. 1 Garching85748 Germany Department of Physics Technion Haifa3200003 Israel Department of Computational Mathematics Science and Engineering Michigan State University East LansingMI48824 United States Department of Physics and Astronomy Michigan State University East LansingMI48824 United States Ludwig-Maximilians-Universitat Munchen Geschwister-Scholl-Platz 1 Munchen80539 Germany Department of Astronomy Yale University New HavenCT06511 United States Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Data Science Institute University of Arizona 1230 N. Cherry Avenue TucsonAZ85721 United States Program in Applied Mathematics University of Arizona 617 North Santa Rita TucsonAZ85721 United States Machine Learning Research Lab Volkswagen AG Munich38440 Germany

One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of fully-coupled stiff ordinary differential equations (ODEs), making the simulations computationally intensive and prone to numerical instability. To overcome this barrier, we design a nuclear neural network (NNN) framework with multiple hidden layers to emulate nucleosynthesis calculations and conduct a proof-of-concept to evaluate its performance. The NNN takes the temperature, density and composition of a burning region as input and predicts the resulting isotopic abundances along with the energy generation and loss rates. We generate training sets for initial conditions corresponding to oxygen core depletion and beyond using large nuclear reaction networks, and compare the predictions of the NNNs to results from a commonly used small net. We find that the NNNs improve the accuracy of the electron fraction by 280 − 660 % and the nuclear energy generation by 250 − 750 %, consistently outperforming the small network across all timesteps. They also achieve significantly better predictions of neutrino losses on relatively short timescales, with improvements ranging from 100 − 106 %. While further work is needed to enhance their accuracy and applicability to different stellar conditions, integrating NNN trained models into stellar evolution codes is promising for facilitating large-scale generation of core-collapse supernova (CCSN) progenitors with higher physical fidelity. © 2025, CC BY.

关键词： Nucleosynthesis

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Multidisciplinary optimal design of cyclocopter blade system

Multidisciplinary optimal design of cyclocopter blade system

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46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference

作者： Hwang, In Seong Min, Seung Yong Kim, Min Ki Kim, Seung Jo Seoul National University San 56-1 Sillim-dong Gwanak-gu Seoul 151-742 Korea Republic of School of Mechanical and Aerospace Engineering Flight Vehicle Research Center AIAA Interdisciplinary Program in Computational Science and Technology

A cyclocopter propelled by the cycloidal blade system, which can be described as a horizontal rotary wing, is a new concept of VTOL vehicle. In this paper, cyclocopter rotor system is optimized for design variables such as radius of rotor, rotating speed, maximum pitch angle, chord and span of blade, number of blades and airfoil. To apply response surface methodology, datum acquired by STAR-CD for aerodynamic design variables and MSC/NASTRAN for structural ones. Genetic algorithm is used to find the optimal values from the constructed response surface while objective functions are thrust, required power and stress of blade.

关键词： Turbomachine blades

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STYLISTIC ANALYSIS OF PAINTINGS USING WAVELETS AND MACHINE LEARNING

STYLISTIC ANALYSIS OF PAINTINGS USING WAVELETS AND MACHINE L...

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European signal processing conference

作者： Sina Jafarpour Guengor Polatkan Eugene Brevdo Shannon Hughes Andrei Brasoveanu Ingrid Daubechies Departments of Electrical Engineering Computer Science and Mathematics and the Program in Applied and Computational Mathematics Princeton NJ 08544

ISBN: (纸本)9781617388767

Wavelet transforms and machine learning tools can be used to assist art experts in the stylistic analysis of paintings. A dual-tree complex wavelet transform, Hidden Markov Tree modeling and Random Forest classifiers are used here for a stylistic analysis of Vincent van Gogh's paintings with results on two stylometry challenges that concern "dating, resp. extracting distinguishing features".

关键词： Support vector machines Abstracts Image resolution Radio frequency

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A cross-sectional study on gut microbiota and inflammation in patients with chronic kidney disease

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The American journal of the medical sciences 2025年

作者： Bruna R Paiva Júnia Schultz Fluvio Modolon Jessyca S de Brito Julie A Kemp Marcia Ribeiro Marcelo Ribeiro-Alves Lia S Nakao Drielly Vargas Beatriz G Baptista Larissa Fonseca Livia Alvarenga Intikhab Alam Roberto Incitti Alexandre Soares Rosado Ludmila F M F Cardozo Denise Mafra Graduate Program in Cardiovascular Sciences Fluminense Federal University (UFF) Niterói RJ Brazil. Bioscience Program Biological and Environmental Science and Engineering (BESE) Division King Abdullah University of Science and Technology (KAUST) Thuwal Makkah 23955 Saudi Arabia. Oceanographic Institute University of São Paulo São Paulo SP Brazil. Graduate Program in Biological Sciences - Physiology Federal University of Rio de Janeiro (UFRJ) Rio de Janeiro RJ Brazil. Graduate Program in Nutrition Sciences Fluminense Federal University (UFF) Niterói RJ Brazil. HIV/AIDS Clinical Research Center National Institute of Infectology Evandro Chagas (INI/Fiocruz) Rio de Janeiro RJ Brazil. Department of Basic Pathology Federal University of Paraná Curitiba PR Brazil. Graduate Program in Medical Sciences Fluminense Federal University (UFF) Niterói RJ Brazil. Graduate Program in Biological Sciences - Physiology Federal University of Rio de Janeiro (UFRJ) Rio de Janeiro RJ Brazil Computational Bioscience Research Center Biological and Environmental Science and Engineering (BESE) Division King Abdullah University of Science and Technology (KAUST) Thuwal Makkah 23955 Saudi Arabia. Graduate Program in Cardiovascular Sciences Fluminense Federal University (UFF) Niterói RJ Brazil Graduate Program in Nutrition Sciences Fluminense Federal University (UFF) Niterói RJ Brazil Graduate Program in Medical Sciences Fluminense Federal University (UFF) Niterói RJ Brazil. Electronic address: dmafra30@***.

BACKGROUND:This study investigated the inflammatory and gut microbiota profile in chronic kidney disease (CKD) patients undergoing hemodialysis (HD) and peritoneal dialysis (PD). METHODS:A total of 249 patients undergoing HD and 61 patients on PD participated in the study. The mRNA expressions of nuclear factor erythroid 2-related factor-2 (NRF2), nuclear factor-κappa B (NF-κB), mitochondrial transcription factor A (TFAM), peroxisome proliferator-activated receptor-gamma coactivator 1-alpha (PGC-1α) were evaluated in peripheral blood mononuclear cells (PBMCs) by quantitative real-time PCR. Malondialdehyde (MDA), interleukin 6 (IL-6), and routine biochemical parameters were also analyzed. The fecal DNA extraction was performed, and the V4 regions of the bacterial 16S ribosomal RNA gene were sequenced. Uremic toxins such as p-cresyl sulfate (p-CS), indoxyl sulfate (IS), and indole-3-acetic acid (IAA) plasma levels were determined by HPLC. RESULTS:MDA, IS, and p-CS levels were lower in PD than in HD patients. The mRNA expression of the transcription factors was not different between groups. Gut microbial α-diversity indices showed no significant difference between groups, but the β-diversity was different in PD patients. Members of the genera Meditarraneibacter, Roseburia, Agathobacter, Anaerobutyricum, Collinsella, Streptococcus, Clostridium, and Bacteroides, as well as the families Lachnospiraceae and Enterobacteriaceae, appear to be positively correlated with most dietary factors, particularly lipid and phosphorus intake. CONCLUSION:Our findings indicate that in patients with CKD on HD, there is increased plasma retention of uremic toxins and reduced gut microbial diversity compared to PD patients.

关键词： chronic kidney disease gut microbiota inflammation mitochondrial dysfunction oxidative stress

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Disagreement in middle ear volume estimation between tympanometry and three-dimensional volume reconstruction in the context of tympanic membrane perforation

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Journal of Otology 2017年第2期12卷 74-79页

作者： David J.Carpenter Debara L.Tucci David M.Kaylie Dennis O.Frank-Ito Division of Head and Neck Surgery&Communication Sciences Department of SurgeryDuke University Medical CenterDurhamNCUSA Computational Biology&Bioinformatics PhD Program Duke UniversityDurhamNCUSA Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNCUSA

Introduction: Middle ear volume(MEV) is a clinically relevant parameter across middle ear diseases. MEV values between these techniques have never before been tested for agreement in ears with perforated tympanic membranes(TMs).Methods: Middle ears were identified from 36 patients ranging 18-89 years of age with TM perforations who underwent tympanometry and temporal bone computed tomography(CT) between 2005 and 2015. MEVs calculated by both tympanometry and three-dimensional volume reconstruction(3DVR) were analyzed for agreement using Bland Altman plots. The differences between tympanometric and 3DVR MEV values for each given middle ear were characterized across MEV quartiles(1= smallest; 4= largest) and across increasing states of middle ear disease using Kruskale Wallis and Wilcoxon testing with Bonferroni ***: Bland Altman plots demonstrated significant disagreement between MEV measurement techniques. Differences between tympanometric(T) and 3DVR MEV values were significantly greater with increasing average(i.e.(Tt3DVR)/2)) MEV per linear regression(p < 0.0001). Significance was demonstrated between fourth and first average MEV quartiles(p= 0.0024), fourth and second quartiles(p= 0.0024), third and first quartiles(p= 0.0048), and third and second quartiles(p= 0.048). Absolute MEV difference was not significantly different across varying states of middle ear disease(p= 0.44).Conclusion: Statistically and clinically significant disagreement was demonstrated between tympanometric and 3DVR MEV values. Studies that vary in MEV estimation techniques may be expected to demonstrate significantly different results. These preliminary results suggest that clinicians should endeavor to seek further confirmation when interpreting high tympanometric MEV values.

关键词： Middle ear volume Tympanometry Three-dimensional volume reconstruction Tympanic membrane perforation

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Bayesian estimation in an image restoration problem in X-ray fiber diffraction

Bayesian estimation in an image restoration problem in X-ray...

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International Conference on Acoustics, Speech, and Signal Processing (ICASSP)

作者： S. Baskaran R.P. Millane Computational Science and Engineering Program Whistler Center for Carbohydrate Research Purdue University West Lafayette IN USA

The restoration of an incomplete image from a known part and experimental data in the form of the Fourier amplitude squared sums is formulated as a Bayesian estimation problem. This problem is motivated by the structure completion problem in X-ray fiber diffraction analysis. An appropriate prior of uniformly distributed impulses is used. The Bayesian MMSE and MAP estimates are obtained. Simulations are used to compare the performance of the estimates. The results show that the MMSE estimate significantly outperforms the other estimates. The restored images exhibit some bias towards the known part of the image. This can be partly reduced by an unbiasing procedure.

关键词： Bayesian methods Image restoration X-ray imaging X-ray diffraction Lattices Fourier transforms Electrons Crystallization Crystallography X-ray scattering

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