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CLEO: Fundamental science, CLEO:FS 2024 - Part of Conference on Lasers and Electro-Optics, CLEO 2024

作者： Cheng, Jing Niherysh, Kiryl A. Francis, Peter Chakraborty, Debamitra Lombardi, Floriana Erts, Donats Prischepa, Serghej L. Laszcz, Adam Komissarov, Ivan V. Sobolewski, Roman Materials Science Graduate Program University of Rochester RochesterNY14627 United States Laboratory for Laser Energetics University of Rochester RochesterNY14623-1299 United States Department of Microtechnology and Nanoscience Chalmers University of Technology Gothenburg Sweden Institute of Chemical Physics University of Latvia Riga Latvia Department of Electrical and Computer Engineering University of Rochester RochesterNY14627 United States Dipartimento di Fisica "E.R. Caianiello" Università degli Studi di Salerno Sa FiscianoI-84084 Italy Lukasiewicz Research Network Institute of Microelectronics and Photonics WarszawaPL-02668 Poland

ISBN: (纸本)9781957171395

The dynamics of coherent acoustic phonons in the Bi2Se3 layered crystal system are investigated. The findings reveal that the frequency evolution of breathing modes with the number of the material quintuple layers and the dispersion relation both can be explained by a modified chain model with a nonuniform coupling force. © Optica Publishing Group 2024, © 2024 The Author(s)

关键词： Ultrathin films

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Machine-learned molecular surface and its application to implicit solvent simulations

arXiv

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arXiv 2021年

作者： Wei, Haixin Zhao, Zekai Luo, Ray Departments of Materials Science and Engineering Molecular Biology and Biochemistry Chemical and Biomolecular Engineering and Biomedical Engineering Graduate Program in Chemical and Materials Physics University of California IrvineCA92697 United States

Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to determine the solvent-solute interface, and the solvent excluded surface (SES) is the most widely used interface definition in these models. However, classical algorithms used for computing SES are geometry-based, thus neither suitable for parallel implementations nor convenient for obtaining surface derivatives. To address the limitations, we explored a machine learning strategy to obtain a level-set formulation for the SES. The training process was conducted in three steps, eventually leading to a model with over 95% agreement with the classical SES. Visualization of tested molecular surfaces shows that the machine-learned SES overlaps with the classical SES on almost all situations. We also implemented the machine-learned SES into the Amber/PBSA program to study its performance on reaction field energy calculation. The analysis shows that the two sets of reaction field energies are highly consistent with 1% deviation on average. Given its level-set formulation, we expect the machine-learned SES to be applied in molecular simulations that require either surface derivatives or high efficiency on parallel computing platforms. © 2021, CC BY.

关键词： Solvents

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Identifying the minimal sets of distance restraints for FRET-assisted protein structural modeling

arXiv

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arXiv 2024年

作者： Liu, Zhuoyi Grigas, Alex T. Sumner, Jacob Knab, Edward Davis, Caitlin M. O’Hern, Corey S. Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

Proteins naturally occur in crowded cellular environments and interact with other proteins, nucleic acids, and organelles. Since most previous experimental protein structure determination techniques require that proteins occur in idealized, non-physiological environments, the effects of realistic cellular environments on protein structure are largely unexplored. Recently, Förster resonance energy transfer (FRET) has been shown to be an effective experimental method for investigating protein structure in vivo. Inter-residue distances measured in vivo can be incorporated as restraints in molecular dynamics (MD) simulations to model protein structural dynamics in vivo. Since most FRET studies only obtain inter-residue separations for a small number of amino acid pairs, it is important to determine the minimum number of restraints in the MD simulations that are required to achieve a given root-mean-square deviation (RMSD) from the experimental structural ensemble. Further, what is the optimal method for selecting these inter-residue restraints? Here, we implement several methods for selecting the most important FRET pairs and determine the number of pairs Nr that are needed to induce conformational changes in proteins between two experimentally determined structures. We find that enforcing only a small fraction of restraints, Nr/N 0.08, where N is the number of amino acids, can induce the conformational changes. These results establish the efficacy of FRET-assisted MD simulations for atomic scale structural modeling of proteins in vivo. © 2024, CC BY.

关键词： Conformations

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Interaction between Nanofibrillated Cellulose (Nfc) and Portland Cement Mortars Subjected to Alkali-Aggregate Reaction (Aar)

SSRN

引用

SSRN 2024年

作者： Farias, Marcelo Miranda Pereira, Eduardo de Melo Carvalho, Benjamim Goncalves, Jose de Medeiros, Marcelo Henrique Farias Graduate Program in Materials Science and Engineering State University of Ponta Grossa Avenida Carlos Cavalcanti 4748 Uvaranas Ponta GrossaCEP: 84030-900 Brazil Department of Civil and Environmental Engineering The University of Alberta EdmontonABT6G 1H9 Canada Department of Civil Construction – Polytechnical Center Paraná CuritibaCEP: 81.530-000 Brazil

HIGHLIGHTS• NFC can increase the compressive strength of cement pastes by up to 59%.• NFC degrades in the pore solution of mortars after 60 days of curing;• NFC degradation reduces the tensile strength of cement pastes and mortars;• NFC can mitigate the effects of alkali-aggregate reaction in mortars;• NFC fibers act as a "stress reserve" in expansive mechanisms caused by AAR. © 2024, The Authors. All rights reserved.

关键词： Mortar

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Effect of Fe on the Photo/Piezocatalytic Activity of Bazr1-2xfe2xo3-Δ Ceramics

SSRN

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SSRN 2023年

作者： Fernandes, Daiane Hernandes, Paola Gay Moreira, Mario Lucio Raubach, Cristiane Wienke Jardim, Pedro Lovato Gomes Ferrer, Mateus Meneghetti Moreira, Eduardo Ceretta Mastelaro, Valmor Roberto Cava, Sergio da S. Post-Graduate Program in Materials Science and Engineering Federal University of Pelotas RS Pelotas96010-610 Brazil Post-Graduate Program in Physics Federal University of Pelotas RS Capão do Leão96160-000 Brazil Spectroscopy Laboratory Federal University of Pampa RS Bagé96413-172 Brazil Physics Institute São Paulo University SP São Carlos13560-970 Brazil

BaZr1-2xFe2xO3-δ (x=0.00, 0.02, 0.04 and 0.08) samples were prepared by microwave-assisted hydrothermal method quickly and at low-temperature. Furthermore, we explored for the first time the effect of iron (Fe) in the barium zirconate (BZO) lattice on photocatalytic and piezocatalytic activity to degrade organic dye. Fe insertion reduced the band gap, altered the electronic structure and induced luminescence quenching. The catalytic activity of the samples was analyzed through the degradation of the rhodamine B (RhB) dye. The photocatalytic experiment was performed under UVC light and the piezocatalytic experiment under ultrasonic vibration. The pure sample of BZO showed better photocatalytic performance, while the insertion of Fe was unfavorable to degrade RhB. In contrast, pure BZO has negligible piezocatalytic activity, but a low Fe content is highly beneficial for promoting piezocatalysis. Based on the findings, this study provides important information for obtaining effective photocatalysts and piezocatalysts to be used in environmental remediation. © 2023, The Authors. All rights reserved.

关键词： Iron

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Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials

arXiv

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arXiv 2023年

作者： Camarasa-Gómez, María Ramasubramaniam, Ashwin Neaton, Jeffrey B. Kronik, Leeor Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States Department of Physics University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Kavli Energy NanoSciences Institute at Berkeley University of California BerkeleyCA94720 United States

The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened range-separated hybrid (SRSH) functionals for solid-state materials has allowed for the calculation of fundamental band gaps and optical absorption spectra that are in very good agreement with many-body perturbation theory. However, since solid-state SRSH functionals are typically tuned to reproduce the properties of bulk phases, their transferability to low-dimensional structures, which experience substantially different screening than in the bulk, remains an open question. In this work, we explore the transferability of SRSH functionals to several prototypical van der Waals materials, including transition-metal sulfides and selenides, indium selenide, black phosphorus, and hexagonal boron nitride. Considering the bulk and a monolayer of these materials as limiting cases, we show that the parameters of the SRSH functional can be determined systematically, using only the band-edge quasiparticle energies of these extremal structural phases as fitting targets. The resulting SRSH functionals can describe both electronic bandstructures and optical absorption spectra with accuracy comparable to more demanding ab initio many-body perturbation theory (GW and Bethe-Salpeter equation) approaches. Selected examples also demonstrate that the SRSH parameters, obtained from the bulk and monolayer reference structures, display good accuracy for bandstructures and optical spectra of bilayers, indicating a degree of transferability that is independent of the fitting procedure. Copyright © 2023, The Authors. All rights reserved.

关键词： Transition metals

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Effect of Fe on the Photo/Piezocatalytic Activity of Bazr1-2xfe2xo3-Δ Ceramics

SSRN

引用

SSRN 2023年

作者： Fernandes, Daiane Hernandes, Paola Gay Moreira, Mario Lucio Raubach, Cristiane Wienke Gomes Jardim, Pedro Lovato Ferrer, Mateus Meneghetti Moreira, Eduardo Ceretta Mastelaro, Valmor Roberto Cava, Sergio da S. Post-Graduate Program in Materials Science and Engineering Federal University of Pelotas RS Pelotas96010-610 Brazil Post-Graduate Program in Physics Federal University of Pelotas RS Capão do Leão96160-000 Brazil Spectroscopy Laboratory Federal University of Pampa RS Bagé96413-172 Brazil Physics Institute São Paulo University SP São Carlos13560-970 Brazil

关键词： Temperature

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Enhancing wound healing and adhesion through dopamine-assisted gelatin-silica hybrid dressings

引用

International Journal of Biological Macromolecules 2024年第Part2期258卷 128845页

作者： Lin, Yu-Chien Wang, Huey-Yuan Tang, Yao-Chun Lin, Wan-Rong Tseng, Ching-Li Hu, Chih-Chien Chung, Ren-Jei Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei10608 Taiwan School of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore639798 Singapore Department of Stomatology MacKay Memorial Hospital Taipei104217 Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan International Ph. D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Research Center of Biomedical Device College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan International Ph. D. Program in Cell Therapy and Regenerative Medicine College of Medicine Taipei Medical University Taipei11031 Taiwan Bone and Joint Research Center Chang Gung Memorial Hospital Linkou33305 Taiwan Taipei10608 Taiwan

Gelatin, widely employed in hydrogel dressings, faces limitations when used in high fluid environments, hindering effective material adhesion to wound sites and subsequently reducing treatment efficacy. The rapid degradation of conventional hydrogels often results in breakdown before complete wound healing. Thus, there is a pressing need for the development of durable adhesive wound dressings. In this study, 3-glycidoxypropyltrimethoxysilane (GPTMS) was utilized as a coupling agent to create gelatin-silica hybrid (G-H) dressings through the sol-gel method. The coupling reaction established covalent bonds between gelatin and silica networks, enhancing structural stability. Dopamine (DP) was introduced to this hybrid (G-H-D) dressing to further boost adhesiveness. The efficacy of the dressings for wound management was assessed through in-vitro and in-vivo tests, along with ex-vivo bioadhesion testing on pig skin. Tensile bioadhesion tests demonstrated that the G-H-D material exhibited approximately 2.5 times greater adhesion to soft tissue in wet conditions compared to pure gelatin. Moreover, in-vitro and in-vivo wound healing experiments revealed a significant increase in wound healing rates. Consequently, this material shows promise as a viable option for use as a moist wound dressing. © 2023

关键词： Adhesion

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Terahertz Magnetospectroscopy of Gadolinium Gallium Garnet in Fields up to 25 T

Terahertz Magnetospectroscopy of Gadolinium Gallium Garnet i...

引用

JSAP-OSA Joint Symposia, JSAP 2021

作者： Bao, J. Peraca, N. Marquez Tay, F. Kritzell, T.E. Li, X. Noe, G.T. Katayama, I. Takeda, J. Nojiri, H. Yamahara, H. Tabata, H. Baydin, A. Kono, J. Department of Physics and Astronomy Rice University HoustonTX United States Department of Electrical and Computer Engineering Rice University HoustonTX United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX United States Department of Physics Graduate School of Engineering Science Yokohama National University Yokohama Japan Institute for Materials Research Tohoku University Sendai Japan Department of Electrical Engineering and Information Systems Graduate School of Engineering University of Tokyo Japan Smalley-Curl Institute Rice University HoustonTX United States Department of Materials Science and NanoEngineering Rice University HoustonTX United States

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Claw coloration in the fiddler crab Leptuca uruguayensis has no correlation with male quality

引用

Current Zoology 2025年第1期71卷 109-123页

作者： Zackary A.Graham Jonatas de Jesus Florentino Samuel P.Smithers Joao C.T.Menezes Jose Eduardo de Carvalho Alexandre V.Palaoro Department of Organismal Biology Ecologyand Zoo ScienceWest Liberty University208 University DriveWest LibertyWV 26074USA Programa de Pós-Graduacao em Ecologia Universidade de São PauloRua do Mataon 321Trav.14ButantãDistrictSao PauloSP 05508-090Brazil Department of Psychology Northeastern University360 Huntington AvenueBostonMA 02115USA Organismic and Evolutionary Biology Graduate Program University of Massachusetts Amherst230 Stockbridge RoadAmherstMA 01003USA Departamento de Ecologia e Biologia Evolutiva Universidade Federal de Sao PauloRua Sao Nicolaun 210Centro DistrictDiademaSP 09972-270Brazil Department of Materials Science and Engineering Clemson University515 Calhoun DrClemsonSC 29634USA Departamento de Zoologia Universidade Federal do ParanáAvenida Coronel Francisco H.dos Santosn 100Jardim das Américas DistrictCuritibaPR 82590-300Brazil

Sexual selection is thought to play a major role in the evolution of color due to the correlation between a signaler’s physiological state and the displayed *** such,researchers often investigate how color correlates to the quality of the ***,research on the relationship between color and individual quality is often taxonomically limited and researchers typically investigate how color phenotypes relate to one index of quality,such as a linear measure of body ***,we investigated the relationship among body size,claw size,claw muscle mass,lipid content,and the color of the claw in male fiddler crabs(Leptuca uruguayensis)which wield an exaggerated claw that varies in color from brown to *** hypothesized that if the color was correlated to one or more indices of male quality,the color displayed on the claws of male *** could be under sexual *** found *** claw color varies substantially among the individuals we ***,we did not find a correlation between claw color and indices of quality;neither brightness nor hue correlated to the indices of quality we *** findings suggest that claw color in *** is unlikely to have evolved to signal quality,but may instead function as a species identity or as a non-indicator sexual signal.

关键词： animal coloration animal communication animal signals Decapoda non-indicator sexual signal sexual selection

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