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Aggregate 2023年第5期4卷 207-213页

作者： Yuta Ihara Hiroshi Yamagishi Masanobu Naito Yohei Yamamoto Department of Materials Science Faculty of Pure and Applied Sciencesand Tsukuba Research Center for Energy Materials Science(TREMS)University of TsukubaTsukubaJapan Research and Services Division of Materials Data and Integrated System(MaDIS) National Institute for Materials Science(NIMS)TsukubaJapan Program in Materials Science and Engineering Graduate School of Pure and Applied SciencesUniversity of TsukubaTsukubaJapan

Machine learning is an emerging tool in the field of materials chemistry for uncovering a principle from large ***,we focus on the spherical precipitation behavior of polymers and computationally extract a hidden trend that is orthogonal to the availability bias in the chemical *** constructing a dataset,four polymers were precipitated from 416 solvent/nonsolvent combinations,and the morphology of the resulting precipitates were *** dataset was subjected to computational investigations consisting of principal component analysis and machine learning based on random forest model and support vector ***,we eliminated the effect of the availability bias and found a linear combination of Hansen parameters to be the most suitable variable for predicting precipitation *** predicted appropriate solvents are those with low hydrogen bonding capability,low polarity,and small molecular ***,we found that the capability for spherical precipitation is orthogonal to the availability bias and forms an extraordinary axis in Hansen space,which is the origin of the conventional difficulty in identifying the *** extraordinary axis points toward a void region,indicating the potential value of synthesizing novel solvents located therein.

关键词： chemical space computational chemistry machine learning polymers precipitation

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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Collaborative actuation of liquid crystal elastomer unit cells as a function design platform

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science China materials 2025年第1期68卷 236-243页

作者： Jinyu Wang Hari Krishna Bisoyi Yinliang Huang Yiyi Xu Xinfang Zhang Ben Fan Tao Yang Zhiyang Liu Shuai Huang Quan Li Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast UniversityNanjing 211189China Materials Science Graduate Program Kent State UniversityKentOH 44242US

As future soft robotic devices necessitate a level of complexity surpassing current standards,a new design approach is needed that integrates multiple systems necessary to synchronize the motions of soft actuators and the response of signals,thereby enhancing the intelligence of flexible ***,we propose a liquid crystal elastomer unit cell-based platform that organizes the cells in a group to create expandable *** unit cell behaves like a flexible module that can expand biaxially into a specific,stable,and controllable *** the unit cells in different manners results in an adaptable soft grasper,a half-adder for information processing,and a tunable phononic *** implies a high level of reconfigurability and scalability in both structures and functions by elegantly reassembling the unit *** design strategy has the potential to integrate multiple functions that traditional soft actuators cannot accommodate,providing a platform for developing intelligent soft robotics.

关键词： liquid crystal elastomer light-responsive material smart material soft actuator

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Chiral phonon-induced magnetization in cerium fluorides

Chiral phonon-induced magnetization in cerium fluorides

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

作者： Luo, Jiaming Lin, Tong Zhang, Junjie Chen, Xiaotong Blackert, Elizabeth R. Xu, Rui Yakobson, Boris I. Zhu, Hanyu Department of Materials Science and Nano Engineering Rice University Houston United States Applied Physics Graduate Program Rice University Houston United States

We report that circularly polarized terahertz light pulses can drive chiral phonons, which then induce an effective quasi-static magnetic field on the order of 1 tesla to polarize the paramagnetic cerium fluoride. ... 详细信息

ISBN: (纸本)9781957171395

关键词： Phonons

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Ultrafast dynamics of chiral phonons in tungsten disulfide

Ultrafast dynamics of chiral phonons in tungsten disulfide

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

作者： Lin, Tong Chen, Xiaotong Xu, Rui Luo, Jiaming Zhu, Hanyu Department of Materials Science and Nano Engineering Rice University Houston United States Applied Physics Graduate Program Rice University Houston United States

Linearly and circularly polarized phonons in monolayer WS2 are directly excited by resonant infrared pulses. The dynamics of coherent and incoherent chiral phonons are measured by time-resolved Raman spectroscopy and ... 详细信息

ISBN: (纸本)9781957171395

关键词： Time-resolved spectroscopy

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Injectable Platelet-Rich Fibrin in Contact with Bone Substitutes, Porous Zirconia, or Laser-Textured Implant Surfaces: A Detailed Morphological Analysis

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Biomedical materials and Devices 2024年第1期2卷 415-426页

作者： Oliveira, Miguel Noronha Varela, Hugo Almeida Nascimento, Rubens M. Sahoo, Narayan Carvalho, Oscar Henriques, Bruno Souza, Júlio C. M. Ceramic and Composite Materials Research Group (CERMAT) Department of Mechanical Engineering (EMC) Federal University of Santa Catarina (UFSC) Post-graduate Program in Materials Science and Engineering Federal University of Rio Grande Norte (UFRN) Center for MicroElectroMechanical Systems (CMEMS-UMINHO) Universidade do Minho LABBELS - Associate Laboratory University of Minho University Institute of Health Sciences (IUCS) CESPU

The aim of the present study was to perform a detailed morphological analysis of an injectable platelet rich fibrin after combination with two different particulate hydroxyapatite-based granules, a porous zirconia block, and laser-textured zirconia or titanium surfaces. Blood samples were harvested from three participants to prepare the flowable injectable PRF in contact or not with particulate hydroxyapatite (Hap), bone mineral granules (DBBM), porous zirconia blocks, laser-textured titanium or zirconia surfaces. Optical and scanning electron microscopy (SEM) were used to evaluate the fibrin network density, fibrin fibers’ diameter, blood cells, and the interaction of PRF with the biomaterials. Histomorphometry of the flowable PRF was also performed using the hematoxylin–eosin staining protocol. Specimens were independently evaluated by two blinded and well-trained researchers in histomorphometry and microscopy. Particulate Hap and DBBM shown different morphological aspects by SEM analyses since DBBM revealed macro- and micro-scale pores while Hap revealed a dense structure. Hydroxyapatite and DBBM granules were entirely embedded by the fibrin-network in the presence of leukocytes and blood platelets. The zirconia porous structured was filled with PRF and its components. Also, the laser-structured zirconia or implant surfaces were entirely coated with the PRF fibrin network embedding leukocytes and blood platelets. Laser-textured titanium surfaces revealed macro- and micro-scale irregularities that increase the surface area and retention of the injectable PRF. Histomorphometric analyses revealed complementary details on the distribution of lymphocytes, red blood cells, and fibrin associated with platelet aggregation. The flowing and viscosity of an injectable platelet rich fibrin provided an agglomeration of synthetic or xenogeneic particulate bone substitutes and the coating of porous zirconia and textured implant surfaces as inspected by scanning electron microsc

关键词： Bone healing Bone substitutes Histology Morphology Platelet-rich fibrin

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Migration and proliferation drive the emergence of patterns in co-cultures of differentiating vascular progenitor cells

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Mathematical Biosciences and engineering 2024年第8期21卷 6731-6757页

作者： Zamora Alvarado, Jose E. McCloskey, Kara E. Gopinathan, Ajay School of Engineering University of California Merced MercedCA95343 United States Graduate Program in Materials and Biomaterials Science and Engineering University of California Merced MercedCA95343 United States Department of Physics University of California Merced MercedCA95343 United States

Vascular cells self-organize into unique structures guided by cell proliferation, migration, and/or differentiation from neighboring cells, mechanical factors, and/or soluble signals. However, the relative contribution of each of these factors remains unclear. Our objective was to develop a computational model to explore the different factors affecting the emerging micropatterns in 2D. This was accomplished by developing a stochastic on-lattice population-based model starting with vascular progenitor cells with the potential to proliferate, migrate, and/or differentiate into either endothelial cells or smooth muscle cells. The simulation results yielded patterns that were qualitatively and quantitatively consistent with experimental observations. Our results suggested that post-differentiation cell migration and proliferation when balanced could generate between 30–70% of each cell type enabling the formation of vascular patterns. Moreover, the cell-to-cell sensing could enhance the robustness of this patterning. These findings computationally supported that 2D patterning is mechanistically similar to current microfluidic platforms that take advantage of the migration-directed self-assembly of mature endothelial and mural cells to generate perfusable 3D vasculature in permissible hydrogel environments and suggest that stem or progenitor cells may not be fully necessary components in many tissue formations like those formed by vasculogenesis. ©2024 the Author(s)

关键词： Endothelial cells

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Boosting overall water splitting by incorporating sulfur into NiFe(oxy)hydroxide

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Journal of Energy Chemistry 2022年第1期31卷 364-371,I0010页

作者： Chiho Kim Seong Hyun Kim Seunghun Lee Ilyeong Kwon Seong Hyun Kim Shinho kim Changgyu Seok Yoo Sei Park Yangdo Kim Department of Materials Science and Engineering Pusan National UniversityBusan 46241Republic of Korea BK21 Four Innovative Graduate Education Program for Global High-tech Materials&PartsPusan National UniversityBusan 46241Republic of Korea Department of Materials Science and Engineering Pohang University of Science and Technology(POSTECH).Pohang 37673Republic of Korea

Developing highly active and cost-effective electrocatalysts for enhancing the hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)is a significant challenge for overall water ***-incorporated nickel iron(oxy)hydroxide(S-NiFeOOH)nanosheets were directly grown on commercial nickel foam using a galvanic corrosion method and a hydrothermal *** incorporation of sulfur into NiFeOOH enhanced the catalytic activity for the HER and OER in 1 M KOH *** enhanced catalytic activity is attributed to the change in the local structure and chemical states due to the incorporation of *** performance for overall water splitting was achieved with an alkaline water *** was realized by employing S-NiFeOOH as a bifunctional electrocatalyst,thereby outperforming a water electrolyzer that requires the usage of precious metal electrocatalysts(i.e.,Pt/C as the HER electrocatalyst and IrO_(2) as the OER electrocatalyst).Moreover,when driven by a commercial silicon solar cell,an alkaline water electrolyzer that uses S-NiFeOOH as a bifunctional electrocatalyst generated hydrogen under natural *** study shows that S-NiFeOOH is a promising candidate for a large-scale industrial implementation of hydrogen production for overall water splitting because of its low cost,high activity,and *** addition,the solar-driven water electrolyzer using S-NiFeOOH as a bifunctional electrocatalyst affords the opportunity for developing effective and feasible solar power systems in the future.

关键词： Overall water splitting Hydrogen production Sulfur incorporated NiFe(oxy)hydroxide Electrocatalysts Solar-driven water splitting

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Synthesis of coral-like structures of Pr-Yb co-doped YIG: Structural,optical, magnetic and antimicrobial properties

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Journal of Rare Earths 2024年第3期42卷 543-554,I0004页

作者： A.Fernandez Francisca P.Araujo Y.Guerra S.Castro-Lopes J.Matilla-Arias Idglan S.de Lima Edson C.Silva-Filho Josy A.Osajima F.Guerrero R.Pena-Garcia Federal University of Piau Graduate Program in Materials Science and EngineeringTeresinaPIBrazil Federal Rural University of Pernambuco Academic Unit of Cabo de Santo AgostinhoCabo de Santo AgostinhoPEBrazil Federal University of Piaui Department of PhysicTeresinaPBrazil Federal University of Pernambuco Graduate Program in Materials ScienceRecifePEBrazil University of Granma Departmentof Basic Sciences and Applied InformaticsFaculty of Technical SciencesBayamoCuba Federal University of Amazonas Department of PhysicManausAMBrazil Federal University of Pernambuco Department of PhysicRecifePEBrazil

Coral-like structures of the Y_(3-x)Pr_(x)Fe_(5-y)Yb_(y)O_(12),(0.00 ≤ x ≤ 0.04, 0.00 ≤ y ≤ 0.02) compound were synthesized using the sol-gel method. Structural investigation certified the YIG cubic crystal structure formation, without any secondary phase. It is shown that, the relatively large ionic radius of the dopant cations results in an expansion of the lattice parameter, variations in the Iona-O-Iondangle, Iona-O,Iond-O and Ionc-O bond distances and decrease in the average crystallite size. Fourier transform infrared(FTIR) and Raman measurements are essential to testify the single-phase formation of YIG crystal structure and are observed changes in the stretching and vibrational modes, respectively. The morphological study, energy dispersive spectroscopy(EDS) spectra and textural properties show corallike structures, peaks associated with Pr^(3+) and Yb^(3+) atoms and the effect of dopants on surface area,diameter, and pore volume, respectively. The optical analysis from diffuse reflectance spectra witnessed an increase in the optical gap band, a decrease in Urbach energy and blue shift in the charge transfer,correlated with the expansion of the unit cell due to the dopant's insertion in the YIG structure. A typical ferrimagnetic behavior is exhibited by the Y_(3-x)Pr_(x)Fe_(5-y)Yb_(y)O_(12)compound. The saturation magnetization(M_(s)), cubic anisotropy constant(K_(1)) and coercive field(H_(c)) increase with the Pr^(3+)cations content, as consequence of their magnetic nature and distribution around of Fe^(3+)ions due to the coexistence with the Yb^(3+). Finally, for the first time, antibacterial tests by mean of the direct contact method were performed for YIG co-doped with Pr^(3+)and Yb^(3+)and it is shown that, relatively high dosages of Pr^(3+) cations favored the activity against S. aureus, therefore, a new biological property for YIG doped with rare earths is presented.

关键词： Yttrium iron garnet(YIG) Coral-like structures Rare earths Band gap energy Magnetic properties Antimicrobial properties

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Porphyrin-Grafted Poly(ethylene terephthalate) as a Reusable and Highly Selective Colorimetric Probe for Mercuric Ion Contaminants in Aqueous Samples

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ACS Applied materials and Interfaces 2024年第30期16卷 39195-39205页

作者： Atayde, Eduardo C. Takenaka, Yasumasa Abe, Hideki Wu, Ming-Rou Wu, Kevin C.-W. Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Department of Chemistry National Tsing Hua University Department of Chemical Engineering National Taiwan University Bioplastic Research Team RIKEN Center for Sustainable Resource Science Department of Chemical Engineering and Materials Science Yuan Ze University Department of Chemical Engineering Chung Yuan Christian University

Heavy metals are the most hazardous water pollutants, with severe health and environmental consequences. Among these, mercuric (Hg2+) ions are known to cause detrimental health issues in both humans and aquatic life. ... 详细信息

Heavy metals are the most hazardous water pollutants, with severe health and environmental consequences. Among these, mercuric (Hg²⁺) ions are known to cause detrimental health issues in both humans and aquatic life. Due to this, several analytical techniques have been devised to detect and quantify the amount of this ion. However, most of these require advanced instrumentation, prolonged analysis time, and sample preparation. In this study, a low-cost and highly reusable colorimetric probe was developed by grafting porphyrin to poly(ethylene terephthalate) sheets using an oxazoline polymer as covalent adhesive. Upon exposure to trace amounts of Hg²⁺ in solution, the fabricated material visually transitioned from faint brownish pink to green by the complexation mechanism. Additionally, the transparency of this probe allowed the quantitative spectrophotometric determination of the Hg²⁺ concentration in aqueous samples. It was also shown that the material is highly stable, which can be reused for more than 50 times without significant decline in its performance, hence, making it suitable for the onsite monitoring of mercuric ion contamination in different bodies of water. © 2024 The Authors. Published by American Chemical Society.

关键词： colorimetric probe mercuric ion oxazoline PET porphyrin

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