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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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Effect of the addition of functionalized graphene nanoplatelets to cellulose nanofibrils

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Cellulose 2025年 1-12页

作者： Alves, Lucas Repecka Gomes, David Rodrigues de Jesus Barros, Marcus Felippe Carriello, Giovanni Miraveti Pegoraro, Guilherme Manassés de Almeida, Raphael Leonardo de Oliveira Zaldguer, Edson Beltrami, Mateus Zattera, Ademir José Zimmermann, Matheus Vinícius Gregory de Menezes, Aparecido Junior Polymers from Renewable Sources Group – GP²FR Graduate Program in Materials Science Federal University of São Carlos SP Sorocaba 18052-780 Brazil Federal University of São Carlos SP Sorocaba 18052-780 Brazil Graduate Program in Science and Materials Engineering University of Extremo Sul Catarinense SC Criciúma 88806-000 Brazil Graduate Program in Process Engineering and Technologies University of Caxias do Sul RS Caxias do Sul 95070-560 Brazil

The development of sustainable, high-performance materials, such as cellulose nanofibrils (CNFs), is key to advancing eco-friendly technologies. Integrating functionalized graphene nanoplatelets (FGNs) into CNFs can significantly enhance their mechanical, thermal, and electrical properties. However, the effects of FGN content and reaction time on CNF-based composites remain underexplored. This study aims to assess the impact of adding FGNs at 10% and 40% by weight to CNFs, as well as the effect of reaction times (60 and 120 min), on the properties of the resulting nanocomposites through a 2² factorial design. The samples were characterized using FTIR, SEM, XRD, TG, and EC tests. The results showed that the incorporation of FGNs led to chemical interactions and improved adhesion within the nanocellulose matrix, as evidenced by FTIR and SEM. XRD patterns indicated the formation of nanocomposites with characteristic graphite peaks and a reduction in crystallinity of up to 35.26% as FGN content increased. Thermal analysis revealed that higher FGN amounts reduced the thermal stability of the samples by up to 43.82%, while EC tests showed that the resulting nanocomposites are semiconductors, with electrical conductivity ranging from 0.12 to 0.53 S m⁻¹. These results highlight the potential of FGN-CNF nanocomposites for applications requiring specific thermal and electrical properties, such as bioelectronics and low-power sensors, paving the way for the development of sustainable, high-performance materials for eco-friendly electronic devices. © The Author(s), under exclusive licence to Springer Nature B.V. 2025.

关键词： Cellulose nanofibrils Functionalized materials Graphene nanoplatelets Nanocomposites

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Polyetheretherketone (PEEK) Implant Functionalization with Magnetron-Sputtered SrTiO3 for Regenerative Medicine

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Plasma Medicine 2023年第3期13卷 53-67页

作者： Harumningtyas, Anjar Anggraini Ito, Tomoko Ikuta, Masato Kaito, Takashi Hamaguchi, Satoshi International Priority Graduate Program on Applied and Engineering Physics Division of Precision Engineering and Applied Physics Osaka University Osaka Japan Yogyakarta Indonesia Division of Materials and Manufacturing Science Graduate School of Engineering Osaka University Osaka Japan Department of Orthopaedic Surgery Osaka University Graduate School of Medicine Osaka Japan

Polyetheretherketone (PEEK) is a polymer widely used for artificial bone implants but exhibits a low affinity for bone tissue and lacks osteoconductivity and osseointegration. Because strontium (Sr) is known to enhance bone growth, PEEK implants coated with strontium titanate [SrTiO3 (STO)] are expected to improve the bone growth around them. In this study, STO was deposited on model PEEK implants by magnetron sputtering deposition and its ability to release Sr2+ ions to a surrounding phosphate-buffered saline (PBS) solution was examined. It was found that, in the early stage of the deposition process, STO on a PEEK surface exhibits irregular surface structures with many holes. The amount of Sr stored in the STO film increases with the increasing film thickness but the release rate of Sr2+ ions from the STO film to the surrounding PBS also increases with the film thickness, limiting the duration of effectiveness of the STO-coated PEEK films. It was found, however, that a three-layer titanium (Ti)-STO-Ti film deposited on PEEK allows a steady release of Sr2+ ions to the surrounding PBS for an extended period. © 2023 by Begell House, Inc. ***.

关键词： Titanium compounds

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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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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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