jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chao Jiang | Xiao Yang | Xiangming He | Chunyang Wang | Haisheng Chen | Xinghua Zheng | Fuxin Liang
Source: Nature Communications (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Janus particles stabilized asymmetric porous composites for thermal rectification Thermal rectification is a noteworthy phenomenon of asymmetric material, which enables the directional transfer of thermal energy. But the design and construction of such asymmetric thermal conductive materials with complex structures are full of challenges. Here, an additive manufacturing method is proposed to fabricate asymmetric porous composites from layer-by-layer cast emulsions, stabilized with Janus particles (JPs), for thermal rectification. The emulsions are remarkably stable, allowing each layer to be manipulated independently without interference, resulting in a porous structure with significant asymmetry. The thermal rectification of JPs-stabilized asymmetric porous composites (JAPCs) is investigated through both experiments and simulations. It is found that their thermal rectification ratios can be adjusted by altering the contrast between the two layers of the asymmetric porous composites, with a maximum value of 38%. This emulsion casting additive manufacturing method is suitable for large-scale production. A simple model demonstrates the potential of JAPCs to regulate thermal energy in ambient conditions with fluctuating temperatures. It is explored to achieve multilayer alternating porous composites, which cannot be achieved with gradient asymmetric approaches. This method provides a practical way to design and fabricate complicated porous structures with potential applications in additive manufacturing. Composite material ; Materials science ; Porosity ; Rectification ; Thermal ; Janus ; Janus particles ; Nanotechnology Pickering emulsions and particle stabilization ; Heat and Mass Transfer in Porous Media ; Solar-Powered Water Purification Methods
Authors: Thanapat Pongkulapa | Ji-Eun Irene Yum | Callan D. McLoughlin | Brandon Conklin | Tomotaka Kumagai | Li Ling Goldston | Hiroshi Sugiyama | Soyoung Park | Ki‐Bum Lee
Source: Small (article, 2025-02-25)
Field: Materials Science — Materials Chemistry

NIR‐Induced Photoswitching Hybrid DNA Nanoconstruct‐Based Drug Delivery System for Spatiotemporal Control of Stem Cell Fate Precise spatiotemporal control of drug delivery is extremely valuable for regulating stem cell fate, particularly in stem cell differentiation. A novel near-infrared (NIR)-mediated spatiotemporal delivery system is reported combining photo-switchable arylazopyrazole (AAP)-containing DNA strands and upconversion nanoparticles (UCNPs). This nano-drug delivery system (NDDS) enables precise modulation of DNA duplex structures in response to NIR stimuli, overcoming the limitations of traditional UV-responsive systems. AAP derivatives with enhanced photoswitching efficiency (≈98%) and significantly improved cis-form stability are engineered. The successful delivery of curcumin, a neurogenic compound with an affinity for the minor groove of DNA, to human neural stem cells (NSCs) is achieved using UCNP-DNA-AAP constructs. Upon 980 nm NIR light exposure, UCNPs efficiently up-converted NIR to UV light, triggering AAP photoisomerization and DNA dissociation, thus releasing curcumin. This approach enabled efficient spatiotemporal control over NSC differentiation while facilitating neuroprotection. Immunofluorescence and gene expression analyses demonstrated enhanced neuronal mRNA levels and neurite outgrowth in treated cells. In short, the NIR-mediated photo-switchable NDDS offers a precise and innovative approach to control stem cell fate, enabling spatiotemporal regulation of cellular processes. This technology has significant potential applications in nanomedicine and neuroscience, where precise drug delivery is crucial for targeted neural interventions. Drug delivery ; Stem cell ; Nanotechnology ; DNA ; Biophysics ; Drug ; Chemistry ; Materials science ; Cell biology ; Biology ; Pharmacology ; Biochemistry Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics ; Photoreceptor and optogenetics research
Authors: Illia Serhiienko | Michael Parzer | Fabian Garmroudi | Andrei Novitskii | Naohito Tsujii | Tarachand Tarachand | E. Bauer | Yuri Grin | Takao Mori
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Pivotal role of Sb vacancies in quaternary half-Heusler thermoelectrics The pivotal role of intrinsic defects in nominally stoichiometric X(Fe 0.5 Ni 0.5 )Sb quaternary half-Heuslers (X = Ti, Zr, or Hf) is revealed. The Sb vacancies naturally occur during synthesis and can alter the conduction behavior from n-to p-type. Quaternary ; Materials science ; Condensed matter physics ; Thermoelectric materials ; Geology ; Physics ; Composite material Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Intermetallics and Advanced Alloy Properties
Authors: Kusum Kumari | Shruti Moorthy | Saurabh Kumar Singh
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Single-ion magnet behaviour in highly axial lanthanide mononitrides encapsulated in boron nitride nanotubes: a quantum chemical investigation Lanthanide-based single-ion magnets (Ln-SIMs) have garnered significant interest for their potential application in molecular-level information storage devices. Among various strategies to enhance the magnetization blocking barrier in SIMs, synthesizing highly axially symmetric compounds is the most promising approach. In the present work, using state-of-the-art computational tools, we have thoroughly examined the electronic structure, bonding, and magnetic anisotropy of lanthanide mononitrides <b>[LnN]</b> (where Ln = Dy(III) and Tb(III)) and their encapsulation in zigzag boron nitride nanotubes (BNNTs) with diameters of (8,0) and (9,0) to explore novel hybrid assemblies. Using periodic density functional theory calculations and energy decomposition analysis, we have thoroughly analyzed the structural and energetic perspectives towards encapsulation of <b>[LnN]</b> molecules in parallel and perpendicular modes in BNNT(8,0) (8Ln|| and 8Ln⊥) and BNNT(9,0) (9Ln|| and 9Ln⊥) tubes. Binding energy calculations suggest that the parallel arrangement of <b>[LnN]</b> is energetically more favourable (>30 kJ mol<sup>-1</sup>) than the perpendicular arrangement, with the BNNT(8,0) tube being energetically more preferred over the BNNT(9,0) tube for encapsulation. Non-covalent interaction plots clearly show dominant van der Waals interactions in 8Dy||/8Tb||, stabilizing it compared to other assemblies. CASSCF calculations suggest that both <b>[TbN]</b> and <b>[DyN]</b> show a pure Ising-type ground state with a giant barrier height of >1800 cm<sup>-1</sup> and strictly no ground-state quantum tunnelling of magnetization. CASSCF calculations predict that the 8Dy|| and 8Tb|| assemblies show record high <i>ab initio</i> blockade barrier (<i>U</i><sub>cal</sub>) values of ∼1707 and 1015 cm<sup>-1</sup>, respectively. Although 9Dy⊥ is an energetically unfavourable mode, this orientation benefits from the tube's crystal field, which leads to a <i>U</i><sub>cal</sub> value of ∼1939 cm<sup>-1</sup>, suggesting that encapsulation could further enhance the <i>U</i><sub>cal</sub> values. Contrarily, the <b>[TbN]</b> molecules show a dramatic increase in the tunnel splitting values upon encapsulation in BNNT tubes, leading to a drastic decrease in <i>U</i><sub>cal</sub> values. Our <i>in silico</i> strategy offers insights into the magnetic anisotropy of simple <b>[DyN]</b> and <b>[TbN]</b> molecules and possible ways to integrate these molecules into BNNTs to generate hybrid magnetic materials for information storage applications. Boron nitride ; Lanthanide ; Magnet ; Materials science ; Quantum chemical ; Boron ; Ion ; Nanotechnology ; Chemical engineering ; Chemistry ; Organic chemistry ; Molecule ; Physics Magnetism in coordination complexes ; Graphene research and applications ; Advanced NMR Techniques and Applications
Authors: Sen Fu | Zhenyu Cheng | Jintang Zhou | Hao Cui | Yijie Liu | Wenhui Zhu | Lvtong Duan | Shunan Wang | Zhenglin Liu | Yan Yi | Hongbao Zhu | Bo Wei | Zhengjun Yao
Source: Nano Research (article, 2025-06-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interface engineering of controllable sulfurized NiCo-LDH heterostructures enhances electromagnetic wave absorption performance The wide application of electromagnetic technology has led to increasingly frequent information transmission and communication interconnection. When the intensity of the disordered radiation of electromagnetic waves is too high, it will cause electromagnetic pollution and pose a huge threat to human health or the survival of other animals and plants. How to ingeniously design absorbing materials is the key to solving the problem. This paper proposes a new design concept. The Co-based zeolite imidazolite-structured material ZIF-67 was selected as the main body of the MOFs template, and the dodecahedral structured ZIF-67 nanoparticles were prepared using the classic ion-ligand process. Subsequently, a dodecahedral NiCo-LDH nanoparticle precursor composed of NiCo bimetallic hydroxide nanosheets with hollow edges and interior was obtained based on the liquid-phase cationic etching process. On this basis, TAA was selected as the vulcanizing agent, and the ZIF-67-derived sulfide inheriting the micro-nano structure of the precursor was obtained through liquid-phase hydrothermal vulcanization. The vulcanization growth mechanism and electromagnetic wave absorption mechanism of the MOF<sub>S</sub>-derived sulfide were deeply explored. Heterojunction ; Interface (matter) ; Absorption (acoustics) ; Materials science ; Optoelectronics ; Electromagnetic radiation ; Chemical engineering ; Nanotechnology ; Composite material ; Optics ; Engineering ; Physics Electromagnetic wave absorption materials ; Electrical Contact Performance and Analysis ; Flame retardant materials and properties
Authors: Alexandre Fonseca | Paul Grey | Bruno Mendes | Wadood Y. Hamad | Elvira Fortunato | Rodrigo Martins | L. Pereira | Diana Gaspar
Source: Advanced Optical Materials (article, 2025-01-31)
Field: Materials Science — Biomaterials

Polarization‐Dependent Color Modulation in Electrodeposited Cellulose Nanocrystals and Birefringent Multilayers Abstract Cellulose nanocrystals (CNCs) can self‐organize into a chiral nematic liquid crystal phase with a left‐handed helical arrangement, resulting in structurally intrinsic photonic properties in the dry state. These include iridescence and the selective reflection of left circular polarized light, where the wavelength is typically defined by the surface chemistry and charge of the CNCs before self‐assembly. This work demonstrates how passive and dynamic stimulation can modulate the reflected wavelength across the entire visible light range. While the former is achieved through ion exchange at the CNC surface and electrophoretic deposition, the latter can be achieved by combining CNC layers with a thin‐film heater. Further, the multilayer electrodeposited CNC films are combined with a birefringent polypropylene tape as a retardation plate to enable reflection of both left‐handed and right‐handed circularly polarized light (LCPL and RCPL, respectively). This architecture allows various colors in LCPL and RCPL channels to be obtained, depending on the number of layers and the initial photonic bandgap conditions of the CNC films, which will not be possible with regular self‐assembled CNC films. The results obtained demonstrate the potential of CNC multilayer birefringent structures to be applied in photonics, imaging, sensing, and information processing. Materials science ; Birefringence ; Polarization (electrochemistry) ; Nanocrystal ; Optoelectronics ; Cellulose ; Nanotechnology ; Optics ; Chemical engineering Advanced Cellulose Research Studies ; Liquid Crystal Research Advancements ; Electrowetting and Microfluidic Technologies
Authors: Xiao Zhang | A.J.B. Kemperman | Henk Miedema | Esra te Brinke | Wiebe M. de Vos
Source: Journal of Membrane Science (article, 2025-03-22)
Field: Materials Science — Surfaces, Coatings and Films

Crosslinking PDADMAC/PSS polyelectrolyte multilayer membranes for stability at high salinity Polyelectrolyte multilayer (PEM) nanofiltration (NF) membranes based on PDADMAC (poly (diallyldimethylammoniumchloride)) and PSS (poly (sodium 4-styrenesulfonate)) are known for their high physical and chemical stability. However, under high salinity conditions, the stability of these membranes is compromised due to weakened electrostatic interactions, leading to increased permeability and decreased retention. This study addresses this challenge by crosslinking PDADMAC/PSS multilayers with the photosensitive, negatively charged crosslinker DAS (disodium 4,4′-diazidostilbene-2,2′-disulfonate tetrahydrate). Initially, this crosslinking is studied on model surfaces, demonstrating full stability against desorption by surfactants at high enough DAS concentrations (1 g L −1 ) and at long enough UV exposure (10 min). Experiments on PEM membranes demonstrate that DAS crosslinking significantly enhanced the stability of PDADMAC/PSS membranes at high salinity, with no permeability increase or loss of selectivity observed up to 1.5 M NaCl, in contrast to non-crosslinked membranes showing a reversible 61 % permeability increase and an irreversible loss in MgSO 4 retention of 15 %. At 4 M NaCl, the permeability of non-crosslinked membranes increased by 300 % versus 90 % for crosslinked membranes, again indicating the improved stability of the latter. Crosslinking with DAS further allows tuning of the membrane properties, denser membranes are formed with a lower molecular weight cut-off (MWCO), from around 861 Da of non-crosslinked membranes to around 354 Da of membranes crosslinked with a low DAS concentration (1 g L −1 ). DAS introduces negative charges (sulfonic acid groups) into the PEMs, changing the membrane charge from positive to highly negative, as evidenced by the high Na 2 SO 4 retention (∼95 %) and low CaCl 2 retention (∼7 %) of crosslinked membranes. This study demonstrates the potential of crosslinking with DAS to produce stable PDADMAC/PSS NF membranes with tunable selectivity for challenging separation processes in high-salinity environments. • PDADMAC/PSS multilayer is crosslinked with photosensitive, negatively charged DAS. • Crosslinking enhances PEM stability against surfactants and high-salinity conditions. • Crosslinked membranes show improved stability in filtration up to 4 M NaCl. • Membrane surface charge shifts from positive to negative with DAS incorporation. • Crosslinking enhances pure water permeability and salt retention. Polyelectrolyte ; Membrane ; Salinity ; Chemical engineering ; Chemistry ; Materials science ; Engineering ; Polymer ; Geology ; Organic chemistry ; Biochemistry Polymer Surface Interaction Studies ; Membrane Separation Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Aheli Ghatak | Gargi Bhatt | Rajanikanta Rana | Sandeep K. Gupta | Franc Meyer | Gopalan Rajaraman | Ramaswamy Murugavel
Source: Chemistry - An Asian Journal (article, 2025-01-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unravelling the Role of Sterically Encumbered Ligands in Tuning the Magnetic Properties of Lanthanide‐Based <i>D</i><sub>5h</sub> Single‐Ion Magnets Isostructural Dy(III) and Er(III) complexes [L<sup>1</sup> <sub>2</sub>Ln(H<sub>2</sub>O)<sub>5</sub>][I]<sub>3</sub> ⋅ L<sup>1</sup> <sub>2</sub> ⋅ (CH<sub>2</sub>Cl<sub>2</sub>) (Ln=Dy (1), Er (3)) and [L<sup>2</sup> <sub>2</sub>Ln(H<sub>2</sub>O)<sub>5</sub>][I]<sub>3</sub> ⋅ L<sup>2</sup> <sub>2</sub> ⋅ (CH<sub>2</sub>Cl<sub>2</sub>)<sub>2</sub> (Ln=Dy (2), Er (4)), with distorted pentagonal bipyramidal geometry (D<sub>5h</sub>) around the central metal were synthesized by utilizing two bulky phosphonamide ligands, adamantyl phosphonamide, (Ad)P(O)(NH<sup>i</sup>Pr)<sub>2</sub> (L<sup>1</sup>) and carbazolyl phosphoramide (Cz)P(O)(NH<sup>i</sup>Pr)<sub>2</sub> (L<sup>2</sup>). The resultant complexes were investigated for their magnetic properties in order to elucidate the impact of modification of the coordinating P-O bond environment either by increasing steric bulk and/or introduction of a third P-N bond at the central phosphorus atom. Magnetic studies revealed substantial energy barriers (U<sub>eff</sub>) of 640 K and 491 K for Dy compounds 1 and 2, respectively, rendering them as some of the best-performing air-stable SIMs amongst the class of SIMs with D<sub>5h</sub> symmetry. Compounds 1 and 2 exhibit magnetization blocking (T<sub>B</sub>) at 6.5 K and 6 K, respectively, at a sweep rate of 20 Oe/s. Compound 1 benefits from increased lattice intermetallic distances due to bulky adamantyl substituent, but exhibits a significant deviation from linear axial (P)O-Dy-O(P) geometry (173.7(1)°). In addition to the deviation from linearity, the incorporation of a bulky adamantane (or carbazole) ligand in complex 1 (or 2) was found to result in relatively strong Dy…H-C agostic interactions, with distances of 3.698 Å (3.376 Å). These interactions are expected to induce transverse anisotropy. Ab initio CASSCF/RASSI-SO/SINGLE_ANISO calculations offer valuable insights into the dynamics of magnetic relaxation and the impact of axial bulkiness on the anisotropy of D<sub>5h</sub> systems. Beyond highlighting the crucial role of crystal field and symmetry in achieving high-temperature SIMs, this study also explores how the secondary coordination sphere can be engineered to create novel SIMs. Crystallography ; Isostructural ; Pentagonal bipyramidal molecular geometry ; Steric effects ; Lanthanide ; Agostic interaction ; Chemistry ; Bond length ; Ligand (biochemistry) ; Intermetallic ; Materials science ; Crystal structure ; Ion ; Stereochemistry ; Metal Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Inorganic Chemistry and Materials
Authors: İsa Sıdır | Yadigar Gülseven Sıdır | Halil Berber | M. Luísa Ramos | Licínia L. G. Justino | Rui Fausto
Source: Molecules (article, 2025-02-06)
Field: Materials Science — Materials Chemistry

Reversal in Solvatochromism, enol-imine/keto-amine Tautomerism and (E)-(Z) Photoisomerizations in a Benzylidene Aniline Schiff Base Derivative in Different Solvents A novel Schiff base, (<i>E</i>)-4-acetyl-<i>N</i>-(4-hydroxy-3-methoxybenzylidene)aniline (abbreviated as A<i>N</i>HMA), was synthesized and characterized using infrared and <sup>1</sup>H- and <sup>13</sup>C-NMR spectroscopies. Optical properties in different solvents were evaluated using UV-vis absorption spectroscopy. The compound is shown to exhibit both positive and negative solvatochromism with reversal occurring for solvents with <i>E</i><sub>T</sub>(30)~45 (e.g., DMSO). The solvatochromic behavior of the compound was found to be strongly dependent on the hydrogen bond abilities and polarizability of the solvent, the observed reversal in solvatochromism being explained by the change in the dominant solvent effects in non-polar and polar-aprotic solvents (H-bond acceptor ability of the solvent and polarizability) compared to polar-protic solvents (H-bond donor ability), according to the developed Catalán multiparametric solvatochromic model. In all freshly prepared solutions studied, the (<i>E</i>)-enol-imine tautomer of the compound was found to strongly predominate over the keto-amine tautomeric forms, the latter increasing their populations over time in the presence of H-bond donor/acceptor species. Irradiation of A<i>N</i>HMA with UV light (<i>λ</i> ≥ 311 nm) was also investigated in several solvents and shown to follow a general pattern, with the conversion of the (<i>E</i>)-enol-imine tautomer into the keto-amine forms in a solvent-mediated enol-imine/keto-amine tautomerism, and (<i>Z</i>)→(<i>E</i>) C=C isomerization between the keto-imine forms. The experimental results received support from an extensive series of calculations on the structure and UV-vis spectra of the relevant tautomeric/isomeric forms of the compound performed at the DFT(B3LYP)/6-311++G(d,p) level of approximation (including time-dependent DFT calculations and solvent consideration). Solvatochromism ; Tautomer ; Chemistry ; Imine ; Photochemistry ; Enol ; Hydrogen bond ; Schiff base ; Keto–enol tautomerism ; Solvent ; Isomerization ; Aniline ; Medicinal chemistry ; Organic chemistry ; Polymer chemistry ; Molecule Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Free Radicals and Antioxidants
Authors: Sangharatna M. Ramteke | J. Grez | Darío Zambrano | Andreas Rosenkranz | Max Marian
Source: Tribology Letters (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Mechanical and Bio-tribological Behavior of Ti3C2Tx-Reinforced CoCrMo Composites Fabricated by Additive Manufacturing Abstract This study presents the bio-tribological analysis of Ti 3 C 2 T x -reinforced CoCrMo matrix composites fabricated by laser beam powder bed fusion. Raman spectroscopy confirmed the structural and functional integrity during metal matrix composite (MMC) fabrication, while Vickers hardness increased with Ti 3 C 2 T x content. Together with roughness and wettability, Ti 3 C 2 T x -reinforced CoCrMo composites create a favorable balance between hardness, surface roughness, and hydrophilicity, making them suitable for biomedical applications. Bio-tribological analyses under dry and substitute synovial body fluid (SBF)-lubricated conditions revealed a substantial wear reduction of 78 and 39% compared to reference. These findings underscore Ti 3 C 2 T x ' ability to mitigate wear through enhanced interfacial interactions and lubrication, promising advancements in biomedical implants. Graphical abstract Materials science ; Tribology ; Composite material MXene and MAX Phase Materials ; Advanced materials and composites ; Titanium Alloys Microstructure and Properties
Authors: Fangyuan Wang | Weixia Lin | C. H. Yeh | Yu Lan | Yu Zhao
Source: Angewandte Chemie International Edition (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Desymmetrization of 1,4‐Diynes by Allylic Alcohol‐Triggered Redox Enyne Cycloisomerization We report herein an unprecedented desymmetrization of 1,4-diynes via a Rh-catalyzed asymmetric redox cycloisomerization. This method adopts allylic alcohol-containing diynes and provides efficient access to multi-functional pyrrolidines and tetrahydrofurans in high to excellent stereoselectivities. Mechanistic studies highlighted an innovative catalytic pathway that differs from the classical enyne cycloisomerization and involves initiation at the allylic alcohol moiety. Diverse derivatizations of the heterocyclic products including intriguing skeletal rearrangements have also been demonstrated. Cycloisomerization ; Desymmetrization ; Enyne ; Allylic rearrangement ; Moiety ; Chemistry ; Alcohol ; Stereochemistry ; Catalysis ; Combinatorial chemistry ; Redox ; Organic chemistry ; Enantioselective synthesis Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Mai S. Rashwan | Md. Masud Alam | Seyed Hassan Jaberi | A. Al-Sheikh | Anna Cristina S. Samia | Harihara Baskaran | Clemens Burda
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic enhancement of photothermal conversion in hydrogels using gold nanorods Photothermal conversion of gold nanorods and nanospheres in agarose hydrogels are compared under NIR laser irradiation ensuring equal optical absorbances at the excitation wavelengths. Photothermal therapy ; Nanorod ; Plasmon ; Nanotechnology ; Materials science ; Self-healing hydrogels ; Photothermal effect ; Colloidal gold ; Nanoparticle ; Optoelectronics ; Polymer chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Solar-Powered Water Purification Methods