jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Philip Lenz (17692814) | Uta Sazama (2133145) | Michael Steiger (6420131) | Michael Fröba (1420699)
Source: Figshare (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

Periodic MesoporousOrganosilicas as Host Materialsfor Studying Surface Chemistry Effects on the Freezing and MeltingBehavior of Nanoconfined Water The impact of surface hydrophilicity on the freezing, melting, and nonfreezable layer of nanoconfined water remains debated. Variability in material types, pore sizes, surface functionality organization, and experimental conditions complicate direct comparisons and conclusions. To address this, periodic mesoporous organosilicas (PMOs) with a uniform divinylbenzene bridging unit were used. By fine-tuning hydrophilicity and pore sizes, confined water’s phase behavior was studied via differential scanning calorimetry (DSC). Comparing gas-phase adsorption and incipient wetness as filling methods revealed an increased <i>t</i>-layer density with the latter. Surface hydrophilicity has little effect on melting point depression in larger pores but becomes increasingly influential as pore size decreases. The nonfreezable layer thickness was evaluated using the Gibbs–Thomson equation and geometric enthalpy-based calculations. In hydrophobic PMOs, water exhibited larger melting point depression, lower specific enthalpies, and thicker interfacial layers than in hydrophilic ones. In contrast, charged PMOs behaved differently: despite higher hydrophilicity, confined water exhibited a larger melting temperature depression, lower specific enthalpy, larger critical pore radius, and comparatively thicker <i>t</i>-layers, likely due to higher disorder of the hydrogen-bonding network close to the surface. Moreover, the <i>t</i>-layer density did not follow a simple trend based solely on hydrophilicity. These results highlight the complex interplay between pore size, surface chemistry, and interfacial water behavior, offering valuable insights into confined water properties and phase transitions. Melting-point depression ; Mesoporous material ; Differential scanning calorimetry ; Adsorption ; Melting point ; Mesoporous organosilica ; Freezing-point depression ; Phase (matter) Mesoporous Materials and Catalysis ; Aerogels and thermal insulation ; Nanopore and Nanochannel Transport Studies
Authors: Ye Liu (296340) | Svenja Weigold (19023129) | Linghao Yan (4473799) | Zixuan Wei (6685700) | Malte Hanne (21552849) | Olena Tverskoy (1393279) | Sifan You (11301564) | Miao Xie (2009455) | Yanfang Zhang (697868) | Qiang Chen (114038) | Frank Rominger (63178) | Uwe H. F. Bunz (7365122) | Jan Freudenberg (159669) | Shixuan Du (1511089) | Klaus Müllen (1264797) | Lifeng Chi (396288)
Source: Figshare (article, 2025-06-16)
Field: Chemistry — Organic Chemistry

Steering Magnetic Couplingin Diradical NonbenzenoidNanographenes Magnetic properties arising from controlled spin–spin interactions hold great promise for applications in spintronics and quantum technologies. In nanographenes, pentagonal and heptagonal rings introduce geometric frustration and sublattice imbalance, fundamentally altering spin localization and facilitating the emergence of open-shell structures. The precise engineering of magnetic order and coupling strength in the resulting nonbenzenoid nanographenes, however, remains a challenging and underexplored area. Here, we demonstrate an on-surface synthesis of nanographenes incorporating five- and seven-membered rings through a sequence of intramolecular C–C bond formations between methyl and aryl units. Two products are generated: the partially cyclized intermediate MAAT and the fully cyclized end product MAZC. Due to the presence of iodo groups, the resulting monomers obtained can be covalently connected via Ullmann-like coupling in variable modes, enabling programmable spin arrangements. While MAZC exists as a nonmagnetic species, MAAT featuring one seven-membered ring holds an unpaired <i>S</i> = 1/2 spin and exhibits Kondo resonance on a metal surface. By change of the connectivity between two MAAT units, tunable magnetic ground states and precise control over the exchange-interaction strength can be achieved. These findings, supported by scanning probe microscopy and density functional theory, establish a novel strategy for designing defined carbon nanostructures with tailored topological defects and offer fine-tuned manipulation of molecular magnetism. Spintronics ; Diradical ; Coupling (piping) ; Intramolecular force ; Spin (aerodynamics) ; Inductive coupling ; Topology (electrical circuits) ; Monomer ; Covalent bond Synthesis and Properties of Aromatic Compounds ; Surface Chemistry and Catalysis ; Magnetism in coordination complexes
Authors: Fabian
H. Sobotta (22110941) | Bas G. P. van Ravensteijn (10306464) | Ilja K. Voets (1289352)
Source: Figshare (article, 2025-08-22)
Field: Chemistry — Organic Chemistry

Sequence-Controlled Neutral-Ionic Multiblock-LikeCopolymers through Switchable PIESA in a One-Pot Approach Control over the composition and sequence of synthetic copolymers represents one of the most challenging targets in modern polymer science, in particular, for the labor- and time-consuming preparation of copolymers bearing ionic moieties. Though so far primarily focused on the assembly of coacervate nanostructures, we leverage polymerization-induced electrostatic self-assembly (PIESA) to achieve control over the composition and sequence of neutral-ionic copolymers and create complex chain topologies from equimolar mixtures of neutral and ionic monomers in a direct, one-pot process in aqueous solution. We are making use of the selective recruitment of charged over neutral monomers on an oppositely charged template to modulate monomer reactivities <i>in situ</i> during a controlled radical polymerization by creating segregated reaction environments. Varying the charge density of the template simply through cycling between acidic and alkaline pH drives the preferential incorporation of ionic over charge-neutral monomers by switching the template ON and OFF. Fine-tuning the length and order of the switching cycles enables the on-demand programming of specific block sequences and compositions, and even unique, alternating multiblock-like structures become accessible in a straightforward, one-pot process. Our results demonstrate a novel concept in taking advantage of the selectivity and reversibility of supramolecular compartmentalization of (charged) macromolecular building blocks to control and modulate monomer reactivities and chain topologies. Monomer ; Copolymer ; Ionic bonding ; Polymer ; Polymerization ; Sequence (biology) ; Cationic polymerization ; Ionic strength ; Self-assembly Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Electrostatics and Colloid Interactions
Authors: Matthew G. Ellis | Oriol Colomer I. Ferrer | Muhamad Hartono | Olga Niarchou | Ali Zarkesh | Tijmen G. Euser | Ljiljana Fruk
Source: Chemistry of Materials (article, 2025-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanoelectrum across the Visible Spectrum: Tailored Ag–Au Alloy Nanoparticles with Glutathione-Enhanced Stability Nanoelectrum (Ag-Au alloy nanoparticles, Ag-Au NPs) combines the unique nanoscale characteristics of silver and gold into a single bimetallic system exhibiting synergistic properties distinct from those of individual metals. Despite their significant potential and enhanced performance in applications such as catalysis and surface-enhanced Raman spectroscopy (SERS), the use of Ag-Au NPs remains limited due to challenges in achieving controlled and reproducible synthesis. Here, we present surfactant-assisted and surfactant-free approaches for the synthesis of both hollow and solid Ag-Au NPs from AgNP seeds across a wide range of Ag to Au ratios and AgNP sizes. We highlight the synergistic role of Cl<sup>-</sup> ions and reducing agents in controlling the extent of galvanic replacement and minimizing the loss of Ag. In addition, we demonstrate for the first time the use of glutathione (GSH) as a postsynthetic capping agent to preserve structural integrity and ensure long-term colloidal stability of hollow Ag-Au NPs. These findings provide a much needed versatile and practical framework for fine-tuning the size, shape, and composition of Ag-Au NPs, facilitating the rational design of plasmonic bimetallic systems across the visible spectrum. Bimetallic strip ; Rational design ; Plasmon ; Nanoparticle ; Alloy ; Raman spectroscopy ; Nanoscopic scale ; Galvanic cell Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Yongqing Bai | Zhidong Ma | Birong Tian | Bo Fan | Xianfeng Jin | Mengxiao Chen | Zhaofeng Wang | Xiandi Wang | Xun Han
Source: ACS Nano (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

Controllable Synthesis of Gradient α/β-ZnS:Cu for Revealing the Mechanoluminescent Mechanisms ZnS:Cu, with interband direct transition, exhibits complex and tunable emission spectra due to the additional energy levels introduced by Cu doping, making it ideal for mechanoluminescent devices. However, the coexistence of α- and β-ZnS:Cu phases and diverse Cu ion doping complicates the coupling of various luminescent processes and understanding its mechanoluminescent mechanism. Here, the gradient α/β-ZnS:Cu with pure-phase and single-structure has been synthesized through an oxygen-assisted variable-temperature rapid cooling sintering method with low Cu concentration. Oxygen introduction promoted the formation of sulfur vacancies, enabling precise regulation of Cu doping amount and site. By fine-tuning the sintering process and Cu concentration, the composition of α/β-ZnS:Cu was adjusted precisely while suppressing impurities. Using this tunable-gradient α/β-ZnS:Cu, the complex luminescence processes were decoupled, confirming that the piezoelectricity of ZnS:Cu directly stimulates mechanoluminescence generation. This understanding proves valuable in refining the mechanoluminescence mechanism and enhancing the design of mechanoluminescent materials. Mechanoluminescence ; Luminescence ; Doping ; Sintering ; Piezoelectricity ; Phosphor ; Band gap Quantum Dots Synthesis And Properties ; Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials
Authors: Suman Kumar Burnwal | Mohit Srinivasan
Source: INTERNATIONAL JOURNAL OF ELECTRICAL ENGINEERING & TECHNOLOGY (article, 2025-11-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AN IMPROVED ERH-PID AND 2SPD-TO-BASED ELECTRIC VEHICLES WIRELESS CHARGING USING MAGNETIC FAR-FIELD SHIELDING MATERIALS Now-a-days, Wireless Power Transfer (WPT) is a rapidly advancing technology used to charge EVs.Yet, none of the existing works focused on FFS-aware EV wireless charging, causing significant power loss.Therefore, this paper proposes an improved ERH-PID and 2SPd-TO-based EV wireless charging using magnetic FFS materials.Firstly, the Alternating Current (AC) power is converted into Direct Current (DC) power, followed by DC-AC conversion.Here, the proposed 2SPd-TO algorithm is used to optimize the shielding structure parameters of the PTC.Then, the electromagnetic field is transferred to the Secondary Receiving Coil (SRC).Also, the frequency sensing and harmonic measurement are done.Now, the proposed ERH-PID is established to fine-tune the frequency of the PTC.Furthermore, the fuzzy logic is used to measure the inductance leakage.The proposed Hs-LCC reactive compensation is incorporated to mitigate the inductance leakage.Afterward, the AC-DC power conversion, filtering, and Wireless ; Inductive charging ; Electromagnetic shielding ; Electric vehicle ; Inductive coupling Electromagnetic wave absorption materials ; Wireless Power Transfer Systems ; Non-Destructive Testing Techniques
Authors: Yongqing Bai (6651374) | Zhidong Ma (1409590) | Birong Tian (4614577) | Biyun Fan (22407931) | Xianfeng Jin (22407934) | Mengxiao Chen (2823860) | Zhaofeng Wang (1428373) | Xiandi Wang (3909286) | Xun Han (758877)
Source: Figshare (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

ControllableSynthesis of Gradient α/β-ZnS:Cufor Revealing the Mechanoluminescent Mechanisms ZnS:Cu, with interband direct transition, exhibits complex and tunable emission spectra due to the additional energy levels introduced by Cu doping, making it ideal for mechanoluminescent devices. However, the coexistence of α- and β-ZnS:Cu phases and diverse Cu ion doping complicates the coupling of various luminescent processes and understanding its mechanoluminescent mechanism. Here, the gradient α/β-ZnS:Cu with pure-phase and single-structure has been synthesized through an oxygen-assisted variable-temperature rapid cooling sintering method with low Cu concentration. Oxygen introduction promoted the formation of sulfur vacancies, enabling precise regulation of Cu doping amount and site. By fine-tuning the sintering process and Cu concentration, the composition of α/β-ZnS:Cu was adjusted precisely while suppressing impurities. Using this tunable-gradient α/β-ZnS:Cu, the complex luminescence processes were decoupled, confirming that the piezoelectricity of ZnS:Cu directly stimulates mechanoluminescence generation. This understanding proves valuable in refining the mechanoluminescence mechanism and enhancing the design of mechanoluminescent materials. Mechanoluminescence ; Luminescence ; Doping ; Sintering ; Piezoelectricity ; Phosphor ; Coupling (piping) Quantum Dots Synthesis And Properties ; Luminescence Properties of Advanced Materials ; Carbon and Quantum Dots Applications
Authors: Mahreen Fatima | Amjad Islam Aqib | Habiba Faraz | N. S. Talib | Afshan Muneer | Safia Obaidur Rab | Mοhd Saeed
Source: Microbial Pathogenesis (review, 2025-03-19)
Field: Materials Science — Materials Chemistry

Neutering pathogens through green synthesized nanoparticles Neutering ; Microbiology ; Biotechnology ; Biology ; Medicine ; Internal medicine Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Janis Jermaks | Haiming Zhang | Thomas C. Malig | Ngiap‐Kie Lim | Johannes A. Burkhard | Chong Han | Francis Gosselin
Source: Organic Process Research & Development (article, 2025-08-12)
Field: Chemistry — Organic Chemistry

Optimization of a Parham Cyclization Aided by In Situ FTIR for an Enabling Synthesis of Tricyclo[6.2.0.0<sup>3,6</sup>]deca-1,3(6),7-trien-2-amine An enabling synthesis of tricyclo[6.2.0.03,6]deca-1,3(6),7-trien-2-amine was developed starting from p-phenylenediacetic acid. The readily available p-phenylenediacetic acid was first converted in four steps to 1,4-dibromo-2,5-bis(2-bromoethyl)benzene, which was then subjected to Parham cyclization conditions. The mechanistic analysis of the Parham cyclization revealed that controlling the temperature and solvent environment was crucial. Process analytical technology (PAT) was used in the optimization of this intramolecular cyclization to identify the optimal temperature range for the halogen–metal exchange and intramolecular cyclization steps by means of a single kinetic experiment with increasing temperatures. A set of these small-scale experiments were conducted to fine-tune the reaction parameters and ensure scalability. Additionally, THF/n-hexane mixtures were utilized to balance solvent effects and solubility of the reactants, thereby minimizing competitive E2 elimination and affording the desired product in >60% assay yields. To complete the synthesis of tricyclo[6.2.0.03,6]deca-1,3(6),7-trien-2-amine, tricyclo[6.2.0.03,6]deca-1,3(6),7-triene was iodinated using N-iodosuccinimide and subsequently subjected to direct C–N coupling conditions. Amine gas treating ; Fourier transform infrared spectroscopy ; Chemistry ; In situ ; Deca- ; Combinatorial chemistry ; Computer science ; Organic chemistry ; Medicinal chemistry ; Chemical engineering ; Engineering Synthetic Organic Chemistry Methods ; Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis
Authors: Wenshang Zhang | Yanan Huang | Jingjing Fan | Guoqiang Shen | Hao Chen
Source: Journal of Environmental Sciences (article, 2025-12-17)
Field: Chemistry — Inorganic Chemistry

Synergy between acidity and Pt in Pt/HY zeolite for boosting the hydrocracking of polyethylene to C5-C7 liquid fuels Zeolite ; Microporous material ; Catalysis ; Yield (engineering) ; Polyethylene ; Leaching (pedology) ; Porosity ; Metal Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Heat transfer and supercritical fluids
Authors: Yinghui Pu | Yiming Niu | Tongtong Gao | Junnan Chen | Bingsen Zhang
Source: Chinese Chemical Letters (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Ammonia-directed gas-metal-support interaction forming Ni3ZnN for efficient hydrogenation Ammonia ; Metal ; Chemistry ; Ammonia gas ; Key (lock) ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Operating system Hydrogen Storage and Materials ; MXene and MAX Phase Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Matthew G. Ellis (12532826) | Oriol Colomer I. Ferrer (22797388) | Muhamad Hartono (12564184) | Olga Niarchou (22797391) | Ali Zarkesh (22797394) | Tijmen G. Euser (1335399) | Ljiljana Fruk (1613857)
Source: Figshare (article, 2025-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanoelectrumacross the Visible Spectrum: TailoredAg–Au Alloy Nanoparticles with Glutathione-Enhanced Stability Nanoelectrum (Ag–Au alloy nanoparticles, Ag–Au NPs) combines the unique nanoscale characteristics of silver and gold into a single bimetallic system exhibiting synergistic properties distinct from those of individual metals. Despite their significant potential and enhanced performance in applications such as catalysis and surface-enhanced Raman spectroscopy (SERS), the use of Ag–Au NPs remains limited due to challenges in achieving controlled and reproducible synthesis. Here, we present surfactant-assisted and surfactant-free approaches for the synthesis of both hollow and solid Ag–Au NPs from AgNP seeds across a wide range of Ag to Au ratios and AgNP sizes. We highlight the synergistic role of Cl<sup>–</sup> ions and reducing agents in controlling the extent of galvanic replacement and minimizing the loss of Ag. In addition, we demonstrate for the first time the use of glutathione (GSH) as a postsynthetic capping agent to preserve structural integrity and ensure long-term colloidal stability of hollow Ag–Au NPs. These findings provide a much needed versatile and practical framework for fine-tuning the size, shape, and composition of Ag–Au NPs, facilitating the rational design of plasmonic bimetallic systems across the visible spectrum. Bimetallic strip ; Rational design ; Nanoparticle ; Plasmon ; Alloy ; Raman spectroscopy ; Nanoscopic scale Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Yunseok Kim | Seulwon Choi | Hongsuk Kang | Ho Jun Kim | Hwanyeol Park
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Multiscale Computational Fluid Dynamics Modelling of Spatial Atomic Layer Deposition Processes: Application to Chamber Design and Process Control Deposition (geology) ; Computational fluid dynamics ; Process (computing) ; Layer (electronics) ; Atomic layer deposition ; Dynamics (music) ; Materials science ; Computer science ; Nanotechnology ; Mechanics ; Physics ; Geology Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Solidification and crystal growth phenomena
Authors: B. A. Davidson | A. Yu. Petrov | Fengmiao Li | Rebecca Pons | Pablo Sosa-Lizama | Hyungki Shin | Chong Liu | Pietro Parisse | Piero Torelli | Georg Cristiani | Y. Eren Suyolcu | Peter A. van Aken | Г. Логвенов | Gideok Kim | Xiaoxing Xi | E. Benckiser | Ke Zou
Source: Nature Communications (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

A universal method for in situ control of stoichiometry and termination of epitaxial perovskite films The perovskite ABO<sub>3</sub> structure serves as the foundation for diverse functional and quantum materials, yet its applications are hindered by challenges in control of film stoichiometry and the precise construction of interfaces, particularly compared to conventional semiconductors. While a layer-by-layer growth mode is frequently cited, we demonstrate that many transition-metal perovskite oxides self-assemble via an energetically favorable layer-inversion mechanism. This phenomenon can be strategically exploited to fine-tune stoichiometry and surface termination at any point during growth. Layer inversion produces consistent behavior in electron diffraction rocking curves and diffracted-beam intensity oscillations during alternating A- and B-site shuttered growth across various polar and nonpolar surfaces. We introduce a model that accurately interprets these oscillations, enabling an entirely in situ method for precise relative and absolute calibration of multielemental A- and B-site fluxes at the percent level. This approach is successfully applied to the growth of a single-phase high-entropy oxide film. Stoichiometry ; Perovskite (structure) ; In situ ; Epitaxy ; Diffraction ; Oxide ; Layer (electronics) ; Electron diffraction Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Ellis, Matthew G | Ferrer, Oriol Colomer I | Hartono, Muhamad | Niarchou, Olga | Zarkesh, Ali | Euser, Tijmen G | Fruk, Ljiljana
Source: Apollo (University of Cambridge) (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanoelectrum across the Visible Spectrum: Tailored Ag–Au Alloy Nanoparticles with Glutathione-Enhanced Stability Nanoelectrum (Ag–Au alloy nanoparticles, Ag–Au NPs) combines the unique nanoscale characteristics of silver and gold into a single bimetallic system exhibiting synergistic properties distinct from those of individual metals. Despite their significant potential and enhanced performance in applications such as catalysis and surface-enhanced Raman spectroscopy (SERS), the use of Ag–Au NPs remains limited due to challenges in achieving controlled and reproducible synthesis. Here, we present surfactant-assisted and surfactant-free approaches for the synthesis of both hollow and solid Ag–Au NPs from AgNP seeds across a wide range of Ag to Au ratios and AgNP sizes. We highlight the synergistic role of Cl– ions and reducing agents in controlling the extent of galvanic replacement and minimizing the loss of Ag. In addition, we demonstrate for the first time the use of glutathione (GSH) as a postsynthetic capping agent to preserve structural integrity and ensure long-term colloidal stability of hollow Ag–Au NPs. These findings provide a much needed versatile and practical framework for fine-tuning the size, shape, and composition of Ag–Au NPs, facilitating the rational design of plasmonic bimetallic systems across the visible spectrum. Bimetallic strip ; Rational design ; Nanoparticle ; Plasmon ; Alloy ; Raman spectroscopy ; Nanoscopic scale Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Nanoporous metals and alloys