jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: 敏夫 松原
Source: Matéria (Rio de Janeiro) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Investigation of graphene/Ti3C2Tx transition-metal carbide composite coatings for steel surface protection ABSTRACT This study developed and systematically investigated a novel protective coating system combining graphene oxide (GO) and Ti3C2Tx for enhanced steel surface protection. Through careful optimization of synthesis parameters and composition ratios, we achieved uniform dispersion and strong interfacial interactions between the components, resulting in a dense, well-adhered coating structure. The composite exhibited exceptional mechanical properties, with nanoindentation measurements revealing uniform distribution of hardness (coefficient of variation &lt;8%) across the coating surface. Electrochemical analysis demonstrated the coating’s remarkable barrier properties, with impedance measurements showing charge transfer resistance values exceeding 109 Ω·cm2 in 3.5 wt% NaCl solution. The coating maintained structural integrity and protective performance during prolonged environmental exposure, retaining over 85% of its initial adhesion strength after 30 days under accelerated aging conditions. Potentiodynamic polarization studies revealed a significant reduction in corrosion rate, with the corrosion current density decreasing by three orders of magnitude compared to unprotected steel. The optimized coating system demonstrated excellent long-term stability in salt spray testing, maintaining a high corrosion rating throughout 1000 hours of exposure, indicating its potential for practical industrial applications. Materials science ; Graphene ; Composite number ; Carbide ; Metallurgy ; Transition metal ; Metal ; Composite material ; Nanotechnology ; Chemistry MXene and MAX Phase Materials ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Aprilyani Nur Safitri | Muhamad Akrom | Harun Al Azies | Ayu Pertiwi | Achmad Wahid Kurniawan | Wise Herowati | Supriadi Rustad
Source: International Journal of Advances in Data and Information Systems (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Machine Learning and Density Functional Theory Investigation of Corrosion Inhibition Capability of Ionic Liquid This study investigated the corrosion inhibition potential of ionic liquid compounds using a QSPR-based machine learning predictive model combined with DFT calculations. The Gradient Boosting (GB) model was identified as the most effective predictor, demonstrating excellent accuracy with a high R² value of 0.98. Additionally, the model exhibited low RMSE (0.95), MAE (0.84), and MAD (0.94) values. The predicted corrosion inhibition efficiencies (CIE) for three new ionic liquid compounds (IL1, IL2, and IL3) were 88.95, 90.82, and 93.16, respectively, which aligned well with experimental data. By integrating DFT simulations into the data updating process, facilitated by machine learning, the approach proved invaluable for identifying new corrosion inhibitors. This work highlighted the continuous refinement of data related to the corrosion inhibition effects of ionic liquid compounds. Ionic liquid ; Corrosion ; Density functional theory ; Ionic bonding ; Materials science ; Computer science ; Chemistry ; Nanotechnology ; Metallurgy ; Computational chemistry ; Ion ; Organic chemistry Corrosion Behavior and Inhibition ; Ionic liquids properties and applications ; Machine Learning in Materials Science
Authors: Abdulwahab Alamri | Ahmed Alafnan
Source: Scientific Reports (article, 2025-12-16)
Field: Chemistry — Organic Chemistry

Computational study on B, N, and Si-doped C60 nanocages for acetone detection in heart failure diagnosis and environmental remediation Acetone is a volatile organic compound that acts both as an environmental pollutant and as a biomarker for metabolic disorders such as heart failure. Therefore, early and sensitive detection of acetone is of great importance for environmental monitoring and medical diagnosis. Recent advances in carbon-based nanomaterials, especially C60 fullerene, have shown promise in the development of highly sensitive and selective sensors. Building on this background, the present study aimed to design and theoretically evaluate a pristine C60-based sensor and its doping forms with B, N, Si for acetone detection using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). Key parameters including adsorption energy (Eads), recovery time (τ), electrical conductivity (σ), HOMO-LUMO gap (HLG), and dipole moment (μ) were computationally studied. The results show that SiC59 acts as a highly sensitive sensor, exhibiting a strong adsorption energy of - 137.17 kJ mol<sup>-1</sup>, a reduced HLG of 0.74 eV, a high dipole moment of 19.55 D, and a fast recovery time of 1.50 × 10-10 s. In contrast, BC59 exhibits exceptional adsorption capacity (Eads = - 109.28 kJ mol<sup>-1</sup>), making it ideal for acetone adsorption and environmental remediation. The superior performance of SiC59 and BC59 holds promise for efficient acetone detection and removal, supported by strong quantum mechanical insights. Acetone ; Nanocages ; Adsorption ; Density functional theory ; Molecule ; Dipole ; Quantum ; Doping Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Carbon Nanotubes in Composites
Authors: Nevin Taşaltın | İlke Gürol | Cihat Taşaltın | Selcan Karakuş | Bersu Baştuğ Azer | Ahmet Gülsaran | Mustafa Yavuz
Source: Materials (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Nickel Phthalocyanine: Borophene P-N Junction-Based Thermoelectric Generator In this study, borophene and nickel phthalocyanine (NiPc): borophene nanocomposites were prepared using the sonication method. The NiPc: borophene nanocomposite was uniformly obtained as a 10-80 nm-sized spherically shaped particle. Electrical conductivities (s) were measured as 3 × 10<sup>-13</sup> Scm<sup>-1</sup> and 9.5 × 10<sup>-9</sup> Scm<sup>-1</sup> for NiPc and the NiPc: borophene nanocomposite, respectively. The SEM image showed that borophene was homogeneously distributed in the NiPc matrix and increased the charge transport pathways. This is the main reason for a 10<sup>6</sup>-fold increase in electrical conductivity. An indium tin oxide (ITO)/NiPc: borophene nanocomposite-based thermoelectric generator (TEG) was prepared and characterized. The Seebeck coefficients (S) were calculated to be 5 μVK<sup>-1</sup> and 30 μVK<sup>-1</sup> for NiPc and the NiPc: borophene nanocomposite, respectively. A positive Seebeck coefficient value for the NiPc: borophene showed the p-type nature of the nanocomposite. The power factors (PF = sS2) were calculated as 7.5 × 10<sup>-16</sup> μW m<sup>-1</sup> K<sup>-2</sup> and 8.6 × 10<sup>-10</sup> μW m<sup>-1</sup> K<sup>-2</sup> for NiPc and the NiPc: borophene nanocomposite, respectively. Compositing NiPc with borophene increased the power factor by ~10<sup>6</sup>-fold. It has been concluded that the electrical conductivity and Seebeck coefficient of the NiPc: borophene material increases due to energy band convergence because of combining p-type NiPc with p-type borophene. Therefore, the NiPc: borophene nanocomposite is a promising material for TEG. Borophene ; Phthalocyanine ; Materials science ; Nickel ; Thermoelectric generator ; Thermoelectric effect ; Generator (circuit theory) ; Metallurgy ; Optoelectronics ; Nanotechnology ; Power (physics) ; Physics ; Graphene Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Transition Metal Oxide Nanomaterials
Authors: Bojana Simović Marković | Goran V. Janjić | Antonije Onjia | Tamara Tadić | P. Stefanov | Aleksandra B. Nastasović
Source: Separations (article, 2025-08-07)
Field: Chemistry — Inorganic Chemistry

Experimental and Quantum Mechanical Studies of Efficient Re(VII)/Mo(VI) Separation by a Magnetic Amino-Functionalized Polymer A previously synthesized and functionalized magnetic glycidyl methacrylate-based nanocomposite, mPGMT-deta, was tested as a sorbent for Re(VII) oxoanions in Mo(VI)-containing solutions. The effect of pH on the removal efficiency and the separation factor was examined in the range of 2 to 9. A maximum separation factor (βRe/Mo) of 8.85 was observed at pH 6. The nature of rhenium oxoanions binding to the active sites of mPGMT-deta was analyzed using density functional theory (DFT). The calculations indicated that the formation of MoO42−//hedetaH22+ adduct is electrostatically favored at pH 6, while the inclusion of solvation effects makes the formation of ReO4−//hedetaH22+ adduct thermodynamically more favorable. Solvation played a dominant role in determining the selectivity of oxoanion sorption to the nanocomposite. The adsorption isotherm, kinetics, and thermodynamics of Re(VII) onto mPGMT-deta were determined. The equilibrium data were best-fitted using the Langmuir adsorption model (R2 = 0.999), with a maximum sorption capacity for Re(VII) of 0.43 mmol/g. The uptake kinetics of the sorption process obeyed the pseudo-second-order model, with the influence of diffusion and external mass transfer. Based on the thermodynamic parameters, Re(VII) sorption was spontaneous and endothermic. Chemistry ; Sorption ; Endothermic process ; Langmuir adsorption model ; Adsorption ; Solvation ; Glycidyl methacrylate ; Nanocomposite ; Sorbent ; Kinetics ; Physical chemistry ; Inorganic chemistry ; Polymer ; Chemical engineering ; Organic chemistry ; Ion Radioactive element chemistry and processing ; Extraction and Separation Processes ; Chemical Synthesis and Characterization
Authors: Binghui Yu | Qiangqiang Qiao | Shuai Li | Fan Gu | G. SHI | Peng Shi | Shihui Zou | Huadong Yuan | Yao Wang | Yujing Liu | Jianmin Luo | Xinyong Tao | Jianwei Nai
Source: Small Methods (article, 2025-12-08)
Field: Chemistry — Inorganic Chemistry

Cyano‐Bridged Metal Frameworks as Emerging Catalysts for Small Molecule Conversion Cost-effective catalysts are pivotal in addressing energy and environmental challenges through the catalytic conversion of small molecules. Cyano-bridged metal frameworks (CMFs), as a subclass of reticular materials, demonstrate potential in small molecule conversion. However, CMFs are conventionally utilized as precursors for derivative synthesis, which inadvertently overshadows their intrinsic properties. Recent research has revealed that CMFs have emerged as direct catalysts. Accordingly, the feasibility is investigated of directly employing CMFs as catalysts for small molecule conversion and propose integrated design strategies encompassing element selection, structural modulation, and adaptation to working conditions. Specifically, insights is offered into the rational selection and combination of building units based on an updated understanding of CMFs' coordination environments. A crystallization-kinetics-guided, multi-dimensional assembly methodology is further proposed to achieve structural diversity and topological complexity. Finally, the application potential is demonstrated of CMFs in small molecule conversion through experimental evaluation and theoretical analysis of key intrinsic material properties. This study establishes a conceptual and methodological foundation for advancing CMFs toward broader applications in small molecule conversion. Small molecule ; Catalysis ; Rational design ; Molecule ; Energy transformation ; Metal-organic framework ; Nanomaterial-based catalyst Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Nanocluster Synthesis and Applications
Authors: Jamie A. Cadge | Sarah B. Hart | Richard C. Walroth | Matthew S. Sigman
Source: ChemRxiv (preprint, 2025-07-09)
Field: Chemistry — Spectroscopy

Bisphosphine Ligand Conformer Selection to Enhance Descriptor Database Representation: Improving Statistical Modelling Outcomes A foundational consideration in the development of computationally derived molecular feature libraries is the generation and selection of conformers. It has been shown that several feature values have a degree of conformer depencency – which may have significant mechanistic implications, partiticulary in the field of homogeneous enantioselective catalysis. However, the computational cost of calculating conformers often prohibits this analysis from being performed, especially when large flexible systems are involved. We report here a a practical, chemically-intutive conformer selection tool for bisphosphine- ligated palladium(II) dichloride complexes that provide a good balance between representation and computational cost. Conformer-weighted features generated from this method were applied to two previous statistical modelling case studies, where weighted features improve model quality with respect to predictive power. This selection methodology has the potential to be applied to a range of complex molecular systems beyond bisphosphine-ligated organometallic complexes. Representation (politics) ; Conformational isomerism ; Selection (genetic algorithm) ; Computer science ; Ligand (biochemistry) ; Artificial intelligence ; Chemistry ; Political science ; Organic chemistry ; Molecule Analytical Chemistry and Chromatography
Authors: Ashwani Chikara | Alexander R. Veale | Stephen E. Brown | Jack M. Woolley | Frank De Proft | Sebastian D. Pike
Source: Chemical Science (article, 2025-11-27)
Field: Materials Science — Materials Chemistry

Switching on photoreactivity in Ti <sub>4</sub> -oxo clusters by increasing the size of 1, <i>n</i> -alkane diolate bridging ligands A series of new isostructural Ti-oxo clusters containing bridging bidentate 1,<i>n</i>-alkane diolate ligands with the formula [Ti<sub>4</sub>O<sub>4</sub>(O<sub>2</sub>PR<sub>2</sub>)<sub>4</sub>{O(CH<sub>2</sub>) <sub><i>n</i></sub> O}<sub>2</sub>] (R = Ph, <i>n</i> = 2-5; R = Cy, <i>n</i> = 2-4) were prepared by an alkoxide exchange strategy. The cluster with the 1,5-pentane diolate ligand undergoes productive photoredox chemistry in solution under UV light, resulting in the oxidation of one end of the alkane diolate, and subsequent cyclisation into the lactone tetrahydro-2<i>H</i>-pyran-2-ol, along with formation of a two-electron reduced Ti-oxo cluster stabilised by pyridine. Clusters with smaller bridging alkane diolates show no productive photoredox reactivity, except for R = Cy, <i>n</i> = 3, in which the photoredox products are unstable to further redox processes. Ultrafast electronic absorption spectroscopy studies reveal that all clusters undergo a similar initial photoexcitation step, therefore, productive redox pathways are controlled by the availability of a suitable transition state for rapid proton-coupled electron transfer from the initially generated pendant alkane diolate radicals {Ti-O(CH<sub>2</sub>) <sub><i>n</i></sub> O˙}. This is dependent on the flexibility (<i>i.e.</i> size) of the 1,<i>n</i>-alkane diolate ligand backbone. Interestingly, the productive photoredox pathway of the 1,5-pentane diolate cluster is turned off when the flexibility of the cluster is restricted in the single crystal phase. Photoexcitation ; Alkane ; Cluster (spacecraft) ; Bridging ligand ; Radical ; Isostructural ; Electron transfer ; Photoredox catalysis ; Redox Polyoxometalates: Synthesis and Applications ; Metalloenzymes and iron-sulfur proteins ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Muhammad Zaman | Adeel Mubarık | Aqsa Kanwal | Nasır Rasool | Matloob Ahmad | Maria Sohail | Ayesha Malik | Sami A. Al‐Hussain | Magdi E. A. Zaki
Source: Catalysts (article, 2025-07-26)
Field: Materials Science — Materials Chemistry

Facile Synthesis of 4-(Methoxycarbonyl)phenyl 5-Arylfuran-2-Carboxylates via Readily Available Pd Catalyst–Their Thermodynamic, Spectroscopic Features and Nonlinear Optical Behavior In this work, we described the synthesis of 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate by reacting 5-bromofuroic acid with methylparaben in the incorporation of DCC/DMAP (Steglich esterification) as coupling agents. Later on, we subsequently synthesized a series of 4-(methoxycarbonyl)phenyl 5-aryl furan-2-carboxylates (5a–5e) through Suzuki coupling catalyzed by palladium (0) between 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate (3) with several substituted arylated and heteroaryl boronic acids (4). DFT calculations were computed to elucidate electronic structural features of synthesized molecules (5a–5e) and to validate these findings by correlating with theoretical and experimental spectroscopic analysis. Furthermore, geometrical optimization, thermodynamic features, as FMO orbitals, MESP maps, NLO behavior and reactivity descriptors, were also determined from the PBE0 D3BJ/def2-TZVP/SMD1,4-dioxane theory level to confirm the structural features of synthesized molecules. Catalysis ; Nonlinear optical ; Chemistry ; Nonlinear system ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Cyclopropane Reaction Mechanisms ; Synthesis and Characterization of Pyrroles
Authors: Fuqian Jing | Qingsong Li | Na Ma | Dongyan Liu | Guoming Lin | Guoxin Sui
Source: Polymer Composites (article, 2025-09-09)
Field: Materials Science — Polymers and Plastics

Synthesis of Fluorinated Hollow <scp> MoS <sub>2</sub> </scp> Nanospheres for Low Dielectric Constant <scp>PEEK</scp> Composites With Enhanced Thermal Stability ABSTRACT The dielectric constant, thermal stability, and mechanical properties of dielectric materials play a crucial role in advancing electronic devices toward high performance and integration density. However, the comprehensive properties of existing PEEK‐based low dielectric materials are insufficient to meet future demands. In this work, hollow molybdenum disulfide nanospheres (hMoS 2 ) were prepared by the template method and hydrothermal reaction, and then modified with 1H,1H,2H,2H‐Perfluorodecanethiol (PFDT) to obtain fluorinated hollow molybdenum disulfide nanospheres (F‐hMoS 2 ). Subsequently, the F‐hMoS 2 was blended with poly (ether ether ketone) (PEEK) to form F‐hMoS 2 /PEEK composites. Morphological, structural, and chemical composition characterization confirmed the successful synthesis of F‐hMoS 2 . The results showed that the addition of F‐hMoS 2 effectively reduced the dielectric constant of PEEK composites while enhancing their thermal stability and mechanical properties. The F‐hMoS 2 /PEEK‐0.6 composite exhibited a dielectric constant of 2.75 at 1 MHz, a thermal decomposition temperature of 541.7°C, and a tensile strength of 101.7 MPa. In addition, the composite exhibited better frequency stability, a higher glass transition temperature (154.5°C), and storage modulus (3200 MPa) compared with pure PEEK. This work establishes a materials design paradigm for the practical application of PEEK in electronic devices. Dielectric ; Peek ; Molybdenum disulfide ; Thermal stability ; Composite number ; Thermal decomposition ; Glass transition ; Ultimate tensile strength Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Advanced Sensor and Energy Harvesting Materials
Authors: T. Fukunaga | Kiyofumi Takaba | Satoshi Yoshida | Saori Maki-Yonekura | Koji Yonekura | Hiroyuki Isobe
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Expanded segments of three-dimensional carbonaceous nets with chirality: synthesis and structures As a strongly isotropic net that fills three-dimensional space, a chiral net known as (10,3)-<i>a</i> was recently rediscovered as a diamond twin (pollux) composed of sp<sup>2</sup>-hybridized carbon atoms. Although the trigonal planar structure of phenine has allowed for the synthesis of the primal cage molecule phenine polluxene, the expansion of polluxene provides further synthetic challenges as has been the case with polymantanes, including congressane. This work exploited three-component covalent assembly as a cage-forming reaction and succeeded in constructing a two-story structure of phenine dipolluxene with the homohelical sextuple helix of (10,3)-<i>a</i> net. Unexpectedly, the dipolluxene structure tolerated dimeric entanglements, resulting in an interpenetrated (10,3)-<i>a</i> net with a homohelical duodecuple helix. Net (polyhedron) ; Molecule ; Planar ; Covalent bond ; Carbon fibers ; Helix (gastropod) ; Diamond Mesoporous Materials and Catalysis ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Zhenglin Zou | Xinxin Xia | Cheng Zhang | Peigen Zhang | Vamsi Borra | Yitong Pang | Jiacheng Liu | Weitao Zheng | Jianxiang Ding | ZhengMing Sun
Source: MetalMat (article, 2025-09-08)
Field: Materials Science — Materials Chemistry

Engineering the Diameter of Sn Nanowhiskers Derived From MAX Phases via Liquid Media ABSTRACT Metal nanowires, as representative one‐dimensional (1D) materials, have found widespread applications in electrocatalysis, energy storage, and flexible electronics. Despite the development of various synthetic routes, existing methods still suffer from limitations such as restricted compositional diversity and complex preparation procedures. Recently, a strategy based on the mechanochemical decomposition of MAX phase precursors has been proposed to accelerate the growth of metal whiskers, offering advantages such as rich compositional diversity, template‐free operation, and procedural simplicity, thereby demonstrating promising application potential. However, the whiskers produced by this approach typically exhibit relatively large diameters, hindering their integration into miniaturized nanoscale devices. To address this challenge, this study introduces a liquid medium–assisted strategy to confine the diameter of Sn whiskers derived from Ti 2 SnC, successfully synthesizing Sn nanowires with diameters as low as several tens of nanometers. Experimental results reveal that the liquid medium effectively suppresses the coalescence of metallic nuclei, reduces their initial size, and thereby facilitates the formation of finer whiskers. This strategy not only provides a new experimental foundation for understanding the geometry of A ‐site metal whiskers derived from MAX phases, but also offers a novel approach for the controlled synthesis of various nonprecious metal nanowires. Whiskers ; Coalescence (physics) ; Nanowire ; Nanoscopic scale ; Metal ; Liquid phase MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Ferroelectric and Negative Capacitance Devices