jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Md Sultanur Rahman | Md Jasim Uddin | Rakib Hasan | Md Mehedi Hasan Mia
Source: Scientific Journal of Engineering Research (article, 2025-12-02)
Field: Materials Science — Materials Chemistry

The Role of Atomic-Scale Disorder in Tailoring the Functional Properties of Crystalline Materials: A Comprehensive Review It has long been believed that crystalline solids will always have atomic-scale disorder, which includes vacancies, interstitials, andesite defects, local strain fields, short-range compositional changes, and amorphous pockets. The functional qualities of materials can be controlled by redefining disorder as a flexible and adjustable design parameter. Across classes of crystalline materials (oxides, chalcogenides, perovskites, semiconductors, and two-dimensional crystals), we synthesize experimental and theoretical advances demonstrate how particular types and distributions of atomic-scale disorder alter charge-carrier dynamics, optical absorption and emission, magnetic ordering, ionic conductivity, thermal transport, and mechanical response. Mechanistic relationships are highlighted, including how correlated defect complexes and local strain mediate polaron generation and carrier mobility, how interface disorder and grain-boundary structure control ion transport and catalytic activity, and how point defects alter electronic band edges and trap states. From total-scattering PDF analysis and advanced spectroscopies to aberration-corrected TEM, atom probe tomography, and scanning probe microscopies, we go over characterization tools and how data-driven models, large-scale molecular dynamics, and first-principles calculations are coming together to predict and direct disorder engineering. Successful methods for improving device performance such as defect-enabled light emission, dopant-activated ionic conductors, and disorder-stabilized phases are highlighted in case studies. We conclude with useful recommendations for intentional disorder design and point out unresolved issues, such as in-operando characterization, multiscale modelling, and controlled defect synthesis, providing a roadmap for utilizing atomic-scale disorder to develop next-generation functional materials. Characterization (materials science) ; Ionic bonding ; Amorphous solid ; Crystallographic defect ; Density functional theory ; Band gap Electronic and Structural Properties of Oxides ; Advanced Materials Characterization Techniques ; Machine Learning in Materials Science
Authors: R.N. Czerwinski | Anna L. Clayborn | Andrew J. Boydston | Aaron A. Hoskins | Randall H. Goldsmith
Source: ChemRxiv (preprint, 2025-08-05)
Field: Chemistry — Spectroscopy

Molecule by Molecule Characterization of a Polymer Molecular Mass Distribution via Mass Photometry Polymer analysis tools form the backbone of modern polymer technology. However, traditional tools like size exclusion chromatography (SEC) coupled with online detectors fractionate based on hydrodynamic volume. This analysis assumes that all molecules in a fraction are identical, an assumption that is increasingly strained for chemically complex macromolecules. Most importantly, characterization of the molecular mass distribution (MMD) is typically reduced to the reporting of several moments of the MMD, like Mn and Mw, the number and weight-averaged molecular masses, which constitutes a significant loss of information. In contrast, a molecule-by-molecule elucidation of the full MMD would yield an extremely informative new perspective on macromolecule diversity, while eliminating the limitations and time commitment associated with fractionation. Here, we show that mass photometry (MP), whereby the interferometric scattering signal of individual molecules is correlated with mass, of high-molecular weight polyethylene oxide (PEO) allows elucidation of the full polymer MMD. In some cases, multiple subpopulations are directly and conveniently revealed. This effort provides the first single-molecule measurement of the MMD of a synthetic polymer, bypassing artifacts introduced by bulk-scale measurements. Determined Dispersity values agree with bulk analysis for samples with a single major population but diverge when multiple populations are present. Integration of MP with SEC conspicuously shows how multiple populations are present in and evolve over subsequent collected fractions. Photometry (optics) ; Mass distribution ; Molecule ; Characterization (materials science) ; Polymer ; Mass spectrometry ; Physics ; Chemistry ; Astrophysics ; Nanotechnology ; Materials science ; Chromatography ; Organic chemistry ; Nuclear magnetic resonance ; Galaxy ; Stars Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Effects and risks of endocrine disrupting chemicals
Authors: D. M. Li | Longyu Wei | Luxi Chen | Bin Zhao | Heyang Wei
Source: Polymers (article, 2025-12-23)
Field: Chemistry — Organic Chemistry

A Comprehensive Review on the Mechanics of Cyclodextrin-Based Slide-Ring Polymers The widespread application of polymer soft materials in cutting-edge fields such as flexible electronics and biomedicine has placed higher demands on their mechanical properties. Traditional chemically cross-linked or physically cross-linked polymers each have inherent limitations. In contrast, slide-ring polymers (SRPs), also known as sliding cross-linked polymers or topologically cross-linked polymers, effectively distribute chain tension through their slip-cross-link characteristics, thereby exhibiting remarkable toughness, elongation at break, and low hysteresis. Among them, cyclodextrin (CD) has emerged as an ideal building block, such as the CD-based rotaxane/polyrotaxane/pseudortaxane/polypseudortaxane, for constructing SRPs due to its unique cavity structure and ease of modification, enabling diverse regulation of material structure and function through molecular design. Currently, the preparation strategies for cross-linking are relatively well established. However, existing research on the physical and mechanical behavior of SRPs-particularly their responses and damage mechanisms under complex loading conditions-remains unsystematic. Furthermore, establishing a cross-scale correlation mechanism from molecular design to macroscopic performance remains a key challenge. This review systematically summarizes recent advances in the mechanics of cyclodextrin-based sliding cross-linked polymers (CD-based SRPs) focusing on the molecular design and network structures, physical and mechanical behaviors and properties, deformation mechanism and theoretical models, and simulation and prediction, to provide clear guidance for future development of these materials. Polymer ; Mechanism (biology) ; Deformation (meteorology) ; Function (biology) ; Deformation mechanism ; Soft materials ; Polymer physics ; Molecular machine Supramolecular Chemistry and Complexes ; Silicone and Siloxane Chemistry ; Advanced Physical and Chemical Molecular Interactions
Authors: Tracy Q. Ha | Albert C. Aragonès | Qiankun Wang | Desmond A. Koomson | Nashili Kibria | Jhanelle R. G. White | Kavita Garg | Jessica Peate | Alex P. S. Brogan | Leigh Aldous | Sarah M. Barry | Ismael Díez‐Pérez
Source: arXiv (Cornell University) (preprint, 2025-01-08)
Field: Chemistry — Electrochemistry

Real-Time, Label-free Electrical Transduction of Catalytic Events in a Single-Protein Redox Enzymatic Junction Single-enzyme catalysis offers a promising approach for unravelling the dynamic behaviour of individual enzymes as they undergo a reaction, revealing the complex heterogeneity that is lost in the averaged ensembles. Here we demonstrate real-time, label-free monitoring of the electrical transduction of single-protein enzymatic activity for two redox enzymes, cytochrome P450cam and glutathione reductase, trapped in an electrochemically controlled nanoscale tunnelling junction immersed in the aqueous enzymatic mixture. The conductance switching signal observed in individual transients of the electrical current flowing through the single-protein junction shows that the tunnelling conductance is modulated by the enzymatic reaction; subtle changes of the enzyme redox state occurring during the chemical catalysis process result in fluctuations of the enzyme junction conductivity, which are captured as a switching signal. At the applied electrochemical reducing potential for electrocatalysis, the transient oxidation of the trapped enzyme in every catalytic cycle opens an additional redox-mediated electron tunnelling channel in the single protein junction that results in a temporary current jump, contributing to the observed conductance switching features. The latter is experimentally assessed via electrochemically controlled conductance measurements of the single-protein junction. The statistical analysis of the switching events captured over long time periods results in average frequencies that correlate well with the reported catalytic turnover values of both enzymes obtained in standard bulk assays. The single-enzyme experiments reveal the acute heterogenous behaviour of enzymatic catalysis and the quantification of single enzyme turnover frequencies. Redox ; Enzyme ; Chemistry ; Catalysis ; Transduction (biophysics) ; Signal transduction ; Biochemistry ; Biophysics ; Biology ; Inorganic chemistry Electrochemical Analysis and Applications ; Molecular Junctions and Nanostructures ; Electrochemical sensors and biosensors
Authors: Moritz Eder | Faith J. Lewis | Johanna Hütner | Panukorn Sombut | Maosheng Hao | David Rath | Paul Ryan | Jan Balajka | M. Wagner | Matthias Meier | Cesare Franchini | Gianfranco Pacchioni | Ulrike Diebold | Michael Schmid | Florian Libisch | Jiří Pavelec | Gareth S. Parkinson
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Multi-technique characterization of rhodium gem-dicarbonyls on TiO <sub>2</sub> (110) Gem-dicarbonyls of transition metals supported on metal (oxide) surfaces are common intermediates in heterogeneous catalysis. While infrared (IR) spectroscopy is a standard tool for detecting these species on powder catalysts, the ill-defined crystallographic environment renders data interpretation challenging. In this work, we apply a multi-technique surface science approach to investigate rhodium gem-dicarbonyls on a single-crystalline rutile TiO<sub>2</sub>(110) surface. We combine spectroscopy, scanning probe microscopy, and density functional theory (DFT) to determine their location and coordination on the surface. IR spectroscopy shows the successful creation of gem-dicarbonyls on a titania single crystal by exposing deposited Rh atoms to CO gas, followed by annealing to 200-250 K. Low-temperature scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) data reveal that these complexes are mostly aligned along the [001] crystallographic direction, corroborating theoretical predictions. Notably, X-ray photoelectron spectroscopy (XPS) data reveal multiple rhodium species on the surface, even when the IR spectra show only the signature of rhodium gem-dicarbonyls. As such, our results highlight the complex behavior of carbonyls on metal oxide surfaces, and demonstrate the necessity of multi-technique approaches for the adequate characterization of single-atom catalysts. Rhodium ; Scanning tunneling microscope ; X-ray photoelectron spectroscopy ; Rutile ; Characterization (materials science) ; Spectroscopy ; Infrared spectroscopy ; Transition metal Electron and X-Ray Spectroscopy Techniques ; Advanced Materials Characterization Techniques ; Catalytic Processes in Materials Science
Authors: Mohaned Hammad | Blaž Toplak | Adil Amin | Mena‐Alexander Kräenbring | Ahammed Suhail Odungat | Mohammed-Ali Sheikh | Adarsh Jain | Amin Said Amin | R. Meckenstock | Thai Binh Nguyen | Steven Angel | Michael Farle | Hartmut Wiggers | Doris Segets
Source:  (preprint, 2025-04-13)
Field: Materials Science — Materials Chemistry

Strategic Assembly of La0.8Sr0.2CoO3 Nanoparticles into Supraparticles for Enhanced Oxygen Evolution in Alkaline Electrolysis Developing effective non-noble metal electrocatalysts for the oxygen evolution reaction (OER) remains challenging due to limited active sites and poor electronic conductivity in mixed oxide catalysts. To address these limitations, a one-step spray drying method is employed to synthesize hierarchical La0.8Sr0.2CoO3 supraparticles (LSCO-SP) from high-surface-area nanoparticles (LSCO-NP). LSCO-SP demonstrate significantly enhanced OER performance, requiring ~300 mV lower overpotential at 100 mA cm⁻² after 1 hour compared to LSCO-NP. Moreover, LSCO-SP exhibit faster catalytic kinetics, evidenced by a smaller Tafel slope of 76.2 mV dec−1 versus 82.5 mV dec−1 and lower charge transfer resistance of 1.11 Ω versus 1.31 Ω for LSCO-NP. The enhanced activity of LSCO-SP is attributed to their hierarchical porous architecture, which promotes efficient ion diffusion, improved electron transport, and increased accessibility to electroactive sites. Structural analyses confirmed that the LSCO-SP maintained their integrity under OER conditions. Furthermore, postmortem X-ray photoelectron spectroscopy and electron paramagnetic resonance analyses reveal a higher concentration of oxygen vacancies in LSCO-SP, suggesting that the supraparticle design tunes the lattice oxygen mechanism, enhancing OER performance. The hierarchical structure of LSCO-SP highlights their potential as a novel building block for catalyst layers in renewable energy applications. Electrolysis ; Nanoparticle ; Oxygen ; Oxygen evolution ; Alkaline water electrolysis ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Electrochemistry ; Engineering ; Electrode ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Qi Huang | Yedi Li | Lei Zhu | Qibin Zhao | Wenjie Yu
Source: Research Square (preprint, 2025-04-10)
Field: Materials Science — Materials Chemistry

Unified Multimodal Multidomain Polymer Representation for Property Prediction Representation (politics) ; Property (philosophy) ; Computer science ; Artificial intelligence ; Political science ; Epistemology ; Philosophy Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Nasir Widha Setyanto | Sugiono Sugiono | Yudy Surya Irawan | Willy Satrio Nugroho | I.N.G. Wardana
Source: Eastern-European Journal of Enterprise Technologies (article, 2025-10-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The optimization of bagasse leaf-based porous carbon-tin oxide organic capacitor using Taguchi method The object of this study is the carbon-based organic capacitors, derived from bagasse leaves from the Kebon Agung sugar factory, Malang, Jawa Timur, serving as a sustainable precursor material. The challenge of optimizing the performance of bagasse leaf-based organic capacitors has been a significant barrier in advancing sustainable electronic components. This study aims to develop a quality framework for synthesizing these capacitors by systematically optimizing the parameters using the Taguchi method. Traditional methods often lead to inconsistent performance and high variability, making it difficult to achieve reliable results. By applying the Taguchi orthogonal array, this study identified key factors and optimal levels, effectively reducing experimental efforts while ensuring robust performance. The carbonization of bagasse leaves was conducted using direct combustion with thinner and 70% methanol as liquid burners. Capacitance tests revealed stable values ranging from 0.8897 nF to 0.9281 nF across trials, demonstrating consistent and reproducible behavior. Thermal noise evaluation showed slight temperature variations (69.01°C to 72.01°C), indicating the influence of temperature on electron mobility within the dielectric materials. The systematic approach of the Taguchi method minimized variability and enhanced the capacitors' reliability under varying thermal conditions. The method's focus on robustness and quality control ensured consistent capacitance values and improved overall capacitor performance. Compared to traditional methods, the Taguchi method facilitated a thorough exploration of the design space with fewer experiments. This study underscores the importance of systematic optimization in capacitor design, offering a reliable pathway to integrate sustainable materials into advanced electronic components. The results provide valuable insights into the effects of different parameters on performance metrics, enhancing the development of high-quality organic capacitors Taguchi methods ; Capacitor ; Bagasse ; Capacitance ; Orthogonal array ; Combustion Supercapacitor Materials and Fabrication ; Synthesis and properties of polymers ; Dielectric materials and actuators
Authors: Jiong Lu | Huihui Lin | Jian Jiang | Yanxin Dou | Pin Lyu | Xiaocang Han | Yuan Meng | Yuanyuan He | Xin Zhou | Yu Teng | Jinxing Chen | Yang Meng | T. Osipowicz | Xiaoxu Zhao | Xiao Cheng Zeng | Guoming Lin | Kangshu Li
Source: Research Square (preprint, 2025-04-09)
Field: Materials Science — Surfaces, Coatings and Films

Ultra-Clean Angstroporous Monolayer Amorphous Carbon Yields High Precision Proton Beam Monolayer ; Proton ; Materials science ; Beam (structure) ; Carbon fibers ; Amorphous carbon ; Amorphous solid ; Nanotechnology ; Chemistry ; Optics ; Physics ; Nuclear physics ; Crystallography ; Composite material Electron and X-Ray Spectroscopy Techniques ; Ga2O3 and related materials ; Machine Learning in Materials Science
Authors: Lokmen Ghorbali | Vladimir Kjartan Stojadinovic | Axel Klein | Hammouda Chebbi
Source: Inorganics (article, 2025-10-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Impact of Supramolecular Forces on the Magnetic and Optical Properties of Bis(2-amino-6-bromopyridinium) Tetrachloridocuprate (C5H6BrN2)2[CuCl4] The organic/inorganic hybrid compound bis(2-amino-6-bromopyridinium) tetrachloridocuprate(II) (HABPy)2[CuCl4] was synthesized in crystalline form in a 77% yield from aqueous HCl solutions containing Cu(OAc)2 and 2-amino-6-bromopyridine (ABPy). Single-crystal X-ray diffraction analysis revealed that the compound crystallizes in the monoclinic, centrosymmetric space group C2/c. The Cu atom shows a distorted tetrahedral coordination geometry with a τ4 value of 0.69 (τ4 = 1 for a perfect tetrahedron). The structure consists of organic (HABPy)+ cation layers at z = 0 and z = ½, alternating with inorganic [CuCl4]2− dianion layers at z = ¼ and z = ¾. These layers, parallel to the (001) plane, are interconnected by a plethora of supramolecular forces such as N–H···Cl hydrogen bonds, forming a three-dimensional network. Powder X-ray diffraction confirmed the purity of the synthesized bulk material. Fourier-transform infrared (FT-IR) spectroscopy and Raman spectroscopy support the protonation of the pyridine N atom. Hirshfeld surface analysis allowed us to further study the supramolecular forces in the crystal structure. The material shows purely paramagnetic behavior according to S = ½ with an effective magnetic moment µeff of 1.85 µB and a g factor of 2.14, in keeping with magnetically isolated [CuCl4]2− dianions. UV-vis diffuse reflectance spectroscopy of the orange-red material showed a tiny band at 314 nm and an intense band peaking at 622 nm. The optical gap was found to be 2.25 eV. The photoluminescence spectrum shows a partially structured band with maxima at 416 and 436 nm when irradiating at 370 nm, the wavelength of the maximum band found in the excitation spectrum. Supramolecular chemistry ; Photoluminescence ; Spectroscopy ; Raman spectroscopy ; Infrared spectroscopy ; Band gap ; Paramagnetism ; Crystal structure ; Magnetic moment Magnetism in coordination complexes ; Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research
Authors: Jianping Li | Lei Xiong
Source: Frontiers in Chemistry (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

Wrinkled Janus SMoSe–XS2 (X = Mo, W) heterostructures: coupling mechanical flexibility with enhanced HER Janus transition-metal dichalcogenide (TMD) heterostructures offer unique opportunities for coupling mechanical flexibility with catalytic functionality. Molecular dynamics simulations reveal that in-plane SMoSe-XS<sub>2</sub> (X = Mo, W) heterostructures spontaneously form sinusoidal superlattices driven by interfacial asymmetry, exhibiting over fivefold enhancement in fracture strain and pronounced size-dependent strength. The periodic profile of Armchair and Zigzag configurations highlights the intrinsic link between structure and mechanical response. Density functional theory calculations further demonstrate that the wrinkled interfaces significantly improve hydrogen evolution reaction (HER) activity, with Gibbs free energies as low as -0.18 eV, resulting from the upward shift of the Se and S <i>p</i>-band centers near the Fermi level, facilitating optimal H adsorption. This work establishes Janus TMD heterostructure superlattices as promising candidates for multifunctional applications integrating mechanical adaptability and catalytic efficiency. Janus ; Heterojunction ; Superlattice ; Zigzag ; Density functional theory ; Molecular dynamics ; Work (physics) ; Flexibility (engineering) 2D Materials and Applications ; Pickering emulsions and particle stabilization ; Advanced Materials and Mechanics
Authors: Ricardo Mathison | Elina Rani | A. Leema Rose | Fjona Prendi | Casey Bloomquist | Miguel A. Modestino
Source: ChemRxiv (preprint, 2025-05-21)
Field: Chemistry — Electrochemistry

Controlling Selectivity in Electrochemical Conversion of Organic Mixtures through Dynamic Control of Electrode Microenvironments Organic electrosynthesis using renewable electricity offers a sustainable approach to chemical manufacturing. Among its promising applications, the selective transformation of complex organic mixtures presents a valuable opportunity to eliminate costly separation processes and directly convert heterogeneous feedstocks into valuable products. However, controlling selectivity in mixed reaction mixtures remains challenging due to competing reaction pathways and varying reactivities among substrates. Here, we demonstrate how selectivity in mixed organic electrosynthesis can be systematically controlled through the balance of reaction kinetics and mass transport limitations. Using acrylonitrile and crotononitrile mixtures as a model substrate mixture, we established quantitative relationships between substrate compositions, current densities, and product distributions that reveal distinct kinetically-limited and mass transport-limited reaction regimes control selectivity. We further demonstrated how pulsed electrolysis can be used to strategically control these reaction regimes to drive selectivity towards specific products. These insights create opportunities for developing adaptive and dynamic chemical manufacturing processes capable of handling complex feedstocks. Selectivity ; Electrode ; Electrochemistry ; Materials science ; Chemical engineering ; Chemistry ; Catalysis ; Organic chemistry ; Engineering ; Physical chemistry Electrochemical Analysis and Applications