jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rubin Gulaboski | Valentin Mirčeski
Source: Macedonian Journal of Chemistry and Chemical Engineering (article, 2025-12-03)
Field: Chemistry — Electrochemistry

From theory to simulation: Open interactive MATHCAD simulation protocols for exploring common electrode mechanisms in cyclic voltammetry Cyclic voltammetry is considered as one of the most important techniques in electrochemistry, widely applied to investigate mainly mechanistic aspects, but also kinetics and thermodynamics of various redox processes. Many biochemical transformations in living systems involve electron transfer steps coupled with preceding, follow-up or regenerative chemical reactions, commonly assigned in electrochemistry as CE, EC, and EC′ mechanisms, respectively. Accurately simulating such processes is essential for understanding their behavior and for interpreting experimental voltammetric data. Despite extensive theoretical works available in the literature, freely accessible computational tools for simulating these mechanisms are scarce, thus limiting their use in both teaching and research contexts. This work introduces a set of ready-to-use simulation files developed in software package MATHCAD, designed to model cyclic staircase voltammograms for diffusional CE, EC, and EC′ mechanisms under the Butler-Volmer kinetic formalism. The protocols provided define and explain all relevant physical constants, potential waveform parameters, and dimensionless kinetic and thermodynamic variables required to define recurrent formulas for currents calculation. The approach also highlights the diagnostic value of analyzing relevant features of cyclic voltammograms to recognize particular mechanism from simulated voltammetric patterns. By making these simulation files freely available, the platform offers students and all electrochemists an interactive and intuitive learning tool, while providing experienced scientists with a useful theoretical platform for their experiments. This mainly educational work brings theoretical electrochemistry closer to all electrochemists, while enabling better mechanistic understanding of some of the most important electrode processes. Cyclic voltammetry ; Limiting ; Electrode ; Work (physics) ; Standard electrode potential ; Voltammetry ; Electrochemistry ; Kinetic energy Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced battery technologies research
Authors: Marina Gutiérrez Corral | J. Aldegunde | David López‐Díaz
Source: FarmaJournal (article, 2025-12-10)
Field: Chemistry — Physical and Theoretical Chemistry

Reacciones complejas: relojes químicos Las reacciones reloj forman parte de un conjunto de procesos cinéticos no estándar, de naturaleza compleja y relevancia en sistemas biológicos. Se produce una variación brusca en la concentración de una de las especies implicadas, acompañada de un cambio visible o fácilmente medible. En este trabajo se analiza una reacción reloj de tipo Landolt, en la que ocurre un cambio de color repentino tras un periodo de inducción. Dicha reacción se lleva a cabo entre bisulfito sódico y yodato potásico en presencia de almidón, que actúa como indicador. Para estudiar este sistema se realizaron dos series experimentales. En la primera, se modificaron las concentraciones iniciales de yodato potásico manteniendo constante la del bisulfito sódico. En la segunda, se varió la temperatura de reacción, manteniendo invariables las concentraciones iniciales. El objetivo fue determinar cómo depende el tiempo de inducción de la concentración de yodato potásico y de la temperatura. Los resultados mostraron que al disminuir la concentración de yodato potásico aumenta el tiempo de inducción, debido a la menor velocidad de formación de iones triyoduro. En cambio, al aumentar la temperatura, el tiempo de inducción disminuye, lo que se explica mediante el modelo de Arrhenius, permitiendo calcular la energía de activación. Work (physics) ; Closure (psychology) ; Limiting Various Chemistry Research Topics ; Chemical and Physical Studies ; Origins and Evolution of Life
Authors: Nikola Kojić | Aleksandar Kojić | Miloš Kojić
Source: Journal of the Serbian Society for Computational Mechanics (article, 2025-10-01)
Field: Materials Science — Biomaterials

A COMPUTATIONAL MODEL DEVELOPED TO DEMONSTRATE THAT DURING THE SPIDER SILK SPINNING INTERNAL DIFFUSION GOVERNS WATER REMOVAL – A PROCESS CENTRAL TO THE GENERATION OF SPIDER SILK’S EXCEPTIONAL MECHANICAL PROPERTIES Spider silk ; Spinning ; Process (computing) ; Spider ; Diffusion Silk-based biomaterials and applications ; Adhesion, Friction, and Surface Interactions ; Tribology and Lubrication Engineering
Authors: Yiran Jin | Kristoffer Vorm | Will P. Gates | F. Jiménez‐Villacorta | Hery Mitsutake | Seiko Ohira‐Kawamura | Takeshi Yamada | Yukinobu Kawakita | Charalampos Tsekeridis | José E. M. Pereira | Masatoshi Arai | Heloisa N. Bordallo
Source: Advanced Materials Interfaces (article, 2025-11-04)
Field: Materials Science — Biomaterials

Quasielastic Neutron Scattering Reveals Anisotropic Water Transport in Smectite Thin Film Abstract Clay minerals exhibit complex interactions with water that critically influence their functional properties, yet the anisotropic nature of water dynamics in smectite thin films remains underexplored. Here quasielastic neutron scattering (QENS) is employed on oriented sodium beidellite films to investigate water mobility across multiple timescales and orientations. Analysis reveals pronounced anisotropic water dynamics, characterized by confinement perpendicular to the clay layers and orientation‐dependent diffusion coefficients and residence times. These dynamics correlate with structural features, including interlayer cation spacing and anomalies in the hydroxyl group absorbance. The findings elucidate directional transport and confinement phenomena in layered smectites, providing fundamental insights that can guide the design of clay‐based materials with tailored transport and interfacial properties. Anisotropy ; Quasielastic neutron scattering ; Thin film ; Neutron scattering ; Diffusion ; Water transport ; Scattering ; Perpendicular Clay minerals and soil interactions ; Soil and Unsaturated Flow ; Mesoporous Materials and Catalysis
Authors: Peri Aparna | Jeevana Jyothi B
Source: International Journal of Zoological Investigations (article, 2025-12-01)
Field: Chemistry — Analytical Chemistry

Formulation and Evaluation of Perindopril Erbumine Gastro Retentive Raft Tablets Raft ; Perindopril ; ACE inhibitor ; Gastro- Analytical Methods in Pharmaceuticals ; Drug Solubulity and Delivery Systems ; Pharmacology and Nanomedicine Research
Authors: Alexander Muravsky | Veranika Y. Stanevich | Daminika S Dashkevich | I. N. Kukhta | Anatoli Murauski
Source: Preprints.org (preprint, 2025-08-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New Concept of Liquid Crystals Photoalignment with High Photosensitivity and Strong Anchoring The known liquid crystal photoalignment mechanisms variety is not exhaustive. We introduce a completely new concept of photoalignment of liquid crystals, which explains formation of anisotropic interaction and provides deep understanding of physical mechanisms behind the alignment effect of photo-induced hole dipoles in thin films of azo-dyes. The self-consistency condition establishing in the wet dye film is locked through intermolecular coordination bonding in the dry film, which stabilizes the electrical field of molecular dipoles and allowing photo-induced hole dipoles. Advanced photoalignment materials with state-of-art properties of high photosensitivity, strong anchoring with no birefringence and high chemical compatibility are developed for application in Pancharatnam-Berry phase liquid crystal photonics and display devices based on the new concept of photoalignment. Liquid crystal ; Photosensitivity ; Anchoring ; Materials science ; Birefringence ; Dipole ; Liquid-crystal display ; Anisotropy ; Optoelectronics ; Photonics ; Chemical physics ; Optics ; Chemistry ; Physics ; Organic chemistry Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Bahram Hedayati | Karthik Reddy Gorla | Maurizio Magarini
Source:  (article, 2025-10-22)
Field: Materials Science — Biomaterials

Entropy-driven Effective Tumor Detection using Nanoscale Medical Agents Despite advances in medical research and therapy, cancer remains a major global health issue due to its complexity in treatment. Depending on the type and extent of the disease, tumor removal with cancer treatment drugs without harming surrounding healthy tissue is a critical challenge. The targeted drug delivery (TDD) approach has emerged to increase the effectiveness of treatment while reducing side effects. This paper envisions a hybrid navigation mechanism that utilizes chemotaxis and entropy to direct nanoscale medical agents (NMAs) toward cancerous cells within a tumor microenvironment (TME) to release medication and treat them. The NMAs sense the concentration gradient of the biomarkers in their vicinity to localize the tumor(s). For this study, we used hypoxia as our biomarker, given the higher oxygen consumption by cancerous cells. The numerical results show that the effectiveness and reliability of the hybrid navigation strategy are significantly higher than those of the random and chemotaxis navigation mechanisms. Furthermore, analysis of cancerous cell statistics over time demonstrates that the proposed method eliminates tumors faster than the other two strategies. Tumor microenvironment ; Tumor cells ; Cancer cell ; Drug delivery ; Cancer treatment ; Cancer ; Chemotaxis ; Hypoxia (environmental) Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Julien Chaste | Cléophanie Brochard-Richard | Gaia Di Berardino | Étienne Herth | Chen Wei | Federico Panciera | Thomas Poirier | James H. Edgar | Bernard Gil | Guillaume Cassabois | Maria Luisa Della Rocca | Suman Sarkar | Nedjma Bendiab | Laëtitia Marty | Fabrice Oehler | Abdelkarim Ouerghi
Source: Research Square (preprint, 2025-09-03)
Field: Materials Science — Materials Chemistry

Extreme Longitudinal Thermal Conductivity and Non-Diffusive Heat Transport in Isotopic hBN Thermal conductivity ; Materials science ; Thermal diffusivity ; Conductivity ; Thermal ; Mechanics ; Thermodynamics ; Physics ; Composite material Thermal properties of materials ; Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials
Authors: Wenjing Peng | Fei Liang | Y. P. Liao | Hongzhen Jing | Ying Xiang | Péter Salamon | Nándor Éber | Ágnes Buka | Sheng Wang | Nemanja Trišović | Haiqiang Zhong
Source: Journal of Applied Physics (article, 2025-06-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optically controlled flexodomains in chiral nematics Periodic flexoelectric domains (FDs) stimulated by both electric and optical fields were examined in a photosensitive chiral nematic liquid crystal. It was observed that the optical field is an excellent candidate to modulate the morphology and electric threshold voltage of FDs, by either an optically induced surface effect through photo-alignment or an optically induced bulk effect through the optical control of chirality. With preset spatial patterns of the optical field, proof-of-concept prototypes of ring-shaped and fan-shaped gratings were constructed, which can be used in encoders to measure the angle directly and precisely. Liquid crystal ; Materials science ; Optics ; Physics Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Molecular spectroscopy and chirality
Authors: Miće Jakić | Jelena Jakić | Irena Krešić | Mario Nikola Mužek
Source: Kemija u industriji (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Effect of Rosemary Extract on the Thermal Stability of a Poly(ethylene oxide)-based Polymer Composite The effect of rosemary extract (RE) addition on the thermal stability of poly(ethylene oxide) (PEO)-based composites was studied using thermogravimetric analysis (TG). Characteristic parameters of thermal degradation in an inert atmosphere were determined, and it was concluded that the addition of RE enhanced the thermal stability of the polymer matrix. Additionally, kinetic analysis was performed using isoconversional Flynn-Wall-Ozawa (FWO) and Friedman (FR) methods, as well as a multivariate non-linear regression method. The results revealed a three-stage thermal degradation process in all investigated samples, with the PEO degradation mechanism remaining unaffected by the presence of RE. Thermogravimetric analysis ; Thermal stability ; Degradation (telecommunications) ; Inert gas ; Composite number ; Polymer ; Thermal analysis Polymer Nanocomposites and Properties ; Polymer Science and PVC ; Flame retardant materials and properties
Authors: Ngoc Thanh Truong | Thu Thuy Luong Thi | Lê Thị Bích Thủy | Nguyen T. Nguyen | Nguyễn Bá Cường | Vu Minh Chau | Hoai Phuong Nguyen Thi
Source: Vietnam Journal of Catalysis and Adsorption (article, 2025-09-30)
Field: Materials Science — Biomaterials

Removal of Fe³⁺ ions from polluted water using heat-pretreated and H₃PO₄ modified oyster shells Oyster shells pretreated by calcination at 500 °C and chemically modified with H₃PO₄ were used in this study to enhance surface reactivity for efficient removal of Fe³⁺ ions from polluted water. Characterization by SEM, XRD, and FTIR confirmed significant structural and chemical changes, including the formation of phosphate-containing compounds. Batch adsorption experiments revealed that modified oyster shells exhibited high Fe³⁺ removal efficiency, achieving near-complete removal (~100%) within 120 minutes. Kinetic modeling indicated that the adsorption process followed pseudo-second-order and Bangham models, suggesting chemisorption and intraparticle diffusion as dominant mechanisms. Isotherm analysis showed the best fit with Sips and Redlich–Peterson models, reflecting heterogeneous surface adsorption behavior. The removal of Fe³⁺ ions effectiveness of modified oyster shells as a low-cost, sustainable, and eco-friendly adsorbent for Fe³⁺ remediation, providing a promising approach to heavy metal pollution. Adsorption ; Oyster ; Calcination ; Chemisorption ; Fourier transform infrared spectroscopy ; Metal ions in aqueous solution ; Diffusion Calcium Carbonate Crystallization and Inhibition
Authors: Md. Fardous Hasan Bappy | Abdullah-Al-Mazed Khan | Arnika Tabassum Arni | Md. Saiful Islam Shanto
Source:  (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

Optimizing Performance of Novel ITO/LBSO/FASnI₃/CuO Perovskite Solar Cell: Role of Defect and Interface Engineering Via SCAPS 1D One of the most widely discussed solar cells lately is the perovskite solar cell, due to its high PCE, adjustable bandgap, and low-cost. Conversely, the intrinsic and interfacial defect densities may potently affect the stability and functionality of these cells since they act as recombination centers and restrict the carrier transport extremely. This paper gives a numerical performance analysis of a lead-free perovskite solar cell (ITO/LBSO/FASnI₃/CuO) structure via SCAPS-1D software. The FASnI₃ was chosen as absorber material because of its desirable band gap and non-toxicity, whereas LBSO and CuO were used as the electron and hole transport layers, respectively, owing to their desirable energy level alignment. We examine the effects of the density of defects in the absorber layer, the transport layers, and the variations in the absorber thickness. According to our results, the drastic enhancements in final PCE, from 19.20 % to 29.46 %, can be achieved by adjusting bulk defect densities to the range of 1x10⁻¹⁷ to 1x10⁻¹³. Better performance occurs during optimization of absorber thickness up to 1000 nm. These observations underline the ability to manipulate the level of defects and thickness to design and develop stable and efficient PSCs technologies. Perovskite (structure) ; Interface (matter) ; Photovoltaics ; Degradation (telecommunications) ; Photovoltaic system Copper-based nanomaterials and applications ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Yusuke Koide | Takato Ishida | Takashi Uneyama | Yuichi Masubuchi
Source: ArXiv.org (preprint, 2025-02-18)
Field: Chemistry — Organic Chemistry

Nonmonotonic concentration dependence of the self-diffusion coefficient of surfactants in wormlike micellar solutions We investigate the concentration dependence of surfactant diffusion in wormlike micellar solutions using dissipative particle dynamics simulations. The simulations show that the self-diffusion coefficient of surfactants exhibits a nonmonotonic dependence on the surfactant concentration, as observed in previous experiments. We quantitatively reveal that this nonmonotonic behavior results from the competition between micellar center-of-mass diffusion and surfactant diffusion within micelles by decomposing the mean-square displacement of surfactants into the corresponding contributions. Furthermore, our detailed analyses demonstrate how the competition between the two diffusion mechanisms is governed by the aggregation number distribution, the dynamics of individual surfactants and micelles, and the kinetics of micellar scission and recombination. Micellar solutions ; Diffusion ; Self-diffusion ; Thermodynamics ; Micelle ; Chemistry ; Materials science ; Physical chemistry ; Aqueous solution ; Physics ; Computer science Surfactants and Colloidal Systems ; Material Dynamics and Properties ; Electrostatics and Colloid Interactions
Authors: Nobuaki Oyamada | Hiro Minamimoto | Kei Murakoshi
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Formation of distinct condensed molecular phases at solid–liquid interfaces by plasmon-driven molecular trapping under ambient conditions Advancing nanoscience demands precise control of molecules at the nanoscale, particularly under ambient conditions where Brownian motion predominates. Plasmonic fields can generate optical forces strong enough to overcome thermal fluctuations at the single-molecule level, even under ambient conditions. This enables spatially and temporally precise control over molecular condensates through the inherently selective, non-destructive, remote, and energy-efficient nature. Here, we utilize 4,4'-bipyridine (44bpy) as a target system and monitor its two-dimensional diffusion using surface-enhanced Raman scattering (SERS) under the influence of optical forces generated at the plasmon field. Systematic variations in solvents and ion-mediated interactions reveal critical factors for achieving plasmon-induced molecular condensations at room temperature. The resulting condensed phase exhibits higher density than that formed under conventional thermodynamic equilibrium, highlighting the emergence of a distinct adsorption phase driven by highly localized field perturbations. These findings demonstrate that plasmonic fields possess the capacity to regulate cooperative molecular behavior <i>via</i> modulations of solvation and electrostatic interactions. This study establishes plasmonic trapping as a formidable technique to create nonequilibrium molecular phases under ambient conditions, thereby facilitating the development of innovative strategies for molecular manipulations. Plasmon ; Brownian motion ; Raman scattering ; Trapping ; Solvation ; Phase (matter) ; Non-equilibrium thermodynamics ; Diffusion ; Molecular dynamics Electrochemical Analysis and Applications ; Force Microscopy Techniques and Applications ; Molecular Junctions and Nanostructures
Authors: Lütfi Ulusoy | Reşat Mutlu | Avşin Öztaş | Sinem Şahin | Fatih YERİŞENOĞLU
Source: Trakya Üniversitesi Mühendislik Bilimleri Dergisi (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Using the Conformable Fractional Derivative to Model the Capacitance Variation of XLPE During a Prolonged Cable Water Absorption Test The study of water diffusion in cables has garnered significant attention due to its impact on the reliability and longevity of cable materials in diverse engineering applications. Moisture intrusion in a cable can result in changes in mechanical and electrical properties, making it essential to understand the underlying diffusion mechanisms. Traditional models often oversimplify this process, assuming homogeneity in time and space, and therefore fail to account for the nuanced behaviours observed in practice. This study addresses the Conformable fractional derivative approach to model the insulator capacitance of the power cable wrestling from the diffusion behaviour of water within cables during the water absorption test. The capacitance of the cable insulator due to water diffusion is evaluated as a process dependent on time. Equivalent capacitance is expressed as a power function of time. The accuracy, flexibility, and advantages of the conformable fractional derivative in modelling are implied. The accuracy of the model has been tested with experimental data. The fractional derivative offers a new perspective for better understanding and modelling the effect of the water absorption process on the insulator capacitance in power cable engineering applications. Capacitance ; Conformable matrix ; Fractional calculus ; Absorption of water ; Insulator (electricity) ; Parasitic capacitance ; Capacitive sensing ; Power cable ; Diffusion High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Power Transformer Diagnostics and Insulation
Authors: Ho Lun Chan | Elena Romanovskaia | Sean H. Mills | Valentin Romanovski | Xikai Wang | Iliana Marrujo | Harjot Singh | Andrew M. Minor | Peter Hosemann | John R. Scully
Source: npj Materials Degradation (article, 2025-11-11)
Field: Materials Science — Materials Chemistry

Modification of Ni-20Cr corrosion dealloying behavior in molten fluorides via cold work induced plastic deformation The corrosion dealloying behavior of cold-worked (CW) Ni20Cr alloy (wt%) was studied in molten LiF-NaF-KF (or FLiNaK) salts at 600 °C, equal to a homologous temperature (TH) of 0.52. Alloys were cold-rolled to achieve reductions of thickness of 10%, 30%, and 50% introducing plastic deformation and a high density of dislocations. Potentiostatic holds (Eapplied) were applied in two different electrode potential regimes. At 1.75 $${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ , Cr dealloying to Cr(II) and Cr(III) is predominant, while at 1.90 $${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ , both Ni and Cr are oxidized in molten FLiNaK at 600 °C. In these potential regimes, dealloyed Ni20Cr displayed bicontinuous porosity within the grain interior and at grain boundaries, driven by the high driving force for Cr dissolution and sustained by defect mediated outward solid state diffusion of Cr in parallel with surface diffusion of Ni. The bicontinuous porous structure developed was observed to undergo further coarsening and densification of the Ni-rich ligaments at a higher electrode potential. The main effect of CW observed is the introduction of plastic deformation and dislocation substructures that serve as short-circuit paths for Cr solid state diffusion to surfaces exposed to FLiNaK. This modified the evolution of the bicontinuous porous structure which increased with CW substantially. Kinetic analysis reveals that the Cr dealloying at +1.75 $${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ and 1.90 $${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ is initially charge transfer controlled, except for the 50% CW condition at 1.90 $${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ , where the process becomes limited by slow Cr defect mediated bulk diffusion. The rate determining factors are explored and compared to experimental results. Dissolution ; Porosity ; Alloy ; Diffusion ; Corrosion ; Grain boundary ; Deformation (meteorology) ; Electrode ; Dislocation Nanoporous metals and alloys ; Aluminum Alloys Composites Properties ; Microstructure and mechanical properties