jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vivianne Greenwood
Source: ChemRxiv (preprint, 2025-04-21)
Field: Materials Science — Materials Chemistry

Learning Hierarchical Coarse-Grained Models for Complex Chemical Systems Multiscale modeling of complex chemical systems—ranging from polymers to biomolecules—requires coarse-grained (CG) techniques to bridge atomic-scale interactions with mesoscopic behavior. Traditional CG methods rely on handcrafted potentials, limiting their transferability across systems. We propose a \textbf{hierarchical neural coarse-graining (HNCG) framework} that learns CG representations at multiple scales while preserving thermodynamic and dynamical consistency. Our approach combines contrastive learning for scale-decoupled embeddings and neural stochastic differential equations (SDEs) to model CG dynamics. We validate the method on polymer melts and protein folding benchmarks, demonstrating \textbf{>30% improvement} in force accuracy over classical CG force fields while capturing metastable states missed by existing approaches. Computer science Machine Learning in Materials Science
Authors: Milton Shabeng Kgoete | Conny P. Mokgohloa | Lutendo Evelyn Macevele
Source: Colloids and Interfaces (article, 2025-10-14)
Field: Chemistry — Organic Chemistry

Synthesis of Chitosan Nanocomposite Materials Grafted with MWCNTs for the Removal of Tetracycline Pharmaceutical from Water Samples Pharmaceutical contaminants such as tetracycline pose an increasing threat to aquatic ecosystems and human health as a result of their persistence in water sources and their contribution to antibiotic resistance. This study developed chitosan nanocomposites by incorporating functionalised and nitrogen-doped multi-walled carbon nanotubes (FMWCNTs and NMWCNTs) for the removal of tetracycline pharmaceutical contaminants from water. The composites were characterised with FTIR, SEM, XRD, BET, UV–Vis, and TGA under various conditions (pH, adsorbent dosage, concentration, contact time, and temperature). Optimal tetracycline removal (85%) was achieved with pH 6, 2 g/L adsorbent dose, 10 ppm concentration, and 30 min contact time. The FMWCNT–chitosan composite could be recycled five times with an adsorption loss of only 2%. The FMWCNT–chitosan composite showed the good adsorption efficiency of 82% in the presence of counter ions and 70% in a binary system. The adsorption process followed the Langmuir isotherm (263 mg/g), indicative of monolayer adsorption and pseudo-second-order kinetics. Among the nanocomposites prepared, the FMWCNT–chitosan composite showed the highest performance, removing more than 85% of tetracycline from water samples. Adsorption ; Tetracycline ; Nanocomposite ; Chitosan ; Composite number ; Langmuir adsorption model ; Langmuir Nanomaterials for catalytic reactions ; Conducting polymers and applications ; Adsorption and biosorption for pollutant removal
Authors: Ahmed A. Lahiq | Abdullah A. Alshehri | Shaker T. Alsharif
Source: Scientific Reports (article, 2025-07-17)
Field: Materials Science — Materials Chemistry

Machine learning analysis of drug solubility via green approach to enhance drug solubility for poor soluble medications in continuous manufacturing The development of continuous pharmaceutical manufacturing is crucial and can be analyzed via advanced computational models. Machine learning is a strong computational paradigm that can be integrated into a continuous process to enhance the drugs' solubility and efficacy. In this research, a simulation method for estimating pharmaceutical solubility was considered in green solvents to develop the idea of continuous pharmaceutical manufacturing. Artificial intelligence strategies were utilized to apply models for fitting several solubility datasets. Using machine learning techniques, the solubility of Clobetasol Propionate (CP) was modeled at temperature values between 308 K and 348 K, and pressures in the range of 12.2 MPa to 35.5 MPa. In this research, two models-a neural network-based model called MLP (Multilayer Perceptron) and a probabilistic model called GPR (Gaussian Process Regression)-along with an ensemble voting model based on these two, were considered for modeling. A GWO (Grey Wolf Optimization) method was also used to tune their hyperparameters. All three models have significant performances on estimation of CP solubility. But the voting model, which is a combination of the other two models, is better than the other two models in terms of accuracy. The ensemble voting model, integrating MLP and GPR with GWO optimization, offers superior accuracy for predicting CP solubility, advancing continuous pharmaceutical manufacturing. Solubility ; Kriging ; Machine learning ; Computer science ; Artificial intelligence ; Artificial neural network ; Chemistry ; Organic chemistry Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods
Authors: Anca Cojocaru | Gabriela Elena Badea | Ioana Maior | Simona Dziţac | Oana Stănăşel | Mioara Sebeșan | Camelia Daniela Ionaș | Petru Creț
Source: Materials (article, 2025-05-01)
Field: Materials Science — Materials Chemistry

Electrochemical Investigations of Galium verum Ethanolic Extract as a Steel Corrosion Eco-Inhibitor in the Acid Media: An Unexpected Versatility of Plant Chemistry Corrosion inhibitors are substances that reduce or eliminate the corrosion of a metal in a certain environment. Corrosion inhibitors act by several mechanisms, including adsorption, film formation, passivation, and oxygen scavenging. Due to their toxicity, classic corrosion inhibitors affect the environment. Therefore, in recent years, more and more studies have focused on the development of eco-friendly inhibitors for the environment. In this study, ethanolic extract of <i>Galium verum</i> (GV) was tested for the inhibition of steel corrosion in 1 M HCl medium using electrochemical methods: open circuit potential (OCP), potentiodynamic polarization (PP), and electrochemical impedance spectroscopy (EIS). Reverse-phase liquid chromatography (HPLC) and gas chromatography mass spectrometry (MS-GC) previous studies state that GV extract contains polyphenols and other chemical species responsible for the inhibitory effect. Corrosion investigations have highlighted the influence of the concentration of the GV extract, in the range of 50 ÷ 400 ppm G.A.E./mL, as well as the influence of temperature in the range of 20 ÷ 50 °C. The corrosion inhibitory efficiency of the <i>Galium verum</i> ethanolic extract had a maximum value of 91.82% for a concentration of 400 ppm polyphenol content, demonstrating the inhibitory potential of this green product in an acidic environment for mild steel. Statistical calculus on the obtained values of EIS inhibitor efficiency showed that the effect of the extract becomes stronger at higher concentrations. Corrosion ; Dielectric spectroscopy ; Passivation ; Chemistry ; Electrochemistry ; Corrosion inhibitor ; Adsorption ; High-performance liquid chromatography ; Metal ; Nuclear chemistry ; Chromatography ; Electrode ; Organic chemistry Corrosion Behavior and Inhibition ; Cultural Heritage Materials Analysis ; Electrochemical Analysis and Applications
Authors: Lucio Nájera-Maldonado | Mariana Parra-González | Esperanza Peralta-Cuevas | Ashley J. Gutierrez-Onofre | Igor Garcia-Atutxa | Francisca Villanueva‐Flores
Source: Preprints.org (preprint, 2025-07-08)
Field: Materials Science — Biomaterials

Cracking the Blood–Brain Barrier Code: Rational Nanomaterial Design for Next-Generation Neurological Therapies This review establishes a robust conceptual and mechanistic framework for rationally designing advanced nanobiotechnological systems explicitly tailored for efficient blood–brain barrier (BBB) translocation, addressing one of the most critical challenges in neurological drug delivery. We systematically dissect the mechanisms governing nanoparticle (NP)-BBB interactions, focusing on receptor-mediated transcytosis, adsorptive-mediated transcytosis, cell-mediated transport, and transient barrier modulation, based on recent cellular and preclinical pharmacokinetic studies. Key NP physicochemical parameters, including particle size, surface chemistry, shape, mechanical stiffness, and biofunctionalization strategies, are critically evaluated for their roles in pharmacological efficacy and precision targeting of neurological disorders. Moreover, validated preclinical models and cutting-edge imaging techniques, essential for assessing nanocarrier delivery efficiency and therapeutic performance, are comprehensively discussed. Ultimately, this review provides pharmaceutical researchers and formulation scientists with actionable insights and evidence-based guidelines for designing next-generation nanoformulations that can effectively deliver therapeutics to the brain, thereby significantly enhancing treatment outcomes for neurological diseases. Cracking ; Blood–brain barrier ; Code (set theory) ; Medicine ; Neuroscience ; Computer science ; Psychology ; Materials science ; Programming language ; Composite material ; Central nervous system Nanoparticle-Based Drug Delivery ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Irena Philipova | Mariyana Atanasova | Rositsa Mihaylova | Asine Dailova-Barzeva | Stefan Ivanov | Rumyana Simeonova | Georgi Stavrakov
Source: Molecules (article, 2025-07-24)
Field: Chemistry — Organic Chemistry

Design, Docking Analysis, and Structure–Activity Relationship of Ferrocene-Modified Tyrosine Kinase Inhibitors: Insights into BCR-ABL Interactions Ferrocene (Fc), a redox-active organometallic scaffold, has attracted significant attention in medicinal chemistry due to its favorable physicochemical and pharmacological properties. The present study explores the therapeutic potential of novel Fc-functionalized analogues of imatinib and nilotinib, aimed at targeting BCR-ABL1+ chronic myeloid leukemia (CML) cells. A series of Fc-based derivatives (compounds <b>6</b>, <b>9</b>, <b>14</b>, and <b>18</b>) were synthesized by systematically substituting key pharmacophoric regions of the parent tyrosine kinase inhibitors with Fc units. The antiproliferative activity of these compounds was evaluated against four BCR-ABL1-positive leukemia cell lines (K-562, BV-173, AR-230, and LAMA-84), with imatinib serving as a reference drug. Biological assays revealed distinct structure-activity relationships. Compounds <b>6</b> and <b>9</b> demonstrated superior activity against the K-562 cell line, while compounds <b>14</b> and <b>18</b> exhibited enhanced potency and higher ligand efficiencies (LEs) against BV-173 and AR-230 cells compared to imatinib. Selectivity assays further indicated favorable toxicity profiles of compounds <b>9</b> and <b>14</b> toward malignant versus non-malignant cells. Molecular docking studies supported these findings, showing that Fc substitution alters binding interactions within the c-Abl kinase ATP-binding site while retaining key stabilizing contacts. Computationally predicted LEs showed strong correlation with experimental data, especially for K-562 and LAMA-84 cells, confirming the kinase as a relevant target. Imatinib ; Nilotinib ; Chemistry ; Tyrosine kinase ; Myeloid leukemia ; Docking (animal) ; Dasatinib ; Kinase ; Ferrocene ; Stereochemistry ; Structure–activity relationship ; Tyrosine-kinase inhibitor ; Pharmacology ; Biochemistry ; Cancer research ; In vitro ; Receptor ; Biology ; Medicine ; Cancer ; Internal medicine Ferrocene Chemistry and Applications ; Synthesis and Biological Evaluation ; Metal complexes synthesis and properties
Authors: Ilaria Improta | Mariamelia Stanzione | Elena Orlo | Fabiana Tescione | Marino Lavorgna | Xavier Coqueret | Giovanna Giuliana Buonocore
Source: Polymers (article, 2025-07-15)
Field: Materials Science — Biomaterials

Effect of Irradiated Nanocellulose on Enhancing the Functionality of Polylactic Acid-Based Composite Films for Packaging Applications This study investigates the combined use of electron beam irradiation (EBI) and nanotechnology to develop improved food packaging films. EBI, commonly applied for sterilization, can alter polymer microstructure, while irradiated cellulose nanocrystals (CNCs) offer enhanced functionality when incorporated into biopolymer matrices. Here, CNCs were irradiated with doses up to 50 kGy, leading to the formation of carboxyl and aldehyde groups, confirmed by FTIR analysis, as a consequence of the initial formation of free radicals and peroxides that may subsist in that original form or be converted into various carbonyl groups. Flexible films were obtained by incorporating pristine and EB-irradiated CNCs in an internal mixer, using minute amounts of poly(ethylene oxide) (PEO) to facilitate the dispersion of the filler within the polymer matrix. The resulting PLA/PEO/CNC films were evaluated for their mechanical, thermal, barrier, and antioxidant properties. The results showed that structural modifications of CNCs led to significant enhancements in the performance of the composite films, including a 30% improvement in water barrier properties and a 50% increase in antioxidant activity. These findings underscore the potential of irradiated CNCs as effective additives in biopolymer-based active packaging, offering a sustainable approach to reduce dependence on synthetic preservatives and potentially extend the shelf life of food products. Biopolymer ; Nanocellulose ; Materials science ; Polylactic acid ; Composite number ; Chemical engineering ; Polymer ; Food packaging ; Irradiation ; Microstructure ; Polyurethane ; Ethylene oxide ; Composite material ; Cellulose ; Chemistry ; Copolymer Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Ransel Barzaga | D. A. García–Hernández | A. Manchado | Ilaria Di Sarcina | Alessia Cemmi | Franco Cataldo
Source: Polymers (article, 2025-06-02)
Field: Chemistry — Organic Chemistry

Sensitized Radiation-Induced Polymerization of Indene with 1,1,2,2-Tetrachloroethane Sensitized radiation-induced polymerization of indene monomer was achieved at a dose rate of 3 kGy/h. The sensitizer (1,1,2,2-tetrachloroethane or TCE) leads to higher polyindene yields and faster polymerization kinetics with respect to bulk radiation-induced polymerization of indene. The radiation chemical yield G<sub>p</sub> was found to increase with the dose in sensitized polymerization of indene following a power law, while an opposite trend was detected in the absence of the sensitizer. The sensitizer enhances the cationic polymerization mechanism in parallel to the free radical mechanism, as shown with both electronic absorption spectroscopy and FT-IR analysis of the polyindenes. Despite the enhancement of the polymer yield and the faster polymerization kinetics offered by the presence of TCE, the molecular weight of the resulting polyindene was found to be rather low. This was true whether the molecular weight was measured by end group analysis using X-ray fluorescence or the glass transition temperature determination with respect to the polyindenes produced with γ radiation without the sensitizer or with a pure cationic mechanism. Indene ; Polymerization ; Materials science ; Polymer chemistry ; Chemistry ; Photochemistry ; Organic chemistry ; Polymer Fullerene Chemistry and Applications ; Synthesis and Properties of Aromatic Compounds ; Advanced Chemical Physics Studies
Authors: Anna Svarcova | Marie Dvořáčková | Petr Svoboda
Source: Molecules (article, 2025-05-22)
Field: Materials Science — Biomaterials

Influence of Hydrolysis on Non-Isothermal Crystallization of Poly(Butylene Succinate-Co-Adipate) (PBSA) This study investigates the impact of hydrolysis on the crystallization behavior of poly(butylene succinate-co-adipate) (PBSA), a biodegradable polyester. Hydrolysis was conducted in a controlled environment using phosphate-buffered saline at 70 °C to isolate the impact of hydrolytic degradation on the polymer's properties. The consequent changes in molecular weight characteristics were tracked using gel permeation chromatography (GPC), revealing a decrease in both weight average molecular weight (M<sub>w</sub>) and an increase in polydispersity index (PDI) as hydrolysis progressed. The thermal behavior of PBSA during hydrolysis was thoroughly investigated using differential scanning calorimetry (DSC), which demonstrated significant changes in melting temperature (T<sub>m</sub>), glass transition temperature (T<sub>g</sub>), and crystallinity (X). These changes in T<sub>m</sub> and T<sub>g</sub> suggest a change in copolymer composition, likely due to the greater susceptibility of the adipic acid unit to hydrolysis compared to the succinic acid unit. Furthermore, polarized optical microscopy (POM) was employed to observe the morphological evolution of PBSA, showing a transition from spherulitic structures in the early stages of hydrolysis to dendritic structures with prolonged hydrolysis time. The decrease in nucleation activity led to a reduction in the number of spherulites, which in turn allowed the remaining spherulites to grow larger. Adipate ; Hydrolysis ; Adipic acid ; Differential scanning calorimetry ; Crystallinity ; Polybutylene succinate ; Crystallization ; Succinic acid ; Gel permeation chromatography ; Polymer chemistry ; Chemistry ; Glass transition ; Polyester ; Dispersity ; Polymer ; Chemical engineering ; Materials science ; Chromatography ; Organic chemistry ; Crystallography biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Microplastics and Plastic Pollution
Authors: Adriana Wrona | Kinga Czechowska | Katarzyna Bilewska | M. Czerny | Anna Czech | Marcin Lis | Anna Brudny | G. Muzia | L. Jaworska
Source: Materials (article, 2025-07-17)
Field: Materials Science — Materials Chemistry

Microstructure and Chemical Stability of Al2O3-ZrO2-ReB2 Composite Coatings Obtained by Air Plasma Spraying This study investigated the effect of adding superhard ReB<sub>2</sub> to atmospheric plasma sprayed (APS) coatings based on 60 wt% Al<sub>2</sub>O<sub>3</sub> and 40 wt% ZrO<sub>2</sub>. The amorphous phases commonly present in such coatings are known to impair their performance. ReB<sub>2</sub> was introduced as a crystallization nucleus due to its high melting point. ReB<sub>2</sub> decomposes in the presence of moisture and oxygen into H<sub>3</sub>BO<sub>3</sub>, ReO<sub>3</sub>, HBO<sub>2</sub>, and HReO<sub>4</sub>. ReB<sub>2</sub> was encapsulated with Al<sub>2</sub>O<sub>3</sub> via metallothermic synthesis to improve moisture stability, yielding a powder with d<sub>90</sub> = 15.1 μm. After milling, it was added at 20 wt% to the Al<sub>2</sub>O<sub>3</sub>-ZrO<sub>2</sub> feedstock. Agglomeration parameters were optimized, and coatings were deposited under varying APS conditions onto 316L steel substrates with a NiAl bond coat. In the coating with the highest ReB<sub>2</sub> content, the identified phases included ReB<sub>2</sub> (2.6 wt%), Re (0.8 wt%), α-Al<sub>2</sub>O<sub>3</sub> (30.9 wt%), η-Al<sub>2</sub>O<sub>3</sub> (32.4 wt%), and monoclinic and tetragonal ZrO<sub>2</sub>. The nanohardness of the coating, measured using a Vickers indenter at 96 mN and calculated via the Oliver-Pharr method, was 9.2 ± 1.0 GPa. High abrasion resistance was obtained for the coating with a higher content of η-Al<sub>2</sub>O<sub>3</sub> (48.7 wt%). The coefficient of friction, determined using a ball-on-disc test with a corundum ball, was 0.798 ± 0.03. After 15 months, the formation of (H<sub>3</sub>O)(ReO<sub>4</sub>) was observed, suggesting initial moisture-induced changes. The results confirm that Al<sub>2</sub>O<sub>3</sub>-encapsulated ReB<sub>2</sub> can enhance phase stability and crystallinity in APS coatings. Materials science ; Crystallinity ; Microstructure ; Coating ; Ball mill ; Crystallization ; Monoclinic crystal system ; Tetragonal crystal system ; Chemical engineering ; Composite material ; Metallurgy ; Phase (matter) ; Crystallography ; Crystal structure ; Chemistry ; Organic chemistry Boron and Carbon Nanomaterials Research ; Metal and Thin Film Mechanics ; Advanced ceramic materials synthesis
Authors: Syed Moid
Source: Discover Applied Sciences (article, 2025-11-27)
Field: Materials Science — Materials Chemistry

A unified theoretical and computational framework for inelastic neutron scattering in anharmonic and disordered crystals We present a unified theoretical and computational framework for analyzing inelastic neutron scattering (INS) in disordered anharmonic crystals. By enhancing the classical Green’s function method with modern theoretical derivations and validating the results using density functional perturbation theory (DFPT), we derive a generalized Lorentzian expression for the INS cross-section. This formulation explicitly incorporates phonon linewidths and frequency shifts resulting from anharmonic interactions and lattice defects. The framework is applied to simulate temperature-dependent scattering behavior in SrTiO₃, with results benchmarked against published experimental data. This approach offers a practical tool for interpreting INS spectra and guiding lattice dynamics studies in structurally complex materials. Presents a unified framework combining classical theory with modern computation for neutron scattering. Separates defect, anharmonic, and thermal effects on phonon lifetimes for clearer physical interpretation. Complements existing tools like OCLIMAX, guiding analysis of complex and disordered materials. Anharmonicity ; Inelastic neutron scattering ; Phonon ; Computation ; Neutron scattering ; Inelastic scattering ; Perturbation theory (quantum mechanics) ; Lattice (music) Thermal Expansion and Ionic Conductivity ; High-pressure geophysics and materials ; Nuclear materials and radiation effects