jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Soroush Ahmadi | Azizollah Khormali
Source: ChemEngineering (article, 2025-10-17)
Field: Chemistry — Analytical Chemistry

Petroleum Emulsion Stability and Separation Strategies: A Comprehensive Review Crude oil emulsions continue to pose significant challenges across production, transportation, and refining due to their inherent stability and complex interfacial chemistry. Their persistence is driven by the synergistic effects of asphaltenes, resins, acids, waxes, and fine solids, as well as operational factors such as temperature, pH, shear, and droplet size. These emulsions increase viscosity, accelerate corrosion, hinder catalytic activity, and complicate downstream processing, resulting in substantial operational, economic, and environmental impacts—underscoring the necessity of effective demulsification strategies. This review provides a comprehensive examination of emulsion behavior, beginning with their formation, classification, and stabilization mechanisms and progressing to the fundamental processes governing destabilization, including flocculation, coalescence, Ostwald ripening, creaming, and sedimentation. Separation techniques are critically assessed across chemical, thermal, mechanical, electrical, membrane-based, ultrasonic, and biological domains, with attention to their efficiency, limitations, and suitability for industrial deployment. Particular emphasis is placed on hybrid and emerging methods that integrate multiple mechanisms to improve performance while reducing environmental impact. By uniting fundamental insights with technological innovations, this work highlights current progress and identifies future directions toward greener, more efficient oil–water separation strategies tailored to diverse petroleum operations. Refining (metallurgy) ; Separation (statistics) ; Emulsion ; Oil refinery ; Work (physics) ; Petroleum ; Petroleum industry Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Process Optimization and Integration
Authors: Frank Rhein | Timo Sehn | Michaël A. R. Meier
Source: Scientific Reports (article, 2025-01-23)
Field: Chemistry — Analytical Chemistry

Efficient and accurate determination of the degree of substitution of cellulose acetate using ATR-FTIR spectroscopy and machine learning Multiple linear regression models were trained to predict the degree of substitution (DS) of cellulose acetate based on raw infrared (IR) spectroscopic data. A repeated k-fold cross validation ensured unbiased assessment of model accuracy. Using the DS obtained from <sup>1</sup>H NMR data as reference, the machine learning model achieved a mean absolute error (MAE) of 0.069 in DS on test data, demonstrating higher accuracy compared to the manual evaluation based on peak integration. Limiting the model to physically relevant areas unexpectedly showed the [Formula: see text] peak to be the strongest predictor of DS. By applying a n-best feature selection algorithm based on the F-statistic of the Pearson correlation coefficient, several relevant areas were identified and the optimized model achieved an improved MAE of 0.052. Predicting the DS of other cellulose acetate data sets yielded similar accuracy, demonstrating that the developed models are robust and suitable for efficient and accurate routine evaluations. The model solely trained on cellulose acetate was further able to predict the DS of other cellulose esters with an accuracy of [Formula: see text] in DS and model architectures for a more general analysis of cellulose esters were proposed. Cellulose acetate ; Cellulose ; Coefficient of determination ; Mean squared error ; Correlation coefficient ; Linear regression ; Cross-validation ; Limiting ; Feature selection ; Mathematics ; Chemistry ; Biological system ; Artificial intelligence ; Computer science ; Statistics ; Organic chemistry ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Cellulose Research Studies ; Biosensors and Analytical Detection
Authors: Enrico Falcone | Émilie Mathieu | Christelle Hureau
Source: Chemical Society Reviews (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Lanthanide(<scp>iii</scp>)-binding peptides and proteins: coordination properties and applications Lanthanides play a crucial role in modern medicine and technology as well as in the metabolism of methylotrophic bacteria. In this context, the research on lanthanide-binding peptides and proteins is an active and rapidly developing field. This comprehensive and critical review focuses on the structural, thermodynamic (affinity and selectivity) and kinetic parameters governing the interaction of Ln<sup>3+</sup> ions with different peptides and proteins, including both naturally occurring and <i>de novo</i>-designed scaffolds. It thus provides guidelines and future directions for the rational design of Ln-binding peptides and proteins with suitable features for the main applications explored to date, including luminescent sensing, magnetic resonance imaging, Ln separation and recovery and Ln-based (photo)-catalysis. Rational design ; Peptide ; Lanthanide ; Ion ; Protein–protein interaction Lanthanide and Transition Metal Complexes
Authors: José Roberto Vega‐Baudrit | Mary Lopretti | Gabriela Montes de Oca-Vásquez | Melissa Camacho | Diego Batista | Yendry Corrales | Andrea Mariela Araya‐Sibaja | Badr Bahloul | Yohann Corvis | Luis Castillo Henríquez
Source: Pharmaceutics (review, 2025-04-27)
Field: Materials Science — Biomaterials

Nanochitin and Nanochitosan in Pharmaceutical Applications: Innovations, Applications, and Future Perspective Nanochitin is a nanoscale form of chitin-a polysaccharide found in the exoskeletons of crustaceans, insects, and some fungal cell walls-that is newly garnering significant attention in the pharmaceutical space. Its good properties, such as biocompatibility, biodegradability, and an easily adjustable surface, render it attractive for various medical and pharmaceutical applications. Nanochitin, from drug delivery systems and wound-care formulations to vaccine adjuvants and antimicrobial strategies, has demonstrated its strong potential in meeting diverse therapeutic needs. This review covers the background of nanochitin, including methods for its extraction and refining and its principal physicochemical and biological properties. It further discusses various hydrolysis and enzymatic approaches for the structural and functional characterization of nanochitin and highlights some pharmaceutical applications where this biopolymer has been studied. The review also addresses toxicity issues, regulatory matters, and challenges in large-scale industrial production. Finally, it underscores novel avenues of investigation and future opportunities, emphasizing the urgent requirement for standardized production methods, rigorous safety assessment, and interdisciplinary partnerships to maximize nanochitin's potential in pharmaceutical research, demonstrating the importance of chitin in drug delivery. Biochemical engineering ; Drug delivery ; Nanotechnology ; Chitin ; Biocompatibility ; Pharmaceutical industry ; Biotechnology ; Engineering ethics ; Risk analysis (engineering) ; Engineering ; Business ; Chitosan ; Materials science ; Biology Nanocomposite Films for Food Packaging ; Advanced Drug Delivery Systems ; Polysaccharides and Plant Cell Walls
Authors: Kevin Tirta Wijaya | Navid Ansari | Hans‐Peter Seidel | Vahid Babaei
Source: Advanced Science (article, 2025-05-08)
Field: Materials Science — Materials Chemistry

Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics Data-driven inverse molecular design (IMD) has attracted significant attention in recent years. Despite the remarkable progress, existing IMD methods lag behind in terms of trustworthiness, as indicated by their misalignment to the ground-truth function that models the molecular dynamics. Here, TrustMol, an IMD method built to be trustworthy is proposed by inverting a reliable molecular property predictor. TrustMol first constructs a latent space with a novel variational autoencoder (VAE) and trains an ensemble of property predictors to learn the mapping from the latent space to the property space. The training samples for the ensemble are obtained from a new reacquisition method to ensure that the samples are representative of the latent space. To generate a desired molecule, TrustMol optimizes a latent design by minimizing both the predictive error and the uncertainty quantified by the ensemble. As a result, TrustMol achieves state-of-the-art performance in terms of IMD accuracy, and more importantly, it is aligned with the ground-truth function that indicates trustworthiness. Trustworthiness ; Molecular dynamics ; Computer science ; Inverse ; Dynamics (music) ; Molecular model ; Inverse dynamics ; Biological system ; Chemistry ; Computational chemistry ; Physics ; Mathematics ; Stereochemistry ; Classical mechanics ; Biology ; Geometry Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: Mariana Busto | Franco Nardi | Liza Dosso | Juan Badano | Enrique E. Tarifa | Carlos R. Vera
Source: Processes (article, 2025-02-25)
Field: Materials Science — Polymers and Plastics

Review of Gasification of Thermoplastics and Thermosets The end-of-life management of plastic represents a significant environmental challenge, largely due to its limited use, low biodegradability, and high volume of disposed material, in the order of 400 million tonnes by 2019. Several types of polymers can be recycled by mechanical means, but some others, like plastics, sometimes require chemical methods for their reuse. In this context, gasification is one of the most promising chemical recycling techniques. Gasification is a thermochemical process performed at moderate temperatures of work (800–1100 °C) that converts carbonaceous materials into rich hydrogen gas, which can be used for energy obtention or the Fisher–Tropsch process. However, this procedure can also produce undesirable by-products like tar and char. The products’ composition and relative quantities are highly dependent on the overall process configuration and the input fuel. The current study evaluates the catalytic gasification of the most common plastic waste, seeking to obtain higher gas yields and syngas with high energy. The text focuses on the current state of development and recent advances in various publications over the last fifteen years, with emphasis on thermoplastics and thermosets. The search showed that temperatures, the type of fluidizing gas, and the catalyst have a major influence on the quality of the obtained gas. Optimal gasification conditions, such as temperatures between 600 and 900 °C, depending on the plastic feedstock, steam-to-feedstock ratios &gt; 1, the appropriate selection of a gasifying agent according to gas requirements and energy optimization, and the composition and location of the catalyst in the system (in situ, in the reactor, or ex situ), are identified as critical for maximizing H2 and CO production and minimizing tar. Finally, we provide summaries of the last advanced patent in the field, where the main focus appears to be feedstock pretreatment intended to ensure handling feasibility due to the variety of plastic wastes. Thermosetting polymer ; Polymer science ; Materials science ; Composite material Polymer Science and PVC ; Polymer crystallization and properties ; Thermochemical Biomass Conversion Processes
Authors: Syed Ahmed Jaseem | Pooria Rahmani | Tushar Sakorikar | Jinwoo Ma | Omar Almutairi | Maxim A. Voynov | Alex I. Smirnov | Baihang Chen | Michael D. Dickey
Source: Advanced Functional Materials (article, 2025-09-25)
Field: Chemistry — Organic Chemistry

Liquid Metals as Initiators of Free‐Radical Polymerization of Hydrogels: A Perspective Abstract This perspective article highlights an interesting and useful discovery: gallium‐based liquid metals can initiate free radical polymerization to form hydrogels. Normally, hydrogels are polymerized using molecular initiators that generate radicals in response to heat or light. Liquid metal particles can replace the role of molecular initiators and are interesting for several reasons: 1) Liquid metal particles are easy to make by stirring or sonicating liquid metal in a non‐solvent such as water. 2) Conventional initiators that remain in hydrogels can be problematic (e.g., toxic); in contrast, some gel formulations can slowly dissolve the liquid metal particles as salts. 3) The polymers formed using liquid metals are, in some cases, softer, more extensible, and tougher than the same polymer formed using conventional molecular initiators and crosslinkers. 4) In addition to initiating polymerization, in some cases, the liquid metal particles appear to serve as crosslinkers through interactions with the polymers or by releasing Ga 3+ ions that can ionically crosslink negatively charged polymers. The purpose of this perspective is to summarize what is and what is not understood about liquid metal initiators for forming hydrogels (and several other polymers) while highlighting opportunities for further research. Self-healing hydrogels ; Polymerization ; Polymer ; Metal ; Metal ions in aqueous solution ; Liquid metal Advanced Polymer Synthesis and Characterization ; Surface Modification and Superhydrophobicity ; Electrospun Nanofibers in Biomedical Applications
Authors: Manju | Ashok Kumar Raigar | Kamlesh Saini | Nirmal Jyoti | Ravikumar Kapavarapu | Anjali Guleria
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Spiro thiochromene–oxindoles as novel anti-inflammatory agents: design, sustainable synthesis, <i>in vitro</i> and <i>in silico</i> evaluations A one-pot, acid-, base-, and metal-free, multicomponent strategy has been developed to synthesize spiro thiochromene-oxindole derivatives as potential anti-inflammatory agents. The synthesized compounds were screened <i>in vitro</i> for their anti-inflammatory activity by inhibiting heat-induced Bovine Serum Albumin (BSA) denaturation assay, revealing moderate to good efficacy. Compounds 4e, 4k, and 4h exhibited the highest activity, inhibiting BSA denaturation by 90.97-95.45% at 800 μg mL<sup>-1</sup> concentration with half maximal inhibitory concentration (IC<sub>50</sub>) values of 127.477 ± 2.285, 190.738 ± 3.561, and 285.806 ± 8.894 μg mL<sup>-1</sup>, respectively. For mechanistic insights <i>in silico</i> studies were conducted, revealing binding affinities of the active compounds with cyclooxygenase-2 (COX-2) protein, with binding energies of -8.9 kcal mol<sup>-1</sup> (4e), -8.7 kcal mol<sup>-1</sup> (4k), and -8.6 kcal mol<sup>-1</sup> (4h). Bioactivity and pharmacokinetic parameters were further analyzed, encompassing ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics. This study highlights the potential of spiro thiochromene-oxindoles as anti-inflammatory agents, warranting further exploration as potential leads. The synthetic strategy for these target compounds utilizes taurine as an eco-friendly bio-organic catalyst, facilitating an acid-, base-, and metal-free intramolecular C-S and C-C bond formation in aqueous media. The reaction involves a one-pot, three-component Knoevenagel-Thia-Michael cascade between substituted isatins, 1,3-dicarbonyls, and 2-naphthalene thiol. Key features of this green protocol include high yields, cost-efficiency, non-toxicity, atom economy, and acid-, base-, and metal-free synthesis in water. Additionally, the catalyst exhibits excellent reusability, maintaining its activity across three cycles with easy recovery, while product isolation is achieved through simple filtration, eliminating the need for chromatographic purification and organic solvents. These attributes underscore this approach's synthetic and environmental advantages, highlighting its potential for broader application in the development of anti-inflammatory agents. In silico ; In vitro ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biochemistry Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Synthesis of Indole Derivatives
Authors: Keyan Wang | Jicheng Sun | Haicong Zhao | F.Q. Wang | Xiaoyu Zhang | Xiaoqing Zhao | Zong‐Jun Li | Ling Zhang | Hui Ren | Baofeng Guo
Source: International Journal of Nanomedicine (review, 2025-08-01)
Field: Materials Science — Biomaterials

Advances and Challenges in Nano-Delivery Systems for Glioblastoma Treatment: A Comprehensive Review Glioblastoma is the most aggressive and lethal primary brain tumor in adults, with current treatment options offering only limited improvement in patient survival. Despite the advancement of modalities such as immunotherapy, targeted therapy, gene therapy, focused ultrasound, and tumor-treating fields, therapeutic efficacy remains unsatisfactory due to challenges such as the blood-brain barrier, tumor heterogeneity, and treatment resistance. Nanotechnology has emerged as a promising platform to enhance the delivery, specificity, and combinatorial potential of these therapies. By enabling precise and multifunctional delivery of therapeutic agents, nanoscale systems hold the potential to overcome critical biological and pharmacological barriers in glioblastoma treatment. This review provides an overview of recent progress in nanomedicine-based strategies for glioblastoma, critically examines the key challenges that limit their clinical translation, and highlights innovative approaches designed to improve therapeutic outcomes. Future perspectives on how nanotechnology may reshape the landscape of brain tumor treatment are also discussed. Glioblastoma ; Nanotechnology ; Nano- ; Delivery system ; Materials science ; Computer science ; Medicine ; Biomedical engineering ; Cancer research Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Nosaiba M. El Kawas | A.H. Zaki | Mohamed Taha
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Methylene blue and methyl orange removal using green rust as a low-cost, sustainable adsorbent and photocatalyst Green rust (GR), a mixed-valent iron mineral from the layered double hydroxides family, has gained attention for its potential in environmental and energy applications. Despite its widespread presence and possible role in life's evolution, GR's susceptibility to oxidation has limited its practical use. In this study, we prepared a stabilized GR, synthesized through a one-pot solvothermal method using iron(iii) chloride and glycerol. X-ray diffraction, field emission scanning electron microscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis characterized the prepared green rust. The adsorption of the anionic dye methyl orange (MO) and its mixture with the cationic dye methylene blue (MB) onto GR was explored for the first time. Various parameters, such as pH (5-11), adsorbent dose (0.015-0.030 g), and initial dye concentration (10-200 mg L<sup>-1</sup>), were studied to determine the efficiency of GR for removing MO from water. To get insights into the adsorption mechanism and kinetics, different isotherms and kinetic models were applied to fit the data of adsorption obtained at pH 7. The obtained data revealed that the adsorption process obeys pseudo-first-order, pseudo-second-order, mixed 1,2-order, and Avrami models. The isotherm data showed strong agreement with the Langmuir-Freundlich, Sips, and Baudu models. At 25 °C, the maximum adsorption capacity for MO was 93.18 mg g<sup>-1</sup>. Monte Carlo and molecular dynamics simulations were used to identify specific binding sites, quantify adsorption energies, and elucidate the mechanisms driving the removal process. Methylene blue ; Methyl orange ; Adsorption ; Orange (colour) ; Rust (programming language) ; Layered double hydroxides ; Chemistry ; Photocatalysis ; Nuclear chemistry ; Organic chemistry ; Computer science ; Catalysis ; Food science Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Phosphorus and nutrient management
Authors: Dong Zhong | Xiaoxin Yang | Jinhui Yang | Zhisheng Luo | Zhichao Feng | Mengtian Ma | Yunjie Liao | Yongxiang Tang | Yu Wen | Rui Li | Shuo Hu
Source: Journal of Nanobiotechnology (article, 2025-05-16)
Field: Materials Science — Materials Chemistry

Oxygen vacancy-engineered bimetallic nanozymes for disrupting electron transport chain and synergistic multi-enzyme activity to reverse oxaliplatin resistance in colorectal cancer In colorectal cancer treatment, chemotherapeutic agents induce reactive oxygen species (ROS) production, which promotes NAD<sup>+</sup> accumulation in tumor cells, reducing treatment sensitivity and worsening patient prognosis. Targeted depletion of NAD<sup>+</sup> presents a promising strategy to overcome tumor resistance and improve patient prognosis. Here, we designed a dual-metallic nanozyme (CuMnO<sub>x-V</sub>@Oxa@SP) with defect engineering, modified by soy phospholipids (SP) and loaded with oxaliplatin (Oxa). This nanozyme uses its oxygen-deficient active sites to rapidly and irreversibly degrade NAD⁺ and NADH into nicotinamide and ADP-ribose derivatives, disrupting the electron transport chain (ETC) and compromising tumor antioxidant defenses. It also inhibits the glutathione S-transferase P1 (GSTP1) pathway, weakening tumor detoxification and enhancing chemotherapy sensitivity. Density functional theory calculations revealed that the synergistic effect among multi-enzyme active centers endows the CuMnO<sub>x-V</sub> nanozymes with excellent catalytic activity. In the tumor microenvironment (TME), CuMnO<sub>x-V</sub> nanozymes exhibit peroxidase, oxidase, and NAD<sup>+</sup> oxidase-mimicking activities. CuMnO<sub>x-V</sub> generates multiple ROS and depletes NAD<sup>+</sup> while preventing their regeneration thereby triggering a cascade amplification of oxidative stress. This, coupled with targeted chemotherapy drug delivery, restores chemosensitivity in refractory tumors and exposes the vulnerabilities of resistant colorectal cancer cells to ROS. Bimetallic strip ; Oxaliplatin ; Colorectal cancer ; Electron transport chain ; Chemistry ; Enzyme ; Cancer ; Cancer research ; Medicine ; Biochemistry ; Catalysis ; Internal medicine Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques