jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xuhao Li | Xiangling Zhang | Zan Song | Qiao Chen | Jing Bai | Jun Shen | Rong Zhang
Source: Advanced Composites and Hybrid Materials (article, 2025-09-08)
Field: Materials Science — Materials Chemistry

CeO2 nanoparticles dotted on NiAl-LDHs as Z-scheme heterojunction: synergistic enhancement of adsorption and photocatalytic properties Conventional adsorption technologies face significant challenges in dye wastewater treatment, particularly in achieving effective mineralization and reducing toxicity. To address these limitations, we have developed novel nanomaterials that integrate both adsorption and photocatalytic functions, thereby enhancing treatment efficiency. The composite materials were synthesized by co-precipitating CeO2 onto the surface of NiAl-Layered Double Hydroxides (NiAl-LDHs). These composites were then employed for the degradation of Naphthol Blue Black (NBB) effluent. The results revealed that the optimized CeO2@NiAl-LDHs achieved a 96.2% removal of NBB, which represents a 67.9% improvement compared to pure NiAl-LDHs. The primary mechanisms of NBB adsorption onto CeO2@NiAl-LDHs were identified as ligand exchange and electrostatic attraction. Additionally, CeO2@NiAl-LDHs form a direct Z-scheme heterojunction, which promotes efficient electron–hole separation and enhances the generation of ·OH and O2·⁻, key species involved in NBB degradation. After 8 h of treatment, the CeO2@NiAl-LDHs system reduced biological toxicity of wastewater, while improving its biodegradability (BOD/COD increased to 0.41). Even after 5 cycles, the composite material’s removal rate for NBB only slightly decreased from 96.2% to 88.6%. This study provides a practical approach for developing CeO2@NiAl-LDHs-based photocatalysts with excellent adsorption and photocatalytic properties, presenting a novel solution for wastewater treatment. Adsorption ; Photocatalysis ; Nanomaterials ; Composite number ; Wastewater ; Biodegradation ; Nanoparticle ; Degradation (telecommunications) Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Nosheen Tabassum Dipannita | Sabina Yasmin | Md. Kamrul Hasan | Md. Sanwar Hossain | Monira Akter Somapti | Md. Humayun Kabir
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Carboxymethylcellulose functionalized magnetic graphene oxide for the efficient removal of tetracycline from aqueous media A carboxymethylcellulose (CMC) functionalized magnetic graphene oxide (m-GO/Fe<sub>3</sub>O<sub>4</sub>/CMC) nanoadsorbent was successfully synthesized to remove tetracycline (TC) in aqueous media. The prepared m-GO/Fe<sub>3</sub>O<sub>4</sub>/CMC nanoadsorbent was characterized using several instrumental techniques, including X-ray diffractometry, Fourier transform infrared spectroscopy, vibrating sample magnetometry, point of zero charge, transmission electron microscopy, scanning electron microscopy, and energy dispersive-X-ray. These techniques confirmed the successful synthesis of this nanoparticle and also revealed its superparamagnetic behavior, exhibiting a saturation magnetization of 50.69 emu g<sup>-1</sup>. The batch adsorption experiments were carried out under varying conditions, including adsorbent dosage, contact time, pH, initial concentration, and temperature, to determine the optimum conditions for the adsorption process. A maximum removal efficiency of 96.04% was achieved within just 25 min using a dosage of 0.1 g L<sup>-1</sup> at pH 5. Kinetic analysis revealed that the adsorption followed the pseudo-second-order model, indicating that the uptake of TC was primarily governed by chemisorption. This behavior could be attributed to hydrogen bonding, electrostatic interactions, and π-π stacking between the adsorbate and the adsorbent. The isotherm data were best described by the Langmuir isotherm, with a maximum adsorption capacity of 54.73 mg g<sup>-1</sup>, suggesting monolayer adsorption dominated by electrostatic interactions on heterogeneous surface sites. Furthermore, reusability tests revealed the nanoadsorbent's excellent stability, retaining high adsorption efficiency even after ten consecutive cycles. The findings unambiguously demonstrated that this m-GO/Fe<sub>3</sub>O<sub>4</sub>/CMC nanoadsorbent could be a good choice to remove TC from wastewater sources. Adsorption ; Graphene ; Aqueous solution ; Fourier transform infrared spectroscopy ; Monolayer ; Superparamagnetism ; Oxide Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Sohyung Jiong | Jiheon Kim | Kyungmin Kim | Yong Choi | Jeongwoo Lee | Jae Min Lee | Dowon Noh | Ji‐Soo Park | Wonjoon Choi
Source: Advanced Composites and Hybrid Materials (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Electrostatically engineered thermal interface materials with multiscale boron nitride-alumina-nanodiamond fillers in polyvinyl alcohol composites for tailored anisotropic thermal conductivities Thermal interface materials (TIMs) are essential for managing heat in high-power electronic devices, yet developing advanced TIMs faces challenges due to interfacial thermal resistance between fillers or at filler-matrix boundaries. Furthermore, the anisotropic nature of micro-nanostructured fillers like 1D/2D materials limits the optimal tuning of in-plane and through-plane thermal conductivities. Herein, we introduce electrostatically engineered TIMs using multiscale hybrid fillers—modified boron nitride (m-BN)-alumina (Al₂O₃), and m-BN-nanodiamond (ND)—dispersed in polyvinyl alcohol (PVA) to manipulate m-BN alignment and reduce interfacial resistance, tailoring anisotropic thermal conductivities. In the multiscale design, m-BN layers (~ 100 nm) surround spherical Al₂O₃ particles (microscale) to disrupt planar alignment, while ND particles (5–10 nm) bridge gaps, enhancing alignment and interfacial contact. The optimal TIMs achieve a 54% reduction in anisotropy index and a 192% improvement in through-plane thermal conductivity compared to m-BN-only TIMs. The composites exhibit a 37% increase in strength and a 234% improvement in elongation, alongside low dielectric constant and loss factor, fulfilling multifunctional requirements such as mechanical integrity and electrical insulation. LED cooling components using the TIMs lower operating temperatures, confirming their outstanding performance. This hybrid design offers a versatile framework for multifunctional TIMs, extending to other 2D materials like graphene, MXene, and metal dichalcogenides. Electrostatically engineered thermal interface materials (TIMs) using multiscale hybrid fillers—modified boron nitride (m-BN), alumina (Al₂O₃), and nanodiamond (ND)—dispersed in polyvinyl alcohol (PVA) composites are devised to tailor the desired anisotropic thermal conductivities. The optimal TIMs achieve a 54% reduction in anisotropy index and a 192% improvement in through-plane thermal conductivity compared to m-BN-only TIMs. The composites exhibit a 37% increase in strength and 234% improvement in elongation, alongside low dielectric constant and loss factor, fulfilling multifunctional requirements such as mechanical integrity and electrical insulation. Materials science ; Composite material ; Boron nitride ; Polyvinyl alcohol ; Nanodiamond ; Thermal conductivity ; Thermal ; Anisotropy ; Diamond Thermal properties of materials ; Polymer Nanocomposites and Properties ; Composite Material Mechanics
Authors: Yuki Murakami | Quan‐De Wang | Shuaishuai Liu | Yuxiang Zhu | Pengzhi Wang | Luna Pratali Maffei | Raymond Langer | Tiziano Faravelli | Heinz Pitsch | Stephen J. Klippenstein | Jeffrey M. Bergthorson | Gilles Bourque | Scott W. Wagnon | P. K. Senecal | Henry J. Curran
Source: Combustion and Flame (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels Based on our latest detailed chemical reaction mechanism, C3MechV4.0, we have developed two reduced reaction mechanisms—C3MechLite and C3MechCore—targeting C 0 –C 3 chemical species including NH₃. C3MechLite (61 species), contains a number of species comparable to GRI-Mech (53 species), that can accurately predict the combustion characteristics of hydrogen, carbon monoxide, ammonia, methane, natural gas, nitrogen oxides, and their mixtures for a wide range of conditions. C3MechCore (118 species) targets a more comprehensive range of C 0 –C 3 fuels, including ammonia, methanol, ethanol, and dimethyl ether. Both mechanisms demonstrate predictive accuracy comparable to C3MechV4.0 for the combustion characteristics of the target fuels. C3MechLite is designed with a component library structure, enabling further reduction in mechanism size depending on the fuel(s) of interest for 2D/3D numerical simulations. Various combinations of component libraries were validated, and the average prediction error remains within 1 % compared to C3MechLite. Furthermore, the mechanism was applied to 3D LES simulations of H 2 lifted flames and was confirmed to reproduce flame characteristics with high accuracy. C3MechLite and its component library structure enable high-fidelity and computationally efficient chemical kinetic mechanisms, paving the way for application in more complex combustion simulations. An integrated component library of compact kinetic mechanism is created based on C3MechV4.0, a comprehensive detailed chemical kinetic mechanism. The component library allows users to flexibly control the size of a mechanism to reduce computational costs without losing prediction accuracy. A new reduced chemical kinetic mechanism, C3MechLite, has a comparable number of chemical species (61 species) compared to GRI-Mech (53 species) and is applicable to a wider range of conditions (fuel blends, temperature and pressure) than GRI-Mech, with a comparable level of prediction accuracy as the detailed mechanism. The proposed component library and C3MechLite can be utilized in various simulation types and provide more accurate information of complex combustion phenomena. Combustion ; Component (thermodynamics) ; Kinetic energy ; Range (aeronautics) ; Chemical species ; Mechanism (biology) ; Carbon fibers ; Reaction mechanism Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies ; Advanced Chemical Physics Studies
Authors: Tu Lyu | Xiao‐Lei Shi | Lipeng Hu | Moran Wang | Jiaying Peng | Siyuan Song | Haoran Luo | Wenyi Chen | Meng Li | Feng Rao | Zhi‐Gang Chen
Source: Advanced Materials (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Intensive Widmannstätten Nanoprecipitates Catalyze SnTe With State‐of‐the‐Art Thermoelectric Performance Nanoprecipitates play a vital role in designing high-performance thermoelectric materials, particularly for those with short phonon mean-free paths. However, their effectiveness in reducing lattice thermal conductivity is hindered by the uncontrollable intensity, poor interfacial coherence, and suboptimal morphology. To address these limitations, AgPbSbTe<sub>3</sub> is used to alloy SnTe to form intensive Ag<sub>2</sub>Te Widmannstätten nanoprecipitates for obtaining state-of-the-art thermoelectric performance. Advanced microscopy characterizations reveal the crystallographic orientation relationships between SnTe and Ag<sub>2</sub>Te to guide the lath-shaped morphology of Ag<sub>2</sub>Te, leading to the formation of the high-intensity Widmannstätten nanoprecipitates, which effectively scatter phonons to reduce the lattice thermal conductivity. Togethering the optimized electrical properties through carrier concentration adjustment, band convergence, and the energy filtering effect, a maximum figure of merit ZT of 1.5 at 723 K and an average ZT of 1.1 between 423 and 823 K is achieved in (SnTe)<sub>0.80</sub>(Ag<sub>1.05</sub>PbSb<sub>0.95</sub>Te<sub>3</sub>)<sub>0.20</sub>, enabling a single-leg device and two-pair module with energy-conversion efficiency of 7.22% and 4.26% under a temperature difference of 450 K, respectively. The findings highlight the potential of intensive Widmannstätten nanoprecipitates as effective phonon scattering centers, providing a new pathway to enhance the thermoelectric performance of chalcogenides. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Phonon ; Thermal conductivity ; Figure of merit ; Scattering ; Phonon scattering ; Band gap ; Condensed matter physics ; Optoelectronics ; Thermodynamics ; Composite material ; Optics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal Radiation and Cooling Technologies
Authors: Mohammed Marzouk
Source: European Journal of Medicinal Chemistry (review, 2025-06-12)
Field: Chemistry — Organic Chemistry

Pyrimidine derivatives as multifaceted antidiabetic agents: A comprehensive review of structure-activity relationships, mechanisms, and clinical potential Chemistry ; Pyrimidine ; Structure–activity relationship ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; In vitro Synthesis and biological activity ; Synthesis and Characterization of Pyrroles ; Fluorine in Organic Chemistry
Authors: M. Abdallah | M. Alfakeer | Rasha Felaly | Abdulaziz M. Almohyawi | Jabir H. Al‐Fahemi | Salih S. Al‐Juaid | Doaa F. Seyam | E.M. Mabrouk | Kamal A. Soliman
Source: Journal of Electrochemical Science and Engineering (article, 2025-02-03)
Field: Materials Science — Materials Chemistry

Evaluation of porphyrin molecules as effective corrosion inhibitors for copper alloy in sulfuric acid using both experimental and computational approaches The inhibition efficacies of two porphyrin molecules, namely, 5,10,15,20-tetra-[m-(methoxy) phenyl] porphyrin (m-TMPP) and 5,10,15,20-tetra-[p-(methoxy)phenyl] porphyrin (p-TMPP) on the corrosion of copper alloy (C12510) in 1.0 M H2SO4 solutions were examined. Some chemical, electrochemical measurements, density functional theory and Monte Carlo simulations were utilized to study the adsorption behaviour and corrosion inhibition efficiency of m-TMPP and p-TMPP on the Cu (111) surface in acidic media. Scanning electron microscopy analysis was employed to examine the surface morphologies of the tested C12510 surfaces. The outcomes of these techniques proved that the inhibition efficiency increases with increasing concentration of TMPP molecules and with lowering tempera¬tu¬res. The inhibition efficiency is reached to 96.23 and 97.61 % in the case of m-TMPP and p-TMPP, respectively, using the potentiodynamic polarization technique. The inhibitory effect of TMPP molecules is explained based on their spontaneous physicochemical adsorption on the surface of C12510. The adsorption process is obeyed by the Langmuir isotherm model. Additionally, some thermodynamic activation parameters were determined and discussed. It was discovered that the two TMPP compounds retarded the pitting corrosion of C12510 in chloride-containing solutions by shifting the pitting potential to a more noble direction. Based on all the approaches investigated, the inhibitory efficacy of p-TMPP is higher than that of m-TMPP at every concentration tested. Sulfuric acid ; Porphyrin ; Copper ; Copper alloy ; Alloy ; Corrosion ; Molecule ; Corrosion inhibitor ; Combinatorial chemistry ; Materials science ; Chemistry ; Metallurgy ; Organic chemistry Corrosion Behavior and Inhibition
Authors: David Bai | Michał Nowak | Dajun Lu | Qiaochu Wang | Martin Fitzgerald | Hui Zhang | Roderick MacDonald | Ziwen Xu | Lu Luo
Source: Frontiers in Pharmacology (review, 2025-04-07)
Field: Materials Science — Materials Chemistry

The outcast of medicine: metals in medicine--from traditional mineral medicine to metallodrugs Metals have long held a significant role in the human body and have been utilized as mineral medicines for thousands of years. The modern advancement of metals in pharmacology, particularly as metallodrugs, has become crucial in disease treatment. As the machanism of metallodurgsare increasingly uncovered, some metallodrugs are already approved by FDA and widely used in treating antitumor, antidiabetes, and antibacterial. Therefore, a thorough understanding of metallodrug development is essential for advancing future study. This review offers an in-depth examination of the evolution of mineral medicines and the applications of metallodrugs within contemporary medicine. We specifically aim to summarize the historical trajectory of metals and mineral medicines in Traditional Chinese Mineral Medicine by analyzing key historical texts and representative mineral medicines. Additionally, we discuss recent advancements in understanding metallodrugs' mechanisms, such as protein interactions, enzyme inhibition, DNA interactions, reactive oxygen species (ROS) generation, and cellular structure targeting. Furthermore, we address the challenges in metallodrug development and propose potential solutions. Lastly, we outline future directions for metallodrugs to enhance their efficacy and effectiveness. The progression of metallodrugs has broadened their applications and contributed significantly to patient health, creating good healthcare solutions for the global population. Medicine ; Traditional medicine ; Alternative medicine ; Pathology Nanoparticles: synthesis and applications
Authors: Xiang Deng | Zhongsong Zhang | Tao Ren | Long Chen
Source: Cancer Nanotechnology (article, 2025-08-31)
Field: Chemistry — Organic Chemistry

Regulation of oxidative stress and inflammation caused by drug accumulation in the TME based on EPR-passive strategy and active targeting Despite significant advancements in nanomaterials for cancer therapy, the clinical translation of cancer nanomedicine remains greatly hindered by insufficient accumulation of these nanomaterials within solid tumors—a critical bottleneck underlying the high failure rates observed in clinical trials. Our review systematically analyzes the mechanisms governing nanomaterial delivery to solid tumors, extending beyond the foundational Enhanced Permeability and Retention (EPR) effect. We critically evaluate passive strategies leveraging physicochemical properties (size switching, charge reversal) and tumor microenvironment (TME) modulation to amplify EPR-dependent delivery. Furthermore, we dissect active targeting paradigms—including ligand-directed, aptamer-based, and cell-mediated strategies, which exploit the distinct molecular and cellular characteristics of solid tumors to improve nanomaterial specificity and cellular uptake. Crucially, we highlight the bidirectional relationship between nanomedicine accumulation and TME dynamics, alongside the associated cytotoxic consequences. The review emphasizes the paradigm shift toward "passive–active" dual-targeting strategies and emerging technologies designed to overcome sequential physiological barriers. By integrating fundamental transport mechanisms, therapeutic efficacy, and toxicity profiles, this review offers a comprehensive framework for the rational design of next-generation nanomaterials with enhanced solid tumor accumulation and clinical applicability. Oxidative stress ; Inflammation ; Drug ; Electron paramagnetic resonance ; Stress (linguistics) ; Nanotechnology ; Materials science ; Medicine ; Pharmacology ; Physics ; Immunology ; Internal medicine ; Quantum mechanics Free Radicals and Antioxidants ; Advanced Nanomaterials in Catalysis ; Electron Spin Resonance Studies
Authors: Majdi Mansouri | Leila Emami | Zahra Rezaei | Soghra Khabnadideh
Source: BMC Chemistry (article, 2025-05-13)
Field: Chemistry — Organic Chemistry

Design, synthesis, biological assessments and computational studies of 3-substituted phenyl quinazolinone derivatives as promising anti-cancer agents A new series of 3-substituted phenyl quinazolinone derivatives were designed and synthesized as anti-cancer agents. The most potent derivative with IC<sub>50</sub> values of 12.84 ± 0.84 and 10.90 ± 0.84 µM against MCF-7 and SW480 cell lines was comparable to Cisplatin and Erlotinib as positive controls. Cell cycle analysis showed that the most active compound could arrest at S phase in MCF-7 breast cancer cells. The apoptosis assay demonstrated the induction of apoptosis in the MCF-7 cell line, too. Molecular docking results showed better accommodation of the most active compound through hydrogen bonding interaction in the binding site of EGFR enzyme. Molecular dynamics simulations for the potent analogue demonstrated well binding stability compared to the less active analogue, with a lower RMSD, Rg and more interactions with the original active site residues. DFT calculations were performed on the active and inactive compounds, using Gaussian 09 at the M06-2X/6-31 + G(d) theoretical level. ADME (Absorption, Distribution, Metabolism, and Excretion) properties showed that most of the compounds are in acceptable range of Lipiniski rule. These findings underscore the potential of the synthesized compounds as potent cytotoxic inhibitors and provide insights for developing effective treatments for cancer therapy. Quinazolinone ; Combinatorial chemistry ; Chemistry ; Computational biology ; Pharmacology ; Medicine ; Biology Quinazolinone synthesis and applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Paola Checconi | Annaluisa Mariconda | Alessia Catalano | Jessica Ceramella | Michele Pellegrino | Stefano Aquaro | Maria Stefania Sinicropi | Pasquale Longo
Source: Molecules (review, 2025-04-11)
Field: Chemistry — Organic Chemistry

Searching for New Gold(I)-Based Complexes as Anticancer and/or Antiviral Agents Approaches capable of simultaneously treating cancer and protecting susceptible patients from lethal infections are highly desirable, although they prove challenging. Taking inspiration from the well-known anticancer platinum complexes, successive studies about the complexation of organic compounds with other late transition metals, such as silver, gold, palladium, rhodium, ruthenium, iridium, and osmium, have led to remarkable anticancer activities. Among the numerous chemical moieties studied, <i>N</i>-heterocyclic carbenes (NHCs) have revealed very attractive activities due to their favorable chemical properties. Specifically, gold-NHC complexes emerged as some of the most active complexes acting as antitumor agents. On the other hand, some recent studies have highlighted the involvement of these complexes in antiviral research as well. The well-known gold-based, orally available complex auranofin approved by the Food and Drug Administration (FDA) for the treatment of rheumatoid arthritis has been suggested as a repositioned drug for both cancer and viral infections. In the era of the COVID-19 pandemic, the most interesting goal could be the discovery of gold-NHC complexes as dual antiviral and anticancer agents. In this review, the most recent studies regarding the anticancer and antiviral activities of gold(I)-NHC complexes will be analyzed and discussed, offering an interesting insight into the research in this field. Auranofin ; Anticancer drug ; Combinatorial chemistry ; Gold Compounds ; Chemistry ; Drug ; Ruthenium ; Iridium ; Osmium ; Food and drug administration ; Nanotechnology ; Pharmacology ; Medicine ; Rheumatoid arthritis ; Biochemistry ; Materials science ; Immunology N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Alkyne Reactions ; Click Chemistry and Applications