jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mirad Fahri | Patricya Inggrid Wilhelmina Bolilanga | Gunaryo Gunaryo | Elva Stiawan | Tedi Kurniadi
Source: Indonesian Journal of Chemical Studies (article, 2024-12-31)
Field: Materials Science — Materials Chemistry

Exploring the Potential of Carbon-based Radar Absorbing Material Innovations This review explored the potential of carbon-based radar-absorbing materials (RAM), which had gained significant attention due to their superior properties and performance. In response to the growing demand for stealth technology in the military and civilian sectors, traditional radar-absorbing materials encountered limitations: weight, cost, and effectiveness. Carbon-based materials, such as carbon nanotubes, graphene, and various composites, offered lightweight, flexible, and tunable solutions that enhanced electromagnetic wave absorption across a wide frequency range. This paper examined the underlying mechanisms of radar wave absorption in carbon-based materials, highlighting their advantages over conventional options. In addition, recent advancements in fabrication techniques, including 3D printing and hybrid composite development, were also discussed, emphasizing their role in optimizing performance and sustainability. By synthesizing current research findings, this review aimed to provide a comprehensive understanding of the carbon-based RAM potential in advancing the future of stealth technology. Ultimately, this study presented insights that contribute to the continuing investigation in advanced materials science, suggesting a potential way to develop materials that can enhance radar absorption capabilities and extend their applications in modern technology. Radar ; Carbon fibers ; Remote sensing ; Environmental science ; Computer science ; Geology ; Telecommunications Graphite, nuclear technology, radiation studies
Authors: Ting Song | Yinning Zhu | Zhehao Li | Zhewei Mei | Zhen‐Wu Shao | Chong Liu
Source: Symmetry (article, 2024-08-15)
Field: Chemistry — Inorganic Chemistry

A Robust Zn-Hydroxamate Metal–Organic Framework Constructed from an Unsymmetrical Ligand for Iodine Capture To qualify as competent sorbents for airborne contaminants such as iodine vapor, permanent porosity and chemical stability are key criteria for the selection of candidate metal-organic frameworks (MOFs). To ensure these characteristics, in the present study, an unsymmetrical bifunctional ligand incorporating both carboxylic acid and hydroxamic acid groups was employed for MOF [Zn(CBHA)](DMF) [SUM-13; CPHA = 4-carboxyphenylhydroxamate, DMF = N,N-dimethylformamide] design and synthesis. Though coupled with Zn2+, which does not typically yield kinetically robust MOFs with hard acids, the SUM-13 featuring differentiated coordination modes of chelating, bridging and monodentate bonding exhibited exceptional chemical stability and permanent porosity, with a Brunauer–Emmett–Teller (BET) surface area of 296.9 m2/g and a total pore volume of 0.1196 cm3/g. Additionally, with porosity and open metal sites at the five-coordinate Zn2+ centers, SUM-13 was demonstrated to be an eligible iodine adsorbent, reaching a maximum uptake of 796 mg/g. These findings underscore the validity and potential of the design strategy in constructing stable metal–organic frameworks. Bifunctional ; Denticity ; Porosity ; Metal-organic framework ; Ligand (biochemistry) ; Adsorption ; Metal ; Chelation ; Chemistry ; Iodine ; Yield (engineering) ; Inorganic chemistry ; Materials science ; Organic chemistry ; Catalysis ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Radioactive element chemistry and processing
Authors: Suyong Kim | Sili Deng
Source: Nature Communications (article, 2024-11-15)
Field: Materials Science — Materials Chemistry

Learning reaction-transport coupling from thermal waves Although thermal waves are ubiquitous in nature and engineering, the development of diagnostic tools capable of elucidating the roles of reaction and transport remains an unmet need. This limits our comprehension of the physics and ability to predict wave dynamics. Here we demonstrate that thermal properties and chemical kinetics can be learned directly from observing thermal wave dynamics, using partial differential equation-constrained optimization. This enables the determination of unobserved reaction rates without the need for a comprehensive measurement of all state variables, given the model space constrained by governing equations. Examples include steady planar waves and unsteady pulsating waves of which dynamics are commonly observed in nature. We show successful learning of thermal properties and chemical kinetics and reconstruction of wave dynamics with the inferred properties, which enables the comprehension of the intricate reaction-transport coupling from thermal data. Coupling (piping) ; Heat wave ; Thermal ; Physics ; Computer science ; Chemical physics ; Materials science ; Biology ; Ecology ; Meteorology ; Climate change Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Quantum, superfluid, helium dynamics
Authors: Nayely Pineda-Romero | Loïc Perrière | Erik Elkaı̈m | Claudia Zlotea
Source: Journal of Alloys and Compounds (article, 2024-08-30)
Field: Materials Science — Materials Chemistry

Advancing our understanding of the effect of Al/Mo substitution in the TiVNb alloy on the hydrogen storage properties Hydrogen storage ; Substitution (logic) ; Alloy ; Materials science ; Metallurgy ; Hydrogen ; Chemistry ; Organic chemistry ; Computer science Hydrogen Storage and Materials ; Titanium Alloys Microstructure and Properties ; Nuclear Materials and Properties
Authors: Xiaojun Bai | Yanjun Xu | Yilun Liu
Source: Scientific Reports (article, 2024-10-13)
Field: Chemistry — Inorganic Chemistry

Therapeutic effects of DOX-loaded hydrogel MOF nanocarriers on triple negative breast cancer and derivative design via reinforcement learning Triple negative breast cancer (TNBC) is one of the most difficult of all types of breast cancer to treat. TNBC is characterized by the absence of estrogen receptor, progesterone receptor, and human epidermal growth factor receptor 2. The development of effective drugs can help to alleviate the suffering of patients. The novel nickel(II)-based coordination polymer (CP), [Ni<sub>2</sub>(HL)(O)(H<sub>2</sub>O)<sub>3</sub>·H<sub>2</sub>O] (1) (where H<sub>4</sub>L=[1,1':2',1''-triphenyl]-3,3'',4',5'-tetracarboxylic acid), was synthesized via solvothermal reaction in this study. The overall structure of CP1 was fully identified by SXRD, Fourier transform infrared spectroscopy and elemental analysis. Using advanced chemical synthesis, we developed Hyaluronic Acid/Carboxymethyl Chitosan-CP1@Doxorubicin (HA/CMCS-CP1@DOX), a nanocarrier system encapsulating doxorubicin (DOX), which was thoroughly characterized using Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), and Thermogravimetric Analysis (TGA). These analyses confirmed the integration of doxorubicin and provided data on the nanocarriers' stability and structure. In vitro experiments showed that this system significantly downregulated Tissue Inhibitor of Metalloproteinases-1 (TIMP-1) in triple-negative breast cancer cells and inhibited their proliferation. Molecular docking simulations revealed the biological effects of CP1 are derived from its carboxyl groups. Using reinforcement learning, multiple new derivatives were generated from this compound, displaying excellent biological activities. These findings highlight the potential clinical applications and the innovative capacity of this nanocarrier system in drug development. Triple-negative breast cancer ; Nanocarriers ; Reinforcement learning ; Reinforcement ; Breast cancer ; Derivative (finance) ; Triple negative ; Materials science ; Drug delivery ; Chemistry ; Pharmacology ; Medicine ; Cancer ; Computer science ; Nanotechnology ; Internal medicine ; Composite material ; Artificial intelligence Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Sulfur Compounds in Biology
Authors: C.T. Peng | Tsung-Yuan Wang | Chen-Yu Chueh | Tsunghsueh Wu | Jyh‐Pin Chou | Mei‐Yao Wu | Yang‐Wei Lin
Source: ACS Omega (article, 2024-08-23)
Field: Materials Science — Materials Chemistry

One-Pot Synthesis of Tannic Acid-Au Nanoparticles for the Colorimetric Determination of Hydrogen Peroxide and Glucose This study introduces a novel one-pot method employing tannic acid (TA) to synthesize stable gold nanoparticles (TA-AuNPs), which are characterized using transmission electron microscopy, X-ray powder diffraction, and Fourier transform infrared spectroscopy. We apply these TA-AuNPs in a newly developed colorimetric assay for hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) detection that utilizes the oxidation of iodide (I<sup>-</sup>) on TA-AuNPs, leading to a detectable yellow color change in the solution. The reaction kinetics are captured by the rate equation R = 0.217[KI]<sup>0.61</sup>[H<sub>2</sub>O<sub>2</sub>]<sup>0.69</sup>. The possible sensing mechanism was proposed through density functional theory calculations. At the optimum conditions, the proposed TA-AuNPs/I<sup>-</sup> system demonstrated a linear relationship between H<sub>2</sub>O<sub>2</sub> concentration and absorbance intensity (λ = 350 nm) and achieved a limit of detection (LOD) of 7.33 μM. Furthermore, we expand the utility of this approach to glucose detection by integrating glucose oxidase into the system, resulting in a LOD of 10.0 μM. Application of this method to actual urine samples yielded spiked recovery rates ranging from 96.6-102.0% and relative standard deviations between 3.00-8.34%, underscoring its efficacy and potential for real-world bioanalytical challenges. Tannic acid ; Hydrogen peroxide ; Detection limit ; Chemistry ; Glucose oxidase ; Absorbance ; Colorimetry ; Fourier transform infrared spectroscopy ; Colloidal gold ; Nuclear chemistry ; Nanoparticle ; Analytical Chemistry (journal) ; Chromatography ; Biosensor ; Materials science ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Biochemistry Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: B.K. Aishwarya | V. Revathi | Navdeep Singh | Lijosh Mathew | Koushal Dhamija | Mohammed H. Fallah | Ravi Kalra
Source: E3S Web of Conferences (review, 2024-01-01)
Field: Materials Science — Biomaterials

Biodegradable Polymer Biomaterials for Tissue Engineering Applications: A Critical Review This critical review explores the application of biodegradable polymer biomaterials in tissue engineering, highlighting their potential to revolutionize regenerative medicine and tissue substitute. Biodegradable polymers, due to their ability to mimic the extracellular matrix, offer a sustainable alternative for the development of tissue scaffolds that degrade at a rate matching new tissue formation. This review systematically covers the evolution, types, and applications of those materials, addressing both natural and synthetic polymers. Special attention is given to the fabrication techniques, along with 3-d bioprinting and nano-fabrication, that allow the introduction of scaffolds tailored for unique tissue engineering packages. The evaluation discusses the contemporary demanding situations, together with the balance among mechanical properties and biodegradability, and the mixing of scaffolds with host tissues. furthermore, it delves into future directions, including the development of hybrid biomaterials and the incorporation of bioactive molecules to enhance tissue regeneration. The advancements in biodegradable polymer biomaterials constitute a massive step in the direction of the development of more effective and personalised processes to tissue engineering. Tissue engineering ; Materials science ; Biodegradable polymer ; Polymer ; Biomedical engineering ; Polymer science ; Nanotechnology ; Engineering ; Composite material Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; biodegradable polymer synthesis and properties
Authors: Laura Vautrin | Alexandrine Lambert | Faouzi Mahdhaoui | Riad El Abed | Taoufik Boubaker | Francesca Ingrosso
Source: Molecules (article, 2024-08-27)
Field: Chemistry — Physical and Theoretical Chemistry

Structural and Electronic Properties of Novel Azothiophene Dyes: A Multilevel Study Incorporating Explicit Solvation Effects Among azobenzene derivatives, azothiophenes represent a relatively recent family of compounds that exhibit similar characteristics as dyes and photoreactive systems. Their technological applications are extensive thanks to the additional design flexibility conferred by the heteroaromatic ring. In this study, we present a comprehensive investigation of the structural and electronic properties of novel dyes derived from 3-thiophenamine, utilizing a multilevel approach. We thoroughly examined the potential energy surfaces of the E and Z isomers for three molecules, each bearing different substituents on the phenyl ring at the para position relative to the diazo group. This exploration was conducted through quantum chemistry calculations at various levels of theory, employing a continuum solvent model. Subsequently, we incorporated an explicit solvent (a dimethyl sulfoxide-water mixture) to simulate the most stable isomers using classical molecular dynamics, delivering a clear picture of the local solvation structure and intermolecular interactions. Finally, a hybrid quantum mechanics/molecular mechanics (QM/MM) approach was employed to accurately describe the evolution of the solutes' properties within their environment, accounting for finite temperature effects. Solvation ; Molecular dynamics ; Chemistry ; Computational chemistry ; Intermolecular force ; Molecule ; Quantum chemistry ; Electronic structure ; Azobenzene ; Solvent effects ; Implicit solvation ; Ring (chemistry) ; Quantum ; Chemical physics ; Solvent ; Supramolecular chemistry ; Organic chemistry ; Physics ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Photochromic and Fluorescence Chemistry ; Free Radicals and Antioxidants
Authors: Laura Díaz‐Casado | Alejandro Villacampa | Francisco Corzana | Jesús Jiménez‐Barbero | Ana M. Gómez | Andrés G. Santana | Juan Luis Asensio
Source: JACS Au (article, 2024-01-02)
Field: Chemistry — Physical and Theoretical Chemistry

Illuminating a Solvent-Dependent Hierarchy for Aromatic CH/π Complexes with Dynamic Covalent Glyco-Balances CH/π interactions are prevalent among aromatic complexes and represent invaluable tools for stabilizing well-defined molecular architectures. Their energy contributions are exceptionally sensitive to various structural and environmental factors, resulting in a context-dependent nature that has led to conflicting findings in the scientific literature. Consequently, a universally accepted hierarchy for aromatic CH/π interactions has remained elusive. Herein, we present a comprehensive experimental investigation of aromatic CH/π complexes, employing a novel approach that involves isotopically labeled glyco-balances generated <i>in situ</i>. This innovative strategy not only allows us to uncover thermodynamic insights but also delves into the often less-accessible domain of kinetic information. Our analyses have yielded more than 180 new free energy values while considering key factors such as solvent properties, the interaction geometry, and the presence and nature of accompanying counterions. Remarkably, the obtained results challenge conventional wisdom regarding the stability order of common aromatic complexes. While it was believed that cationic CH/π interactions held the highest strength, followed by polarized CH/π, nonpolarized CH/π, and finally anionic CH/π interactions, our study reveals that this hierarchy can be subverted depending on the environment. Indeed, the performance of polarized CH/π interactions can match or even outcompete that of cationic CH/π interactions making them a more reliable stabilization strategy across the entire spectrum of solvent polarity. Overall, our results provide valuable guidelines for the selection of optimal interacting partners in every chemical environment, allowing the design of tailored aromatic complexes with applications in supramolecular chemistry, organocatalysis, and/or material sciences. Supramolecular chemistry ; Cationic polymerization ; Chemistry ; Context (archaeology) ; Hierarchy ; Computational chemistry ; Aromaticity ; Non-covalent interactions ; Chemical physics ; Counterion ; Molecule ; Organic chemistry ; Ion ; Hydrogen bond Crystallography and molecular interactions ; Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes
Authors: Gang Liu | Jiaxin Xu | Tengfei Luo | Meng Jiang
Source: arXiv (Cornell University) (preprint, 2024-01-24)
Field: Materials Science — Materials Chemistry

Graph Diffusion Transformers for Multi-Conditional Molecular Generation Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility. Computer science ; Inverse ; Molecular graph ; Encoder ; Categorical variable ; Noise reduction ; Inverse problem ; Marginal distribution ; Representation (politics) ; Algorithm ; Graph ; Artificial intelligence ; Theoretical computer science ; Machine learning ; Mathematics ; Statistics Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms
Authors: Bo Yu | Xingyu Liu | Shufeng Wu | Heng Yang | Shuran Zhou | Li Yang | Fang Liu
Source: Catalysts (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Study on Novel SCR Catalysts for Denitration of High Concentrated Nitrogen Oxides and Their Reaction Mechanisms With the rapid development of industrialization, the emission of nitrogen oxides (NOx) has become a global environmental issue. Uranium is the primary fuel used in nuclear power generation. However, the production of uranium, typically based on the uranyl nitrate method, usually generates large amounts of nitrogen oxides, particularly NO2, with concentrations in the exhaust gas exceeding 10,000 ppm. High concentrations of nitrogen dioxide are also produced during silver electrolysis processing and the treatment of waste electrolyte solutions. Traditional V-W/TiO2 NH3-SCR catalysts typically exhibit high catalytic activity at temperatures ranging from 300 to 400 °C, under conditions of low NOx concentrations and high gas hourly space velocity. However, their performance is not satisfying when reducing high concentrations of NO2. This study aims to optimize the traditional V-W/TiO2 catalysts to enhance their catalytic activity under conditions of high NO2 concentrations (10,000 ppm) and a wide temperature range (200–400 °C). On the basis of 3 wt% Mo/TiO2, various loadings of V2O5 were selected, and their catalytic activities were tested. Subsequently, the optimal ratios of active component vanadium and additive molybdenum were explored. Simultaneously, doping with WO3 for modification was selected in the V-Mo/TiO2 catalyst, followed by activity testing under the same conditions. The results show that: the NOx conversion rates of all five catalysts increase with temperature at range of 200–400 °C. Excessive loading of MoO3 decreased the catalytic performance, with 5 wt% being the optimal loading. The addition of WO3 significantly enhanced the low-temperature activity of the catalysts. When the loadings of WO3 and MoO3 were both 3 wt%, the catalyst exhibited the best denitrification performance, achieving a NOx conversion rate of 98.8% at 250 °C. This catalyst demonstrates excellent catalytic activity in reducing very high concentration (10,000 ppm) NO2, at a wider temperature range, expanding the temperature range by 50% compared to conventional SCR catalysts. Characterization techniques including BET, XRD, XPS, H2-TPR, and NH3-TPD were employed to further study the evolution of the catalyst, and the promotional mechanisms are explored. The results revealed that the proportion of chemisorbed oxygen (Oα) increased in the WO3-modified catalyst, exhibiting lower V reduction temperatures, which are favorable for low-temperature denitrification activity. NH3-TPD experiments showed that compared to MoOx species, surface WOx species could provide more acidic sites, resulting in stronger surface acidity of the catalyst. Catalysis ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Nanomaterials for catalytic reactions
Authors: Peter McMichael | Xavier Schultze | Henri Cramail | Frédéric Peruch
Source: European Polymer Journal (article, 2024-02-16)
Field: Materials Science — Biomaterials

Investigation on the organocatalyzed ROP of δ-tetradecalactone: From polymerization to biodegradation Searching for biobased and biodegradable polymers, we explored the organocatalytic ring-opening polymerization (ROP) of a renewable n-alkyl δ-lactone, namely δ-tetradecalactone (δ-TDL) that can be extracted from coconut oil, and we studied the ready biodegradability of the corresponding polyester. As reported for other n-alkyl δ-lactones, 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) was used to perform the bulk and room temperature ROP of δ-TDL. A study of the purification of the monomer prior to its ROP showed the importance of the combination of a distillation process and an elution through basic alumina to remove most of the impurities and obtain the higher molar masses. Despite this careful purification, capped molar masses were obtained (<40 kg/mol) and attributed by NMR and MALDI-ToF spectroscopy to TBD initiation and other side-initiators contained in the monomer, which were not possible to be identified. Other catalysts such as diphenyl phosphate (DPP) and the phosphazene superbase t-BuP4 combined with a thiourea were also tried. The assessment of poly(δ-tetradecalactone) (pTDL) ready biodegradability was finally performed using the OECD test guideline 301F and showed the obtention of up to 41 % biodegradation rate in 28 days using a bioavailability improvement method. Biodegradation ; Phosphazene ; Superbase ; Polymerization ; Monomer ; Alkyl ; Polyester ; Chemistry ; Organic chemistry ; Polymer ; Materials science ; Polymer chemistry ; Catalysis biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization