jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sourav Mal | Gaurav Seal | Prasenjit Sen
Source: The Journal of Physical Chemistry Letters (article, 2024-03-14)
Field: Materials Science — Materials Chemistry

MagGen: A Graph-Aided Deep Generative Model for Inverse Design of Permanent Magnets A deep generative model based on a variational autoencoder (VAE), conditioned simultaneously by two target properties, is developed to inverse design stable magnetic materials. The structure of the physics-informed, property embedded latent space of the model is analyzed using graph theory. An impressive ∼96% of the generated materials are found to satisfy the target properties as per predictions from the target-learning branches. This is a huge improvement over approaches that do not condition the VAE latent space by target properties or that do not consider the connectivity of the parent materials from which the new materials are generated. This impressive feat is achieved by using a simple real-space-only representation that can be directly read from material cif files. Model predictions are finally validated by density functional theory calculations on a randomly chosen subset of materials. The performance of the present model is comparable or superior to that of models reported earlier. This model (MagGen) is applied to the problem of designing rare earth-free permanent magnets with promising results. Autoencoder ; Magnet ; Inverse ; Generative model ; Computer science ; Generative grammar ; Graph ; Space (punctuation) ; Representation (politics) ; Simple (philosophy) ; Theoretical computer science ; Artificial intelligence ; Algorithm ; Deep learning ; Mathematics ; Mechanical engineering ; Engineering ; Geometry Machine Learning in Materials Science
Authors: Satoshi Noguchi | Junya Inoue
Source: Computational Materials Science (article, 2024-08-24)
Field: Materials Science — Materials Chemistry

Bayesian inverse inference of material properties from microstructure images In this paper, we introduce a Bayesian framework designed for inverse inference, aiming to predict material properties/process parameters from microstructure images. The integration of Bayesian inference techniques with deep generative models establishes a robust tool for applications in materials science, particularly in material characterization and property control. This integration provides a novel approach to clarifying the reliability of predictions. The application of this framework to a sample problem involving the prediction of material properties from artificial dual-phase steel microstructures demonstrates its capability to estimate these properties while accounting for prediction uncertainties. Moreover, even in comparison to conventional regression methods in terms of point estimation, the proposed framework exhibits superior accuracy in prediction. These results clearly illustrate that the framework presented in this paper constitutes a powerful tool for achieving efficient material design. Microstructure ; Inference ; Bayesian probability ; Bayesian inference ; Inverse ; Materials science ; Statistical inference ; Computer science ; Statistical physics ; Artificial intelligence ; Mathematics ; Statistics ; Physics ; Composite material ; Geometry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Mineral Processing and Grinding
Authors: Duygu Yanardağ | Serpil Edebalı
Source: The Canadian Journal of Chemical Engineering (article, 2024-09-24)
Field: Chemistry — Inorganic Chemistry

Facile synthesis of zeolitic‐imidazole framework‐67 (<scp>ZIF</scp>‐67) for the adsorption of indigo carmine dye Abstract This study aims to synthesize ZIF‐67 for the adsorption of indigo carmine (I.C.) dye. ZIF‐67 materials were synthesized under different conditions and the synthesis condition of ZIF‐67 giving the best adsorption efficiency was obtained. In batch adsorption studies, pH, adsorbent amount, contact time, initial dye concentration, and temperature effects were investigated. Adsorption data were applied to Langmuir, Freundlich, and Temkin isotherm models. The best correlation value was obtained in Langmuir isotherm ( R 2 = 0.999). The adsorption of I.C. dye with ZIF‐67 occurred in a monolayer with a homogeneous surface according to Langmuir isotherm. The highest adsorption capacity value of ZIF‐67 metal–organic framework for I.C. dye was found as 370 mg/g. Kinetic model studies were also performed and pseudo first‐order, pseudo second‐order, and intraparticle diffusion models were used. Pseudo second‐order was the best fitting kinetic model to the data ( R 2 = 0.997). Adsorption mechanisms of ZIF‐67 for I.C. dye include electrostatic interaction, π–π interaction, and hydrogen bonding. Thermodynamic studies showed that I.C. removal by ZIF‐67 is an exothermic and spontaneous process. ZIF‐67 was characterized by X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FT‐IR), field emission scanning electron microscope (FE‐SEM), and N 2 adsorption–desorption. The surface area of synthesized ZIF‐67 was found 1493 m 2 g −1 . The salt concentration effect on I.C. adsorption by ZIF‐67 was also investigated, showing an increase in adsorption capacities with increasing salt concentration. The regeneration study was carried out and after 5 cycles, the reduction in efficiency was 21%. Indigo carmine ; Imidazole ; Adsorption ; Chemistry ; Indigo ; Organic chemistry ; Nuclear chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Advanced Nanomaterials in Catalysis
Authors: Yulan Li | Yongsoon Shin | Wenbin Kuang | Kevin L. Simmons
Source: International Journal of Hydrogen Energy (article, 2024-02-10)
Field: Materials Science — Materials Chemistry

Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure Kinetics ; Nitrile rubber ; Materials science ; Plasticizer ; Hydrogen ; Composite material ; Nucleation ; Natural rubber ; Nitrile ; Blowing agent ; Thermodynamics ; Chemistry ; Polyurethane ; Organic chemistry Nuclear Materials and Properties ; Polymer crystallization and properties ; Block Copolymer Self-Assembly
Authors: Zhongshen Zhang | Wenqing Wu | Gang Wang | Yuan Wang | Xinxin Wang | Wenshuo Li | Zeyu Zhao | Xiaoxiao Duan | Zhihao Zhang | Chunli Wang | Ganggang Li | Guoxia Jiang | Fenglian Zhang | Jie Cheng | Jinjun Li | Chi He | Zhengping Hao
Source: Journal of the American Chemical Society (article, 2024-11-25)
Field: Materials Science — Materials Chemistry

Mathematical Expression and Prediction of VOCs Adsorption Capacity and Isotherm Adsorption capacity prediction, which needs to be based on the precise structure-capacity relationship, is important for better adsorbent design. However, the precise adsorption contribution coefficients of pores of different sizes for volatile organic compound (VOC) adsorption remain unclear. Herein, a control variable method is employed as a generative model to realize the numerization of the precise structure-capacity relationship. For the first time, a concise equation is proposed that can predict the adsorption capacities/isotherms of unknown adsorbents through their pore structure parameters. Interestingly, practical VOC adsorption amounts aligned with predicted values obtained by simultaneously considering pore volume (which undergoes volume-filling adsorption) and surface area (which undergoes surface-covering adsorption) as input variables. Derivation of the equation is based on classical adsorption theories and mathematical expression of the precise structure-capacity relationship obtained from actual experimental results. Each parameter in the equation has a specific physical meaning. This unprecedented VOC adsorption capacity/isotherm prediction method provides in-depth insight for accurate quantification of VOC adsorption, with great potential for gas adsorption prediction and guidance in the development of adsorption materials and technologies. Chemistry ; Adsorption ; Sorption isotherm ; Environmental chemistry ; Thermodynamics ; Chromatography ; Organic chemistry Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies ; Industrial Gas Emission Control
Authors: Omid Rahmanian | Mohammad Dinari | Nasim Mohammadi | Leila Aliakbarian
Source: Scientific Reports (article, 2024-11-23)
Field: Materials Science — Materials Chemistry

Synthesis, characterization, and adsorption performance of naphthalene-based covalent organic polymer for high-efficiency methylene blue removal In this study, a novel naphthalene-based covalent organic polymer (N-COP) was synthesized and investigated as an advanced adsorbent for the efficient removal of Methylene Blue (MB) from aqueous solutions. The polymer was synthesized through a polycondensation reaction between cyanuric chloride and 1,5-dihydroxynaphthalene, followed by thorough purification. Comprehensive characterization was performed using Fourier Transform Infrared (FT-IR) spectroscopy, X-Ray Diffraction (XRD), Thermogravimetric Analysis (TGA), Brunauer-Emmett-Teller (BET) surface area analysis, and Field Emission Scanning Electron Microscopy (FE-SEM), confirming the successful formation of the porous polymer with a high surface area and thermal stability. Key adsorption parameters including pH, contact time, and initial MB concentration were systematically optimized. The adsorption behavior followed the Langmuir isotherm model under conditions of pH 7 and a contact time of 30 min, indicating a maximum uptake capacity of 90.09 mg/g, while kinetic analysis revealed a strong fit with the pseudo-second-order model. These results demonstrate that N-COP is a promising candidate for environmental applications (in compression with other adsorbents), particularly in the removal of MB from wastewater, offering an eco-friendly, high-efficiency solution to mitigate water pollution. Thermogravimetric analysis ; Adsorption ; Langmuir adsorption model ; Aqueous solution ; Cyanuric chloride ; Materials science ; Chemical engineering ; BET theory ; Contact angle ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Polymer ; Methylene blue ; Chemistry ; Organic chemistry ; Polymer chemistry ; Composite material ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Wanda Kellouai | Patrick Judeinstein | Marie Plazanet | Jean-Marc Zanotti | Quentin Berrod | Martin Drobek | A. Julbe | Benoît Coasne
Source: Microporous and Mesoporous Materials (article, 2024-08-23)
Field: Chemistry — Inorganic Chemistry

Free volume theory of self-diffusion in zeolites: Molecular simulation and experiment Volume (thermodynamics) ; Self-diffusion ; Diffusion ; Molecular sieve ; Molecular dynamics ; Thermodynamics ; Zeolite ; Chemical physics ; Materials science ; Statistical physics ; Physical chemistry ; Chemistry ; Computational chemistry ; Physics ; Organic chemistry ; Adsorption ; Catalysis ; Computer science Zeolite Catalysis and Synthesis ; NMR spectroscopy and applications ; Material Dynamics and Properties
Authors: Mahmoud O. Abd El‐Magied | Mohamed M. Rezk | Yasser I. Bakr | Mona M. Fawzy | Manar Sopaih | Zeinab M. Anwar
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2024-11-22)
Field: Chemistry — Inorganic Chemistry

Removal of uranium ions from contaminated solutions by adsorption on cerium and lanthanum magnesium ferrite Abstract Magnesium ferrites doped with lanthanum (MgLaF) and cerium (MgCeF) were synthesized according to the combustion method. These ferrite-based nanoparticles showed improved adsorption properties for uranium ions. The maximum capacity of 138.95 and 152.39 mg/g were achieved at pH 5 after 30 min of contact with the MgLaF and MgCeF nanoparticles. The outcomes demonstrated that the nanoparticles have a high adsorption affinity for uranium ions (θ ≥ 0.9396). This adsorption affinity was not significantly affected by the presence of other ions, where the amount of uranium adsorbed from granite leach liquor on MgLaF and MgCeF reached 122.7 and 134.8 mg/g. Lanthanum ; Cerium ; Uranium ; Adsorption ; Magnesium ; Radiochemistry ; Ferrite (magnet) ; Ion ; Inorganic chemistry ; Materials science ; Chemistry ; Metallurgy ; Nuclear chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Extraction and Separation Processes
Authors: Souad Touahri | O. Halimi | Mourad Zaabat | Sabah Mammeri | B. Boudine | M. Sebais | Hichem Tahraoui | Jie Zhang | Abdeltif Amrane
Source: Journal of Physics and Chemistry of Solids (article, 2024-09-02)
Field: Materials Science — Materials Chemistry

Exploring the influence of Sr concentration on the structural and catalytic properties of CuO/SrSO4 nanocomposites for organic dye degradation Crystallinity ; Catalysis ; Monoclinic crystal system ; Nanocomposite ; Raman spectroscopy ; Specific surface area ; Crystallite ; Chemical engineering ; BET theory ; Orthorhombic crystal system ; Materials science ; Degradation (telecommunications) ; Phase (matter) ; Nuclear chemistry ; Chemistry ; Crystal structure ; Nanotechnology ; Crystallography ; Organic chemistry ; Composite material Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Xiumei Chen | Yingying Sheng | Jinxin Che | Okwong Oketch Reymick | Nengguo Tao
Source: Food Chemistry X (article, 2024-01-06)
Field: Materials Science — Materials Chemistry

Integration of covalent organic frameworks and molecularly imprinted polymers for selective extraction of flavonoid naringenin from grapefruit (Citrus × paradisi Macf.) peels Grapefruit (<i>Citrus × paradisi</i> Macf.) peel, a by-product of the citrus-processing industry, possesses an important economic value due to the richness of bioactive compounds. In this study, boron-linked covalent organic frameworks integrated with molecularly imprinted polymers (CMIPs) were developed via a facile one-pot bulk polymerization approach for the selective extraction of naringenin from grapefruit peel extract. The obtained CMIPs possessed a three-dimensional network structure with uniform pore size distribution, large surface areas (476 m<sup>2</sup>/g), and high crystallinity. Benefiting from the hybrid functional monomer APTES-MAA, the acylamino group can coordinate with the boronate ligands of the boroxine-based framework to form B-N bands, facilitating the integration of imprinted cavities with the aromatic skeleton. The composite materials exhibited a high adsorption capacity of 153.65 mg/g, and a short adsorption equilibrium time of 30 min for naringenin, together with favorable selectivity towards other flavonoid analogues. Additionally, the CMIPs captured the template molecules through π-π* interaction and hydrogen bonding, as verified by FT-IR and XPS. Furthermore, they had good performance when employed to enrich naringenin in grapefruit peels extract compared with the common adsorbent materials including AB-8, D101, cationic exchange resin, and active carbon. This research highlights the potential of CMIPs composite materials as a promising alternative adsorbent for naringenin extraction from grapefruit peel. Chemistry ; Naringenin ; Citrus paradisi ; Adsorption ; Organic chemistry ; Flavonoid ; Rutaceae ; Botany Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Analytical chemistry methods development
Authors: R. Foulady-Dehaghi | Sh. Sohrabnezhad | Mahvash Hadavi
Source: Scientific Reports (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

A new biocompatible COF-MCM nanoporous hybrid DDS for pH-controlled delivery of curcumin A novel polyimide-bridge covalent organic framework-based (PI-COF) hybrid was synthesized through simple green chemistry between PI-COF and MCM-NH<sub>2</sub> monomers as a pH-sensitive anticancer curcumin (C) delivery system. The synthesized nanohybrid was crystalline in nature with an improved surface area and pore volume compared to the base COF, certified by powder X-ray diffraction spectroscopy and Brunauer-Emmett-Teller technique. Kinetically controlled and sustained curcumin release profiles were investigated using the as-prepared curcumin-loaded drug delivery systems (C@DDSs) in neutral and acidic pH media. C-loaded hybrid nanostructure prepared via the solvent-free drug loading process displayed a high entrapment efficiency (35.96%) and improved release in the acidic environment specific to cancer cells (pH = 4.5: 36.8%, pH = 7.4: 15.27%). In conclusion, we illustrated the utility of C@DDS as an in vitro drug delivery system in MDA-MB-231 cells. C@DDSs represented the time-dependent release of curcumin followed by cell death. Therefore, the reported PI-COF/MCM-NH2 system can be considered a new biocompatible carrier in COF research as a sensitive drug delivery system. Nanoporous ; Biocompatible material ; Curcumin ; Covalent organic framework ; Chemistry ; Nanotechnology ; Materials science ; Covalent bond ; Biomedical engineering ; Medicine ; Organic chemistry ; Biochemistry Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Oriol Salvadó | Jorge Pérez‐Ruíz | Alba Mesas | M. Mar Díaz‐Requejo | Pedro J. Pérez | Elena Fernández
Source: Organic Letters (article, 2024-09-02)
Field: Chemistry — Organic Chemistry

Rare Gold-Catalyzed 4-<i>exo</i>-<i>dig</i> Cyclization for Ring Expansion of Propargylic Aziridines toward Stereoselective (<i>Z</i>)-Alkylidene Azetidines, via Diborylalkyl Homopropargyl Amines We report an uncommon 4-<i>exo</i>-<i>dig</i> cyclization of <i>N</i>-tosyl homopropargyl amines, catalyzed by [AuCl(PEt<sub>3</sub>)]/AgOTf, to prepare stereoselective (<i>Z</i>)-2-alkylidene-1-tosylazetidine compounds. The reaction outcome contrasts with the gold-catalyzed cyclization of <i>N</i>-tosyl homopropargyl amines containing a methyl group at the propargylic position that provides substituted 2,3-dihydropyrroles via a 5-<i>endo</i>-<i>dig</i> mechanism. The access to <i>N</i>-tosyl homopropargyl amines is possible by the regioselective nucleophilic attack of α-diboryl alkylidene lithium salts to propargylic aziridines. Stereoselectivity ; Chemistry ; Dig ; Ring (chemistry) ; Catalysis ; Combinatorial chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Computer science ; World Wide Web Catalytic Alkyne Reactions ; Synthetic Organic Chemistry Methods ; Catalytic C–H Functionalization Methods
Authors: Omar Atiq | Eleonora Ricci | Marco Giacinti Baschetti | María Grazia De Angelis
Source: The Journal of Physical Chemistry B (article, 2024-03-07)
Field: Materials Science — Polymers and Plastics

Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains The modeling of the barrier properties of semicrystalline polymers has gained interest following the possible application of such materials as protective liners for the safe supply of pressurized hydrogen. The mass transport in such systems is intimately related to the complex intercalation between the crystal and amorphous phases, which was approached in this work through an all-atom representation of high-density polyethylene structures with a tailored fraction of amorphous-crystalline connections (tie-chains). Simulations of the polymer pressure-volume-temperature data and hydrogen sorption were performed by means of molecular dynamics and the Widom test particle insertion method. The discretization of the simulation domains of the semicrystalline structures allowed us to obtain profiles of density, degree of order, and gas solubility. The results indicated that the gas sorption in the crystalline regions is negligible and that the confinement of the amorphous phase between crystals induces a significant increase in density and a drop in the sorption capacity, even in the absence of tie-chains. Adding ties between the crystal and the amorphous phase results in further densification, an increase of the lamella tilt angle, and a decrease in the degree of crystallinity and hydrogen sorption coefficient, in agreement with several literature references. Crystallinity ; Amorphous solid ; Sorption ; Materials science ; Polymer ; Volume fraction ; Crystal (programming language) ; Polyethylene ; Polymer chemistry ; Chemical engineering ; Chemical physics ; Crystallography ; Physical chemistry ; Composite material ; Chemistry ; Adsorption Polymer crystallization and properties ; Polymer Foaming and Composites ; Polymer Nanocomposites and Properties
Authors: Iuliana Mihaela Deleanu | Cristina Busuioc | Mariana Deleanu | Anicuţa Stoica‐Guzun | Mădălina Rotaru | V. Alexander Stefan | Gabriela Isopencu
Source: International Journal of Molecular Sciences (article, 2024-11-30)
Field: Materials Science — Biomaterials

Antimicrobial Carboxymethyl Cellulose-Bacterial Cellulose Composites Loaded with Green Synthesized ZnO and Ag Nanoparticles for Food Packaging Bacterial cellulose (BC) has earned a well-defined place among biopolymers due to its unique physicochemical properties. Unfortunately, native BC lacks antimicrobial and antioxidant properties. To address this limitation, many BC-based nanocomposites with antimicrobial properties have been developed, primarily for applications in the biomedical field, but also for use in food packaging. Many nanoparticles can be incorporated into BC membranes, often in combination with other bioactive molecules. Among the available methods for nanoparticle synthesis, green synthesis has emerged as promising, as it avoids the use of hazardous chemicals. The aim of this paper is to develop and characterize antimicrobial composite materials fabricated using carboxymethyl cellulose (CMC) and bacterial cellulose fibrils loaded with zinc oxide and silver nanoparticles (NPs) obtained using turmeric extract by green synthesis. NP-loaded CMC-BC composites were characterized using scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDX), attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, Grazing incidence X-ray diffraction (GI-XRD), and thermal analysis (TA). The antibacterial potential of such composites was tested against <i>Escherichia coli (E. coli)</i>, <i>Bacillus subtilis (B. subtilis)</i>, and <i>Candida albicans (C. albicans)</i>. Carboxymethyl cellulose ; Cellulose ; Food packaging ; Antimicrobial ; Bacterial cellulose ; Materials science ; Nanoparticle ; Composite material ; Chemistry ; Food science ; Organic chemistry ; Nanotechnology Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Advanced Cellulose Research Studies