jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Antonio J. Chacón-García | Sara Rojas | Erik Svensson Grape | Fabrice Salles | Tom Willhammar | A. Ken Inge | Yolanda Pérez | Patricia Horcajada
Source: Scientific Reports (article, 2024-04-03)
Field: Chemistry — Inorganic Chemistry

SU-101 for the removal of pharmaceutical active compounds by the combination of adsorption/photocatalytic processes Pharmaceutical active compounds (PhACs) are some of the most recalcitrant water pollutants causing undesired environmental and human effects. In absence of adapted decontamination technologies, there is an urgent need to develop efficient and sustainable alternatives for water remediation. Metal-organic frameworks (MOFs) have recently emerged as promising candidates for adsorbing contaminants as well as providing photoactive sites, as they possess exceptional porosity and chemical versatility. To date, the reported studies using MOFs in water remediation have been mainly focused on the removal of a single type of PhACs and rarely on the combined elimination of PhACs mixtures. Herein, the eco-friendly bismuth-based MOF, SU-101, has been originally proposed as an efficient adsorbent-photocatalyst for the elimination of a mixture of three challenging persistent PhACs, frequently detected in wastewater and surface water in ng L<sup>-1</sup> to mg·L<sup>-1</sup> concentrations: the antibiotic sulfamethazine (SMT), the anti-inflammatory diclofenac (DCF), and the antihypertensive atenolol (At). Adsorption experiments of the mixture revealed that SU-101 exhibited a great adsorption capacity towards At, resulting in an almost complete removal (94.1 ± 0.8% for combined adsorption) in only 5 h. Also, SU-101 demonstrated a remarkable photocatalytic activity under visible light to simultaneously degrade DCF and SMT (99.6 ± 0.4% and 89.2 ± 1.4%, respectively). In addition, MOF-contaminant interactions, the photocatalytic mechanism and degradation pathways were investigated, also assessing the toxicity of the resulting degradation products. Even further, recycling and regeneration studies were performed, demonstrating its efficient reuse for 4 consecutive cycles without further treatment, and its subsequent successful regeneration by simply washing the material with a NaCl solution. Adsorption ; Photocatalysis ; Human decontamination ; Environmental remediation ; Chemistry ; Wastewater ; Pollutant ; Degradation (telecommunications) ; Environmental chemistry ; Contamination ; Waste management ; Environmental science ; Organic chemistry ; Catalysis ; Environmental engineering ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Zeshan Ali Sandhu | Kainat Imtiaz | Muhammad Asam Raza | Adnan Ashraf | Areej Tubassum | Sajawal Khan | Umme Farwa | Ali Haider Bhalli | Abdullah G. Al‐Sehemi
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Beyond graphene: exploring the potential of MXene anodes for enhanced lithium–sulfur battery performance The high theoretical energy density of Li-S batteries makes them a viable option for energy storage systems in the near future. Considering the challenges associated with sulfur's dielectric properties and the synthesis of soluble polysulfides during Li-S battery cycling, the exceptional ability of MXene materials to overcome these challenges has led to a recent surge in the usage of these materials as anodes in Li-S batteries. The methods for enhancing anode performance in Li-S batteries <i>via</i> the use of MXene interfaces are thoroughly investigated in this study. This study covers a wide range of techniques such as surface functionalization, heteroatom doping, and composite structure design for enhancing MXene interfaces. Examining challenges and potential downsides of MXene-based anodes offers a thorough overview of the current state of the field. This review encompasses recent findings and provides a thorough analysis of advantages and disadvantages of adding MXene interfaces to improve anode performance to assist researchers and practitioners working in this field. This review contributes significantly to ongoing efforts for the development of reliable and effective energy storage solutions for the future. Graphene ; Lithium–sulfur battery ; Anode ; Battery (electricity) ; Lithium (medication) ; Materials science ; Sulfur ; Nanotechnology ; Chemical engineering ; Chemistry ; Metallurgy ; Electrode ; Engineering ; Physics ; Physical chemistry ; Psychology MXene and MAX Phase Materials ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Yaohui Xu | Yang Zhou | Yuting Li | Maziar Ashuri | Zhao Ding
Source: Molecules (review, 2024-12-06)
Field: Materials Science — Materials Chemistry

Engineering LiBH4-Based Materials for Advanced Hydrogen Storage: A Critical Review of Catalysis, Nanoconfinement, and Composite Design Lithium borohydride (LiBH<sub>4</sub>) has emerged as a promising hydrogen storage material due to its exceptional theoretical hydrogen capacity (18.5 wt.%). However, its practical application is hindered by high dehydrogenation temperature (>400 °C), sluggish kinetics, and limited reversibility due to stable intermediate formation. This review critically analyzes recent advances in LiBH<sub>4</sub> modification through three primary strategies: catalytic enhancement, nanostructure engineering, and reactive composite design. Advanced carbon architectures and metal oxide catalysts demonstrate significant improvements in reaction kinetics and cycling stability through interface engineering and electronic modification. Sophisticated nanostructuring approaches, including mechanochemical processing and infiltration techniques, enable precise control over material architecture and phase distribution, effectively modifying thermodynamic and kinetic properties. The development of reactive hydride composites, particularly LiBH<sub>4</sub>-MgH<sub>2</sub> systems, provides promising pathways for thermodynamic destabilization while maintaining high capacity. Despite these advances, challenges persist in maintaining engineered structures and suppressing intermediate phases during cycling. Future developments require integrated approaches combining multiple modification strategies while addressing practical implementation requirements. Hydrogen storage ; Composite number ; Materials science ; Catalysis ; Hydrogen ; Nanotechnology ; Chemical engineering ; Chemistry ; Engineering ; Composite material ; Organic chemistry Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Hybrid Renewable Energy Systems
Authors: Nasrin Khaje | Fatemeh Salehan | Davoud Shakiba | Aida Mohammadiun Shabestari | Seyedeh Shahed Shoarishoar
Source: Asian Pacific Journal of Cancer Biology (article, 2024-10-05)
Field: Materials Science — Biomaterials

In vitro Assessment of Paclitaxel-loaded Niosome Nanoparticles and Their Cytotoxic Effects on the Ovarian Cancer Cell Line A2780CP Background: One of the major concerns in contemporary medical science is the issue of cancer, with ovarian cancer being a significant contributor to cancer-related deaths. A key challenge in treating ovarian cancer is its initial responsiveness followed by resistance to paclitaxel therapy. However, recent advances in nanotechnology, particularly drug delivery systems like niosomes, offer promising solutions. Methods: Researchers fabricated nanoparticles via the ether injection approach and analyzed them for particle dimensions, surface charge, and medication release characteristics. Subsequently, they employed A2780CP ovarian cancer cell lines to evaluate the impact of nanodrug using an MTT assay. Results: The average particle size was reported at 190.3 ± 20.6 nm, with a zeta potential of -18.9 ± 2.7 mV. Notably, high encapsulation proficiency (87.6 ± 32%) verified the successfulness of the applied technique. Moreover, the cytotoxicity assessment demonstrated enhanced efficacy of nanodrug over free carboplatin when targeting A2780CP cell lines (P &lt; 0.05). Conclusion: these findings suggest that pegylated liposomal nanocarriers could be effective carriers for delivering paclitaxel to A2780CP ovarian cancer cell lines. Paclitaxel ; Niosome ; Cytotoxic T cell ; In vitro ; Ovarian cancer ; Cell culture ; Cancer research ; Chemistry ; Cytotoxicity ; Pharmacology ; Cancer ; Medicine ; Internal medicine ; Biology ; Biochemistry ; Membrane ; Vesicle Nanoparticle-Based Drug Delivery
Authors: Nan Zhang | Jianqiang Wang
Source: Small Structures (article, 2024-03-15)
Field: Materials Science — Surfaces, Coatings and Films

Deciphering the Local Environment of Electrocatalytic Metal Sites with X‐ray Absorption Fine Structure Electrocatalysis plays a pivotal role in energy conversion and holds significant promise for the development of new energy sources. Understanding the intricate atomic‐level interplay between active sites and electrocatalytic activity is essential for comprehending catalytic behavior and advancing high‐performance catalysts. In this review, an overview of the recent advances in X‐ray absorption fine structure (XAFS) is provided for deciphering the local environment of electrocatalytic metal sites. The application of XAFS in disclosing the electronic interaction and coordination environment of metal sites is summarized, offering insights into the correlation between ligand arrangement and catalytic activity. Special attention is given to advanced XAFS techniques for exploring active species, including determining the actual active sites, monitoring the local structure transformation, and deciphering metal sites–catalysis relationship. The limitations of traditional XAFS have naturally prompted the development of high‐spatiotemporal‐resolution and high‐energy‐resolution techniques as well as in‐situ/ operando methods to better understand the entire catalytic process. This review is anticipated to provide a comprehensive understanding of the capabilities of XAFS in exploring the fine structure of electrocatalysts, with implications for the design of advanced catalytic materials. Metal ; Absorption (acoustics) ; X-ray absorption fine structure ; Materials science ; X-ray ; Environmental science ; Chemistry ; Optics ; Metallurgy ; Physics ; Composite material ; Astronomy ; Spectroscopy Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Fuyan Zhang | Miaomiao Ma | Shuang Li | Yuting Zhou | Jian Zeng | Meiqi Huang | Qi Sun | Tao Le
Source: Molecules (article, 2024-10-14)
Field: Chemistry — Inorganic Chemistry

Development of Recoverable Magnetic Bimetallic ZIF-67 (Co/Cu) Adsorbent and Its Enhanced Selective Adsorption of Organic Dyes in Wastewater In the critical domain of wastewater treatment, the development of cost-effective, durable, and recyclable adsorbents with high adsorption capacities remains a significant challenge. This study introduces a novel magnetic bimetallic Metal-Organic Framework (MOF) adsorbent, MZIF-67-Co/Cu, doped with copper ions. The MZIF-67-Co/Cu adsorbent was successfully synthesized and structurally characterized, demonstrating remarkable selectivity for removing methyl orange (MO) from water. This high selectivity is attributed to the adsorbent's high porosity and Lewis base properties at the coordinating metal ion center. The incorporation of Cu ions significantly enhances the porous architecture and increases the number of metal adsorption sites, leading to an impressive maximum MO adsorption capacity of 39.02 mg/g under optimized conditions (0.5 g/L adsorbent concentration, pH 3.0, 250 rpm agitation speed, adsorption time > 10 min). The adsorption kinetics closely follow the pseudo-second-order model, and the isotherm data fit well with the Langmuir model. The primary adsorption mechanisms involve electrostatic attraction and mesoporous interaction. This study highlights MZIF-67-Co/Cu as a highly efficient adsorbent with magnetic recovery capabilities, positioning it as a promising candidate for addressing critical issues in wastewater treatment. Adsorption ; Bimetallic strip ; Wastewater ; Metal-organic framework ; Chemistry ; Environmental chemistry ; Selective adsorption ; Chemical engineering ; Environmental science ; Organic chemistry ; Environmental engineering ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Industrial Gas Emission Control
Authors: Arnab Jana | Sam Shepherd | Yair Litman | David M. Wilkins
Source: Journal of Chemical Information and Modeling (article, 2024-05-28)
Field: Materials Science — Materials Chemistry

Learning Electronic Polarizations in Aqueous Systems The polarization of periodically repeating systems is a discontinuous function of the atomic positions, a fact which seems at first to stymie attempts at their statistical learning. Two approaches to build models for bulk polarizations are compared: one in which a simple point charge model is used to preprocess the raw polarization to give a learning target that is a smooth function of atomic positions and the total polarization is learned as a sum of atom-centered dipoles and one in which instead the average position of Wannier centers around atoms is predicted. For a range of bulk aqueous systems, both of these methods perform perform comparatively well, with the former being slightly better but often requiring an extra effort to find a suitable point charge model. As a challenging test, we also analyze the performance of the models at the air-water interface. In this case, while the Wannier center approach delivers accurate predictions without further modifications, the preprocessing method requires augmentation with information from isolated water molecules to reach similar accuracy. Finally, we present a simple protocol to preprocess the polarizations in a data-driven way using a small number of derivatives calculated at a much lower level of theory, thus overcoming the need to find point charge models without appreciably increasing the computation cost. We believe that the training strategies presented here help the construction of accurate polarization models required for the study of the dielectric properties of realistic complex bulk systems and interfaces with ab initio accuracy. Wannier function ; Polarization (electrochemistry) ; Computer science ; Dipole ; Computation ; Ab initio ; Point particle ; Dielectric ; Algorithm ; Statistical physics ; Computational physics ; Physics ; Chemistry ; Quantum mechanics ; Physical chemistry Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Metabolomics and Mass Spectrometry Studies
Authors: Philip M. Keil | Sophia Ezendu | Annika Schulz | Malte Kubisz | Tibor Szilvási | Terrance J. Hadlington
Source: Journal of the American Chemical Society (article, 2024-08-06)
Field: Chemistry — Organic Chemistry

Thermodynamic Modulation of Dihydrogen Activation Through Rational Ligand Design in Ge<sup>II</sup>–Ni<sup>0</sup> Complexes A family of chelating aryl-functionalized germylene ligands has been developed and employed in the synthesis of their corresponding 16-electron Ni<sup>0</sup> complexes (<sup>PhiP</sup>DippGeAr·Ni·IPr; <sup>PhiP</sup>Dipp = {[Ph<sub>2</sub>PCH<sub>2</sub>Si(<sup>i</sup>Pr)<sub>2</sub>](Dipp)N}<sup>-</sup>; IPr = [{(H)CN(Dipp)}<sub>2</sub>C:]; Dipp = 2,6-<sup>i</sup>Pr<sub>2</sub>C<sub>6</sub>H<sub>3</sub>). These complexes demonstrate the ability to cooperatively and reversibly activate dihydrogen at the germylene-nickel interface under mild conditions (1.5 atm H<sub>2</sub>, 298 K). We show that the thermodynamics of the dihydrogen activation process can be modulated by tuning the electronic nature of the germylene ligands, with an increase in the electron-withdrawing character displaying more exergonic Δ<i>G</i><sub>298</sub> values, as ascertained through NMR spectroscopic Van't Hoff analyses for all systems. This is also shown to correlate with experimental <sup>31</sup>P NMR and UV/vis absorption data as well as with computationally derived parameters such as Ge-Ni bond order and Ni/Ge NPA charge, giving a thorough understanding of the modulating effect of ligand design on this reversible, cooperative bond activation reaction. Finally, the utility of this modulation was demonstrated in the catalytic dehydrocoupling of phenylsilane, whereby systems that disfavor dihydrogen activation are more efficient catalysts, aligning with H<sub>2</sub>-elimination being the rate-limiting step. A density functional theory analysis supports cooperative activation of the Si-H moiety in PhSiH<sub>3</sub>. Chemistry ; Ligand (biochemistry) ; Modulation (music) ; Inorganic chemistry ; Stereochemistry ; Crystallography ; Receptor Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Katarzyna Świderek | Sergio Martı́ | Kemel Arafet | Vicent Moliner
Source: Faraday Discussions (article, 2024-01-01)
Field: Materials Science — Biomaterials

Computational study of the mechanism of a polyurethane esterase A (PueA) from <i>Pseudomonas chlororaphis</i> The effective management of plastic waste has become a global imperative, given our reliance on a linear model in which plastics are manufactured, used once, and then discarded. This has led to the pervasive accumulation of plastic debris in landfills and environmental contamination. Recognizing this issue, numerous initiatives are underway to address the environmental repercussions associated with plastic disposal. In this study, we investigate the possible molecular mechanism of polyurethane esterase A (PueA), which has been previously identified as responsible for the degradation of a polyester polyurethane (PU) sample in <i>Pseudomonas chlororaphis</i>, as an effort to develop enzymatic biodegradation solutions. After generating the unsolved 3D structure of the protein by AlphaFold2 from its known genome, the enzymatic hydrolysis of the same model PU compound previously used in experiments has been explored employing QM/MM molecular dynamics simulations. This required a preliminary analysis of the 3D structure of the apo-enzyme, identifying the putative active site, and the search for the optimal protein-substrate binding site. Finally, the resulting free energy landscape indicates that wild-type PueA can degrade PU chains, although with low-level activity. The reaction takes place by a characteristic four-step path of the serine hydrolases, involving an acylation followed by a diacylation step. Energetics and structural analysis of the evolution of the active site along the reaction suggests that PueA can be considered a promising protein scaffold for further development to achieve efficient biodegradation of PU. Pseudomonas chlororaphis ; Mechanism (biology) ; Polyurethane ; Chemistry ; Esterase ; Pseudomonas ; Biochemistry ; Organic chemistry ; Physics ; Enzyme ; Biology ; Genetics ; Bacteria biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Microbial bioremediation and biosurfactants
Authors: Abdalla Alghfeli | Timothy S. Fisher
Source: Scientific Reports (article, 2024-02-13)
Field: Materials Science — Materials Chemistry

Sequential Bayesian-optimized graphene synthesis by direct solar-thermal chemical vapor deposition This work reports the use of a high-flux solar simulator that mimics the solar spectrum and a cold-wall CVD reactor to demonstrate the feasibility of utilizing a renewable energy resource in synthesizing graphene under various conditions. A parametric study of process parameters was conducted using a probabilistic approach. Gaussian process regression serves as a surrogate to establish a prior for Bayesian optimization, and an information acquisition function is employed to identify conditions that yield high-quality products. Backscattered electron images and Raman mapping were used to assess the effects of growth conditions on graphene characteristic sizes, film quality, and uniformity. We report the synthesis of high-quality single-layer graphene (SLG) and AB-stacked bilayer graphene films in a one-step, short-time process with [Formula: see text] ratios of 0.21 and 0.14, respectively. Electron diffraction analysis shows peak intensities that resemble SLG and AB-bilayer graphene with up to 5 and 20 [Formula: see text]m grain sizes, respectively. The optical transmissivities of SLG and AB-bilayer graphene fall between 0.959-0.977 and 0.929-0.953, whereas the sheet resistances measured by a 4-point probe with 1 mm spacing are 15.5 ± 4.6 and 3.4 ± 1.5 k[Formula: see text]/sq, respectively. Further scale-up of the optimized graphene growth area was achieved by flattening the insolation profile, leading to spatial uniformity up to 13 mm in radius. Direct solar capture for CVD synthesis enable a practical and sustainable option for synthesizing graphene films applicable for photonic and electronic applications. Graphene ; Materials science ; Bilayer graphene ; Chemical vapor deposition ; Raman spectroscopy ; Nanotechnology ; Optics ; Physics Graphene research and applications ; Radiation Effects in Electronics ; Stochastic Gradient Optimization Techniques
Authors: Tsukuru Masuda
Source: Polymer Journal (article, 2024-03-26)
Field: Chemistry — Organic Chemistry

Design of functional soft interfaces with precise control of the polymer architecture Abstract Soft interfaces formed by polymer materials are important interfaces for biological systems (biointerfaces), and controlling their chemical and physical structures at the nanoscale plays an important role in understanding the mechanism and development of interface functionalities. Controlled radical polymerization (CRP) is highly suited for designing biointerfaces composed of polymer chains because it enables the formation of well-defined polymer brushes, block copolymers, and comb-type copolymers. This focus review describes the design of functional soft interfaces based on investigations of the structure-property relationships of CRPs. In particular, polymer brush surfaces showing autonomous property changes, 2D/3D transformations of lipid bilayers, and molecular interactions in bactericidal cationic polymer brushes are depicted. Architecture ; Polymer ; Materials science ; Polymer science ; Polymer chemistry ; Computer science ; Computer architecture ; Composite material ; Art Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Innovative Microfluidic and Catalytic Techniques Innovation