jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: R. M. Mironenko | Dmitry B. Eremin | Valentine P. Ananikov
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The phenomenon of “dead” metal in heterogeneous catalysis: opportunities for increasing the efficiency of carbon-supported metal catalysts This review addresses the largely overlooked yet critical issue of "dead" metal in heterogeneous metal catalysts. "Dead" metal refers to the fraction of metal in a catalyst that remains inaccessible to reactants, significantly reducing the overall catalyst performance. As a representative example considered in detail here, this challenge is particularly relevant for carbon-supported metal catalysts, extensively employed in research and industrial settings. We explore key factors contributing to the formation of "dead" metal, including the morphology of the support, metal atom intercalation within the support layers, encapsulation of metal nanoparticles, interference by organic molecules during catalyst preparation, and dynamic behavior under microwave irradiation. Notably, the review outlines a series of strategic approaches to mitigate the occurrence of "dead" metal during catalyst preparation, thus boosting the catalyst efficiency. The knowledge gathered is important for enhancing the preparation of catalysts, especially those containing precious metals. Beyond the practical implications for catalyst design, this study introduces a novel perspective for understanding and optimizing the catalyst performance. The insights are expected to broadly impact different scientific disciplines, empowered with heterogeneous catalysis and driving innovation in energy, environmental science, and materials chemistry, among others. Exploring the "dead" metal phenomenon and potential mitigation strategies brings the field closer to the ultimate goal of high-efficiency, low-cost catalysis. Catalysis ; Heterogeneous catalysis ; Nanotechnology ; Materials science ; Metal ; Precious metal ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Taketomo Isazawa | Jacqueline M. Cole
Source: Scientific Data (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Automated Construction of a Photocatalysis Dataset for Water-Splitting Applications We present an automatically generated dataset of 15,755 records that were extracted from 47,357 papers. These records contain water-splitting activity in the presence of certain photocatalysts, along with additional information about the chemical reaction conditions under which this activity was recorded. These conditions include any co-catalysts and additives that were present during water splitting, the length of time for which the photocatalytic experiment was conducted, and the type of light source used, including its wavelength. Despite the text extraction of such a wide range of chemical reaction attributes, the dataset afforded good precision (71.2%) and recall (36.3%). These figures-of-merit were calculated based on a random sample of open-access papers from the corpus. Mining such a complex set of attributes required the development of novel techniques in knowledge extraction and interdependency resolution, leveraging inter- and intra-sentence relations, which are also described in this paper. We present a new version (version 2.2) of the chemistry-aware text-mining toolkit ChemDataExtractor, in which these new techniques are included. Computer science ; Set (abstract data type) ; Photocatalysis ; Interdependence ; Extraction (chemistry) ; Resolution (logic) ; Sentence ; Information extraction ; Precision and recall ; Water splitting ; Data mining ; Information retrieval ; Catalysis ; Chemistry ; Artificial intelligence Machine Learning in Materials Science ; Data Quality and Management ; Topic Modeling
Authors: Wenjing Nie | Qiongqiong Wan | Jian Sun | Moran Chen | Ming Gao | Suming Chen
Source: Nature Communications (article, 2023-10-21)
Field: Chemistry — Spectroscopy

Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery Abstract The discovery of highly enantioselective catalysts and elucidating their generality face great challenges due to the complex multidimensional chemical space of asymmetric catalysis and inefficient screening methods. Here, we develop a general strategy for ultra-high-throughput mapping of the chemical space of asymmetric catalysis by escaping the time-consuming chiral chromatography separation. The ultrafast ( ~ 1000 reactions/day) and accurate (median error &lt; ±1%) analysis of enantiomeric excess are achieved through the ion mobility-mass spectrometry combines with the diastereoisomerization strategy. A workflow for accelerated asymmetric reaction screening is established and verified by mapping the large-scale chemical space of more than 1600 reactions of α-asymmetric alkylation of aldehyde with organocatalysis and photocatalysis. Importantly, a class of high-enantioselectivity primary amine organocatalysts of 1,2-diphenylethane-1,2-diamine-based sulfonamides is discovered by the accelerated screening, and the mechanism for high-selectivity is demonstrated by computational chemistry. This study provides a practical and robust solution for large-scale screening and discovery of asymmetric reactions. Enantioselective synthesis ; Chemical space ; Catalysis ; Combinatorial chemistry ; Organocatalysis ; Chemistry ; Drug discovery ; Organic chemistry Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Chemical Synthesis and Analysis
Authors: Patricio J. Espinoza‐Montero | Marjorie Montero-Jiménez | Stalin Rojas-Quishpe | Christian D. Alcívar-León | Jorge Heredia‐Moya | Alfredo Rosero-Chanalata | Carlos Orbea-Hinojosa | José Luis Piñeiros
Source: Nanomaterials (review, 2023-02-01)
Field: Materials Science — Biomaterials

Nude and Modified Electrospun Nanofibers, Application to Air Purification Air transports several pollutants, including particulate matter (PM), which can produce cardiovascular and respiratory diseases. Thus, it is a challenge to control pollutant emissions before releasing them to the environment. Until now, filtration has been the most efficient processes for removing PM. Therefore, the electrospinning procedure has been applied to obtain membranes with a high filtration efficiency and low pressure drop. This review addressed the synthesis of polymers that are used for fabricating high-performance membranes by electrospinning to remove air pollutants. Then, the most influential parameters to produce electrospun membranes are indicated. The main results show that electrospun membranes are an excellent alternative to having air filters due to the versatility of the process, the capacity for controlling the fiber diameter, porosity, high filtration efficiency and low-pressure drop. Electrospinning ; Membrane ; Filtration (mathematics) ; Pressure drop ; Nanofiber ; Materials science ; Porosity ; Pollutant ; Air filtration ; Chemical engineering ; Air filter ; Particulates ; Drop (telecommunication) ; Polymer ; Composite material ; Waste management ; Process engineering ; Chemistry ; Engineering ; Mechanical engineering ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Electrohydrodynamics and Fluid Dynamics
Authors: Muhammad Arshad | Shafia Arshad | Muhammad K. Majeed | Johannes Frueh | Chun Chang | Ibtsam Bilal | Shah Iram Niaz | Muhammad Shahzeb Khan | Muhammad Adeel Tariq | Muhammad Yasir Mehboob
Source: ACS Omega (article, 2023-03-15)
Field: Materials Science — Materials Chemistry

Transition Metal-Decorated Mg<sub>12</sub>O<sub>12</sub> Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug Drug carriers have been designed and investigated remarkably due to their effective use in the modern medication process. In this study, the decoration of the Mg<sub>12</sub>O<sub>12</sub> nanocluster has been done with transition metals (Ni and Zn) for effective adsorption of metformin (anticancer drug). Decoration of Ni and Zn on a nanocluster allows two geometries, and similarly, the adsorption of metformin also provides two geometries. Density functional theory and time-dependent density functional theory have been employed at the B3LYP with 6-311G(d,p) level. The decoration of Ni and Zn offers good attachment and detachment of the drug, which is observed from their good adsorption energy values. Further, the reduction in the energy band gap is noted in the metformin-adsorbed nanocluster, which allows high charge transfer from a lower energy level to a high energy level. The drug carrier systems show an efficient working mechanism in a water solvent with the visible-light absorption range. Natural bonding orbital and dipole moment values suggested that the adsorption of the metformin causes charge separation in these systems. Moreover, low values of chemical softness with a high electrophilic index recommended that these systems are naturally stable with the least reactivity. Thus, we offer novel kinds of Ni- and Zn-decorated Mg<sub>12</sub>O<sub>12</sub> nanoclusters as efficient carriers for metformin and also recommend them to experimentalists for the future development of drug carriers. Nanoclusters ; Density functional theory ; Adsorption ; Materials science ; Chemistry ; Computational chemistry ; Chemical physics ; Nanotechnology ; Physical chemistry Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions ; Carbon and Quantum Dots Applications
Authors: Chien-Yi Wang | Huai‐En Chang | Chengyu Wang | Tomoyuki Kurioka | Chun‐Yi Chen | Tso‐Fu Mark Chang | Masato Sone | Yung‐Jung Hsu
Source: Nanoscale Advances (article, 2023-11-16)
Field: Chemistry — Inorganic Chemistry

Manipulation of interfacial charge dynamics for metal–organic frameworks toward advanced photocatalytic applications Compared to other known materials, metal-organic frameworks (MOFs) have the highest surface area and the lowest densities; as a result, MOFs are advantageous in numerous technological applications, especially in the area of photocatalysis. Photocatalysis shows tantalizing potential to fulfill global energy demands, reduce greenhouse effects, and resolve environmental contamination problems. To exploit highly active photocatalysts, it is important to determine the fate of photoexcited charge carriers and identify the most decisive charge transfer pathway. Methods to modulate charge dynamics and manipulate carrier behaviors may pave a new avenue for the intelligent design of MOF-based photocatalysts for widespread applications. By summarizing the recent developments in the modulation of interfacial charge dynamics for MOF-based photocatalysts, this minireview can deliver inspiring insights to help researchers harness the merits of MOFs and create versatile photocatalytic systems. Photocatalysis ; Nanotechnology ; Charge (physics) ; Metal-organic framework ; Materials science ; Dynamics (music) ; Chemistry ; Physics ; Catalysis ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Risnita Vicky Listyarini | Jakob Gamper | Thomas S. Hofer
Source: The Journal of Physical Chemistry B (article, 2023-10-19)
Field: Chemistry — Inorganic Chemistry

Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study Metal-organic frameworks (MOFs) have attracted increasing attention due to their high porosity for exceptional gas storage applications. MOF-5 belongs to the family of isoreticular MOFs (IRMOFs) and consists of Zn<sub>4</sub>O<sup>6+</sup> clusters linked by 1,4-benzenedicarboxylate. Due to the large number of atoms in the unit cell, molecular dynamics simulation based on density functional theory has proved to be too demanding, while force field models are often inadequate to model complex host-guest interactions. To overcome this limitation, an alternative semi-empirical approach using a set of approximations and extensive parametrization of interactions called density functional tight binding (DFTB) was applied in this work to study CO<sub>2</sub> in the MOF-5 host. Calculations of pristine MOF-5 yield very good agreement with experimental data in terms of X-ray diffraction patterns as well as mechanical properties, such as the negative thermal expansion coefficient and the bulk modulus. In addition, different loadings of CO<sub>2</sub> were introduced, and the associated self-diffusion coefficients and activation energies were investigated. The results show very good agreement with those of other experimental and theoretical investigations. This study provides detailed insights into the capability of semi-empirical DFTB-based molecular dynamics simulations of these challenging guest@host systems. Based on the comparison of the guest-guest pair distributions observed inside the MOF host and the corresponding gas-phase reference, a liquid-like structure of CO<sub>2</sub> can be deduced upon storage in the host material. Molecular dynamics ; Metal-organic framework ; Diffusion ; Parametrization (atmospheric modeling) ; Chemical physics ; Density functional theory ; Materials science ; Porosity ; Yield (engineering) ; Bulk modulus ; Force field (fiction) ; Chemistry ; Thermodynamics ; Computational chemistry ; Physical chemistry ; Adsorption ; Physics Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Thermal Expansion and Ionic Conductivity
Authors: Wanhui Zhao | Valerie J. Pinfield | Huizhi Wang | Jin Xuan | Zhiqiang Niu
Source: Energy Conversion and Management (article, 2023-02-11)
Field: Materials Science — Materials Chemistry

An open source framework for advanced Multi-physics and multiscale modelling of solid oxide fuel cells Solid oxide fuel cells are high-efficiency renewable energy devices and considered one of the most promising net-zero carbon energy technologies. Numerical modelling is a powerful tool for the virtual design and optimisation of the next-generation solid oxide fuel cells but needs to tackle issues for incorporating the multi-scale character of the cell and further improving the accuracy and computational efficiency. While most of solid oxide fuel cell models were developed based on closed source platforms which limit the freedom of customisation in numerical discretization schemes and community participation. Here, an open source multi-physics and multiscale platform for advanced SOFC simulations consisting of both cell- and pore-scale performance models was developed using OpenFOAM. The modelling aspects are elucidated in detail, involving the coupling of various physical equations and the implementation of the pore-scale electrode in the performance model. The entire platform was carefully validated against experimental data and the other numerical models which were implemented in commercial software ANSYS Fluent and based on the lattice Boltzmann method. The cell-scale model is subsequently employed to study the effects of different fuels, i.e., pure hydrogen and different ratios of pre-reformed methane gas under various operating temperatures. It is found that the cell-scale model reasonably predicts the effects of these parameters on the cell performance, aligning well with the Fluent model. This study further identified the size of representative element volume with respect to the current density for the anode via the pore-scale model where the realistic microstructures reconstructed by a Xe plasma focused ion beam–scanning electron microscopy are employed as computational domains. It is found that a volume element size of 1243 voxels is sufficient to yield the representative current density of the whole. All these numerical investigations show that OpenFOAM is a potential multi-physics and multi-scale computational platform that is capable of accurately predicting both cell-scale and pore-scale performance and spatial information of solid oxide fuel cells. The developed models are also made public in GitHub to inspire community to further develop around it. Solid oxide fuel cell ; Discretization ; Fluent ; Lattice Boltzmann methods ; Supercomputer ; Computer science ; Multiscale modeling ; Mechanical engineering ; Anode ; Computational science ; Simulation ; Process engineering ; Nuclear engineering ; Materials science ; Computer simulation ; Engineering ; Mechanics ; Chemistry ; Physics ; Electrode ; Mathematics Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Mingjia Yao | Jialin Ji | Xin Li | Zhenyu Zhu | Jun‐Yi Ge | David J. Singh | Jinyang Xi | Jiong Yang | Wenqing Zhang
Source: Science China Materials (article, 2023-04-11)
Field: Materials Science — Materials Chemistry

MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials Electron mobility ; Materials science ; Semiconductor ; Isotropy ; Mobilities ; Ab initio ; Deformation (meteorology) ; Computational chemistry ; Condensed matter physics ; Chemical physics ; Optoelectronics ; Chemistry ; Physics ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices
Authors: Shumaila Kiran | Hasan B. Albargi | Gulnaz Afzal | Ume Aimun | Muhammad Naveed Anjum | Muhammad Bilal Qadir | Zubair Khaliq | Mohammed Jalalah | Muhammad Irfan | M.M. Abdullah
Source: Applied Water Science (article, 2023-09-08)
Field: Materials Science — Materials Chemistry

Azadirachta indica-assisted green synthesis of magnesium oxide nanoparticles for degradation of Reactive Red 195 dye: a sustainable environmental remedial approach Abstract A variety of industries employ synthetic azo dyes. However, the biosphere is being damaged by the unused/leftover azo dyes, which pose a danger to all living things. Therefore, treating them to shield the environment from the potential harm of azo dyes is crucial. Bio-sorption is a cheap and effective mode for eliminating toxic dyes in the environment. The current work focused on synthesizing magnesium oxide (MgO) nanoparticles using an aqueous leaf extract of neem ( Azadirachta indica ). The XRD and SEM analyses of MgO nanoparticles indicated the crystalline nature of MgO nanoparticles with a cubic structure, and the size was around 90–100 nm. FTIR analysis showed the presence of a stretching frequency peak at 550 cm −1 , confirming the Mg–O bond. The surface analysis revealed the cluster form of the synthesized nanoparticles. The UV–visible absorption peak for MgO nanoparticles was found at 294 nm and band gap of 4.52 eV. In order to eliminate the Reactive Red 195 dye, MgO nanoparticles were used. At pH 4, 40 °C, 0.02% dye concentration, and 0.003 g/L catalyst amount, the highest degree of decolorization (91%) was seen. Decreased total organic carbon (TOC) and the chemical oxygen demand (COD) percent were 84.33% and 81.3%, respectively. The proposed mechanism of target dye degradation was also investigated. MgO NPs were found to be effective in their catalytic behavior toward the degradation of Reactive Red 195 dye up to five cycles with almost no change in their catalytic activity. Catalysis ; Nanoparticle ; Magnesium ; Nuclear chemistry ; Aqueous solution ; Chemistry ; Degradation (telecommunications) ; Green chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Reaction mechanism Nanoparticles: synthesis and applications ; Magnesium Oxide Properties and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Haohong Song | De‐en Jiang
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

First principles insights into stability of defected MXenes in water Two-dimensional transition metal carbides and nitrides, known as MXenes, have demonstrated remarkable performance in electrochemical energy storage and various other applications. Despite their potential, MXenes exhibit instability in aqueous solutions, and the role of defects in their aqueous stability is unclear. In this study, we report on the interfacial chemistry between water and defected Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> MXene at room temperature using first principles molecular dynamics simulations. We investigate how defects such as O vacancy, Ti vacancy, F terminal groups, and Ti-O vacancy pair influence the chemical interaction of water molecules with the basal plane of Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub>. Our results show that water molecules can repair the surface O vacancies, by dissociating to hydroxide and hydronium. On the other hand, F terminal groups cannot effectively block water chemisorption on the surface Ti, while Ti vacancies behave as a spectator species on the surface with respect to interaction with water. Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> with a Ti-O vacancy pair is found to behave like Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> with an O vacancy where a water molecule dissociates and refills the vacancy. These findings enrich our understanding of water interaction with defects on the MXene surfaces. Vacancy defect ; MXenes ; Chemical physics ; Materials science ; Molecule ; Hydronium ; Aqueous solution ; Chemical stability ; Hydroxide ; Crystallography ; Nanotechnology ; Chemistry ; Physical chemistry ; Inorganic chemistry ; Organic chemistry MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Nanomaterials for catalytic reactions
Authors: Fátima García‐Villén | Fernando López Zárraga | César Viseras | Sandra Ruíz | Fouad Al-Hakim | Irene Diez-Aldama | Laura Sáenz del Burgo | Denis Scaini | José Luís Pedraz
Source: International Journal of Bioprinting (article, 2023-01-09)
Field: Materials Science — Biomaterials

Three-dimensional printing as a cutting-edge, versatile and personalizable vascular stent manufacturing procedure: Toward tailor-made medical devices Vascular stents (VS) have revolutionized the treatment of cardiovascular diseases, as evidenced by the fact that the implantation of VS in coronary artery disease (CAD) patients has become a routine, easily approachable surgical intervention for the treatment of stenosed blood vessels. Despite the evolution of VS throughout the years, more efficient approaches are still required to address the medical and scientific challenges, especially when it comes to peripheral artery disease (PAD). In this regard, three-dimensional (3D) printing is envisaged as a promising alternative to upgrade VS by optimizing the shape, dimensions and stent backbone (crucial for optimal mechanical properties), making them customizable for each patient and each stenosed lesion. Moreover, the combination of 3D printing with other methods could also upgrade the final device. This review focuses on the most recent studies using 3D printing techniques to produce VS, both by itself and in combination with other techniques. The final aim is to provide an overview of the possibilities and limitations of 3D printing in the manufacturing of VS. Furthermore, the current situation of CAD and PAD pathologies is also addressed, thus highlighting the main weaknesses of the already existing VS and identifying research gaps, possible market niches and future directions. 3D printing ; Stent ; Upgrade ; Coronary artery disease ; CAD ; Medicine ; 3d printed ; Rapid prototyping ; Computer science ; Manufacturing engineering ; Medical physics ; Biomedical engineering ; Engineering drawing ; Surgery ; Engineering ; Mechanical engineering ; Cardiology Electrospun Nanofibers in Biomedical Applications ; Cardiac and Coronary Surgery Techniques ; Coronary Interventions and Diagnostics