jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Oliver G. Nicholls | Dillion G. Frost | Vidur Tuli | J. Smutna | M.R. Wenman | Patrick A. Burr
Source: Journal of Nuclear Materials (article, 2023-03-20)
Field: Materials Science — Materials Chemistry

Transferability of Zr-Zr interatomic potentials Transferability ; Interatomic potential ; Lattice (music) ; Melting point ; Atom (system on chip) ; Materials science ; Computer science ; Atomic units ; Statistical physics ; Molecular dynamics ; Chemistry ; Physics ; Computational chemistry ; Machine learning Nuclear Materials and Properties ; Machine Learning in Materials Science ; Fusion materials and technologies
Authors: Siby Thomas | Felix Mayr | Ajith Kulangara Madam | Alessio Gagliardi
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Machine learning and DFT investigation of CO, CO<sub>2</sub>and CH<sub>4</sub>adsorption on pristine and defective two-dimensional magnesene Adsorption study of environmentally toxic small gas molecules on two-dimensional (2D) materials plays a significant role in analyzing the performance of sensors. In this work, density functional theory (DFT) and machine learning (ML) techniques have been employed to systematically study the adsorption properties of CO, CO<sub>2</sub>, and CH<sub>4</sub> gas molecules on the pristine and defective planar magnesium monolayer, known as magnesene (2D-Mg). The DFT analysis showed that mechanically robust 2D-Mg retains its metallicity in the presence of both mono and di-vacancy defects. Our observations have shown that 2D-Mg, whether defective or pristine, exhibits distinct adsorption behaviors towards CO, CO<sub>2</sub>, and CH<sub>4</sub> gas molecules, including varying chemisorption and physisorption, charge transfer, and distance from the gas molecules. When analyzing the recovery time of gas molecules at room temperature, it is clear that adsorption energy has a direct correlation with the adsorption-desorption cycles, and CH<sub>4</sub> possesses an ultra-low recovery time (15.27 ps) compared to CO<sub>2</sub> (1.04 ns) and CO (0.90 μs) molecules. The analysis showed that defects do not have a significant impact on the work function of 2D-Mg. However, the work function decreased upon adsorption of CH<sub>4</sub>, resulting in improved sensitivity due to changes in the electronic properties. Additionally, we explored supervised ML regression models to evaluate their ability to act as a surrogate for the DFT-based adsorption energy calculation. Using both system statistics and smooth overlap of atomic position (SOAP)-based featurization, we observed that adsorption energies can be predicted with a mean absolute error of 0.10 eV. Adsorption ; Density functional theory ; Materials science ; Computational chemistry ; Chemistry ; Physical chemistry Advanced Thermoelectric Materials and Devices ; Covalent Organic Framework Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Junao Zhang | Xin Xie | Xi He | Xiangnan Gong | Xin Zhang | Anping Liu | Yingzhou Huang
Source: Journal of Alloys and Compounds (article, 2023-11-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cu-Ag@ZIF-8 film for SERS detection of gaseous molecule Surface-enhanced Raman Spectroscopy (SERS) has emerged as a powerful and sensitive technique for the detection of various molecules, including gaseous analytes. However, the development of efficient, stable, and reusable SERS substrates for gaseous molecule remains a challenge. This work introduces a novel Cu-Ag@ZIF-8 film for SERS detection of gaseous molecule, which consists of Ag nanoparticles (AgNPs) core and ZIF-8 porous shell on Cu foils. With strong enhancement of electromagnetic field by AgNPs core and effective caption of gaseous molecule by ZIF-8 porous shell, this substrate exhibits good SERS performance of p-aminothiophenol (PATP) and 4-mercaptophenol (DP) gaseous molecules, whose limit of detection (LOD) could reach 9.12 × 10 −10 M and 9.91 × 10 −9 M, respectively. Furthermore, the detection of gaseous benzaldehyde diffused by oil paint is explored by this developed SERS substrate for application. To achieve accurate identification of harmful gaseous molecule in complex volatile organic compounds (VOC), the deep learning (DL) approach is performed based on SERS spectra obtained from this Cu-Ag@ZIF-8 film. Our results demonstrate that the identification of gaseous benzaldehyde in VOC diffused from commercial oil paint has a high accuracy at 97.7% with the help of ANN algorithms, which points out the Cu-Ag@ZIF-8 film has good performance and huge potential for SERS detection of gaseous molecule. • The Cu-Ag@ZIF-8 core-shell film is fabricated as SERS substrate. • SERS spectra of gaseous PATP and DP) at 10 nM is detected. • Gaseous benzaldehyde diffused by oil paint is recognized through deep learning . Detection limit ; Molecule ; Substrate (aquarium) ; Benzaldehyde ; Materials science ; Raman spectroscopy ; Nanoparticle ; Nanotechnology ; Analyte ; Porosity ; Surface-enhanced Raman spectroscopy ; Chemical engineering ; Chemistry ; Raman scattering ; Organic chemistry ; Chromatography ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Machine Learning and ELM ; Advanced Chemical Sensor Technologies
Authors: Hiroshi Sampei | Koki Saegusa | Kenshin Chishima | Takuma Higo | Shu Tanaka | Yoshihiro Yayama | Nakamura Makoto | Kôichi Kimura | Yasushi Sekine
Source: JACS Au (article, 2023-03-27)
Field: Materials Science — Materials Chemistry

Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion Quantum annealing has been used to predict molecular adsorption on solid surfaces. Evaluation of adsorption, which takes place in all solid surface reactions, is a crucially important subject for study in various fields. However, predicting the most stable coordination by theoretical calculations is challenging for multimolecular adsorption because there are numerous candidates. This report presents a novel method for quick adsorption coordination searches using the quantum annealing principle without combinatorial explosion. This method exhibited much faster search and more stable molecular arrangement findings than conventional methods did, particularly in a high coverage region. We were able to complete a configurational prediction of the adsorption of 16 molecules in 2286 s (including 2154 s for preparation, only required once), whereas previously it has taken 38 601 s. This approach accelerates the tuning of adsorption behavior, especially in composite materials and large-scale modeling, which possess more combinations of molecular configurations. Adsorption ; Annealing (glass) ; Quantum annealing ; Quantum ; Simulated annealing ; Molecule ; Combinatorial explosion ; Materials science ; Chemical physics ; Chemistry ; Nanotechnology ; Computer science ; Physical chemistry ; Mathematics ; Physics ; Algorithm ; Quantum computer ; Quantum mechanics ; Organic chemistry ; Composite material Machine Learning in Materials Science ; Molecular Junctions and Nanostructures ; Computational Drug Discovery Methods
Authors: Qui Thanh Hoai Ta | Deepika Thakur | Jin‐Seo Noh
Source: Chemosensors (review, 2023-09-01)
Field: Materials Science — Materials Chemistry

Design of Functional Ti3C2Tx MXene for Gas Sensors and Energy Harvesting: A Review Two-dimensional (2D) inorganic compounds, MXenes, are the most promising candidate for chemical sensors and environmental remediation. Since the first synthesis of Ti3C2Tx MXene from the Ti3AlC2 MAX phase in 2011, 2D materials have been attracting significant attention from a wide range of scientific communities because of their unique physicochemical properties. The attractive properties of MXenes motivated us to explore the new wave of front-end research and applications. Over the past 12 years, there have been more than 10,000 theoretical and experimental studies on MXenes. All these publications have primarily focused on Ti3C2Tx MXene because of its fascinating material properties and tunability towards target applications. To provide readers with a fundamental understanding of this emerging 2D material, this review discusses the recent trends in the design of Ti3C2Tx MXene for gas sensors and energy harvesting applications. For the most updated information, this review focuses on important findings and applications reported in the last decade. MXenes ; Nanotechnology ; Gas phase ; Energy harvesting ; Computer science ; Biochemical engineering ; Energy (signal processing) ; Materials science ; Engineering ; Physics MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Gabriel Henrique Sperandio | Iterlandes Machado | Esteefany Bernardo | Renata Pereira Lopes Moreira
Source: Processes (article, 2023-11-19)
Field: Materials Science — Materials Chemistry

Graphene Oxide from Graphite of Spent Batteries as Support of Nanocatalysts for Fuel Hydrogen Production The increasing production of electronic waste and the rising demand for renewable energy are currently subjects of debate. Sustainable processes based on a circular economy are required. Then, electronic devices could be the main source for the synthesis of new materials. Thus, this work aimed to synthesize graphene oxide (GO) from graphite rod of spent Zn-C batteries. This was used as support for Ni/Co bimetallic nanocatalysts in the evolution of hydrogen from NaBH4 for the first time. The graphene oxide (GO) exhibited a diffraction peak at 2θ = 9.1°, as observed using X-ray diffraction (XRD), along with the presence of oxygenated groups as identified using FTIR. Characteristic bands at 1345 and 1574 cm−1 were observed using Raman spectroscopy. A leaf-shaped morphology was observed using SEM. GO sheets was observed using TEM, with an interplanar distance of 0.680 nm. Ni/Co nanoparticles, with an approximate size of 2 nm, were observed after deposition on GO. The material was used in the evolution of hydrogen from NaBH4, obtaining an efficiency close to 90%, with a kinetic constant of 0.0230 s−1 at 296.15 K and activation energy of 46.7 kJ mol−1. The material showed an efficiency in seven reuse cycles. Therefore, a route of a new material with added value from electronic waste was obtained from an eco-friendly process, which can be used in NaBH4 hydrolysis. Graphene ; Nanomaterial-based catalyst ; Materials science ; Oxide ; Hydrogen production ; Raman spectroscopy ; Graphite ; Chemical engineering ; Hydrogen ; Bimetallic strip ; Hydrogen storage ; Hydrogen fuel ; Nanotechnology ; Nanoparticle ; Metallurgy ; Chemistry ; Metal ; Organic chemistry Hydrogen Storage and Materials ; Advancements in Battery Materials ; Graphene research and applications
Authors: Chu’an Xiong | Nan Wang | Mai Feng
Source: Molecules (article, 2023-06-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Activated Carbon Derived from Waste Oil Shale Semi-Coke for Supercapacitor Application As fossil fuels gradually deplete, oil shale, one of the world's largest energy resources, has attracted much attention. Oil shale semi-coke (OSS) is the main byproduct of oil shale pyrolysis, which is produced in large quantities and causes severe environmental pollution. Therefore, there is an urgent need to explore a method suitable for the sustainable and effective utilization of OSS. In this study, OSS was used to prepare activated carbon by microwave-assisted separation and chemical activation, which was then applied in the field of supercapacitors. Raman, XRD, FT-IR, TEM, and nitrogen adsorption-desorption were adopted to characterize activated carbon. The results showed that ACF activated with FeCl<sub>3</sub>-ZnCl<sub>2</sub>/carbon as a precursor has larger specific surface area, suitable pore size, and higher degree of graphitization compared with the materials prepared by other activation methods. The electrochemical properties of several active carbon materials were also evaluated by CV, GCD, and EIS measurements. The specific surface area of ACF is 1478 m<sup>2</sup> g<sup>-1</sup>, when the current density is 1 A g<sup>-1</sup>, the specific capacitance is 185.0 F g<sup>-1</sup>. After 5000 cycles of testing, the capacitance retention rate was as high as 99.5%, which is expected to provide a new strategy of converting waste products to low-cost activated carbon materials for high-performance supercapacitors. Supercapacitor ; Activated carbon ; Specific surface area ; Pyrolysis ; Materials science ; Oil shale ; Petroleum coke ; Adsorption ; Chemical engineering ; Carbon fibers ; Environmental pollution ; Coke ; Capacitance ; Waste management ; Environmental science ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry ; Composite material ; Electrode Supercapacitor Materials and Fabrication ; Carbon Nanotubes in Composites ; Biodiesel Production and Applications
Authors: Katsuhiko Ariga
Source: ChemNanoMat (article, 2023-04-04)
Field: Chemistry — Inorganic Chemistry

Materials Nanoarchitectonics: Collaboration between Chem, Nano and Mat Abstract Nanoarchitectonics is the methodology for production of functional materials from nano‐units. In nanoarchitectonics, the conversion of molecules (chemistry, Chem), the control of nanostructures (nanotechnology, Nano), and the production of materials (materials science, Mat) are essential elements. In order to explain the contribution of Chem, Nano, and Mat to nanoarchitectonics, this review article is described according to two major sections, Chem &amp; Nano and Nano to Mat. In Chem &amp; Nano section, the integration of chemistry and nanotechnology is overviewed, and the next section, Nano to Mat, illustrates how molecules and nanomaterials are architecturally transformed into functional materials. These include supramolecular polymers and functional metal‐organic frameworks, which have attracted widespread attention, as well as emerging areas such as organic reactions by nanotechnology, chemical synthesis in nanospace, and material creation by dynamic motions at interfaces. It is emphasized that Chem+Nano+Mat is essential for nanoarchitectonics. Nanotechnology ; Nanomaterials ; Nano- ; Supramolecular chemistry ; Materials science ; Chemistry ; Molecule ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes
Authors: Ahmed Fatah | N. Timoudan | Mohamed Rbaa | F. Benhiba | Rachid Hsissou | Zaki Safi | Ismail Warad | Abeer A. AlObaid | Basheer M. Al‐Maswari | Amale Boutakiout | H. Zarrok | B. Lakhrissi | Abdelkabir Bellaouchou | Charafeddine Jama | Fouad Bentiss | H. Oudda | A. Zarrouk
Source: Coatings (article, 2023-08-10)
Field: Materials Science — Materials Chemistry

Assessment of New Imidazol Derivatives and Investigation of Their Corrosion-Reducing Characteristics for Carbon Steel in HCl Acid Solution This study assessed the corrosion inhibitory and adsorption properties of two imidazol derivatives, namely 5-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)quinolin-8-ol (TIMQ) and 5-((2-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinolin-8-ol (CDIQ), on carbon steel (CS) in 1 M of HCl using electrochemical methods, including electrochemical impedance spectroscopy (EIS), potentiodynamic polarization measurements (PDP), UV–visible spectroscopy (UV–v), scanning electron microscopy (SEM), and molecular modeling. The findings showed that TIMQ and CDIQ were potent inhibitors with inhibition efficiencies of 94.8% and 95.8%, respectively. The potentiodynamic polarization experiments showed that the inhibitors worked as mixed-type inhibitors, and the impedance investigations supported the improvement of a protective layer for the inhibitor on the metal surface. Each inhibitor was adsorbed onto the carbon steel surfaces, according to the Langmuir adsorption method. The steel was shielded from acidic ions by an adsorbed coating of the inhibitor molecules, according to SEM. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations were used to inspect the results, and a good correlation was found between these results and those of the study. This information can be applied to determine the effectiveness of inhibitors in a HCl acid solution. Dielectric spectroscopy ; Adsorption ; Carbon steel ; Electrochemistry ; Langmuir adsorption model ; Corrosion ; Nuclear chemistry ; Scanning electron microscope ; Chemistry ; Langmuir ; Molecule ; Inorganic chemistry ; Metal ; Materials science ; Physical chemistry ; Organic chemistry ; Electrode ; Composite material Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Electrochemical Analysis and Applications
Authors: Jiansen Wen | Qi Cai | Rui Xiong | Zhou Cui | Yinggan Zhang | Zhihan He | Jun‐Chao Liu | Maohua Lin | Cuilian Wen | Bo Wu | Baisheng Sa
Source: Molecules (article, 2023-04-17)
Field: Materials Science — Materials Chemistry

Promising M2CO2/MoX2 (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications Two-dimensional van der Waals (vdW) heterostructures are potential candidates for clean energy conversion materials to address the global energy crisis and environmental issues. In this work, we have comprehensively studied the geometrical, electronic, and optical properties of M2CO2/MoX2 (M = Hf, Zr; X = S, Se, Te) vdW heterostructures, as well as their applications in the fields of photocatalytic and photovoltaic using density functional theory calculations. The lattice dynamic and thermal stabilities of designed M2CO2/MoX2 heterostructures are confirmed. Interestingly, all the M2CO2/MoX2 heterostructures exhibit intrinsic type-II band structure features, which effectively inhibit the electron-hole pair recombination and enhance the photocatalytic performance. Furthermore, the internal built-in electric field and high anisotropic carrier mobility can separate the photo-generated carriers efficiently. It is noted that M2CO2/MoX2 heterostructures exhibit suitable band gaps in comparison to the M2CO2 and MoX2 monolayers, which enhance the optical-harvesting abilities in the visible and ultraviolet light zones. Zr2CO2/MoSe2 and Hf2CO2/MoSe2 heterostructures possess suitable band edge positions to provide the competent driving force for water splitting as photocatalysts. In addition, Hf2CO2/MoS2 and Zr2CO2/MoS2 heterostructures deliver a power conversion efficiency of 19.75% and 17.13% for solar cell applications, respectively. These results pave the way for exploring efficient MXenes/TMDCs vdW heterostructures as photocatalytic and photovoltaic materials. Heterojunction ; Materials science ; Optoelectronics ; Band gap ; Density functional theory ; van der Waals force ; Monolayer ; Energy conversion efficiency ; Nanotechnology ; Chemistry ; Computational chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Tomy Muringayil Joseph | Mohamed S. Hasanin | Aparna Beena Unni | Debarshi Kar Mahapatra | Józef T. Haponiuk | Sabu Thomas
Source: Eng—Advances in Engineering (article, 2023-02-22)
Field: Chemistry — Organic Chemistry

Macromolecules: Contemporary Futurist Thoughts on Progressive Journey The 1920 paper by Hermann Staudinger, which introduced the groundbreaking theory of the existence of long-chain molecules made up of many covalently linked monomeric units, was remembered in 2020 for the 100th anniversary of its publication. This article and the follow-up works of Staudinger on the subject serve as the basis for the study of macromolecular chemistry and polymer science. Although Staudinger saw the great potential of macromolecules, he most likely did not predict the repercussions of their widespread use. We are confronting an environmental and public health crisis with 6.3 billion metric tons of plastic garbage contaminating our land, water, and air. Synthetic polymer chemists can contribute to a more sustainable future, but are we on the right track? In this regard, this review provides insights into the trends, or perspectives, on the current, past, and future developments in macromolecular chemistry to promote an increased emphasis on “sustainable polymers”. Subject (documents) ; Chemistry ; Macromolecule ; Nanotechnology ; Environmental ethics ; Polymer science ; Computer science ; Library science ; Philosophy ; Materials science Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Chemistry and Chemical Engineering
Authors: Pau Ferri | Chengeng Li | Daniel Schwalbe‐Koda | Mingrou Xie | Manuel Moliner | Rafael Gómez‐Bombarelli | Mercedes Boronat | Avelino Corma
Source: Nature Communications (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others Approaching the level of molecular recognition of enzymes with solid catalysts is a challenging goal, achieved in this work for the competing transalkylation and disproportionation of diethylbenzene catalyzed by acid zeolites. The key diaryl intermediates for the two competing reactions only differ in the number of ethyl substituents in the aromatic rings, and therefore finding a selective zeolite able to recognize this subtle difference requires an accurate balance of the stabilization of reaction intermediates and transition states inside the zeolite microporous voids. In this work we present a computational methodology that, by combining a fast high-throughput screeening of all zeolite structures able to stabilize the key intermediates with a more computationally demanding mechanistic study only on the most promising candidates, guides the selection of the zeolite structures to be synthesized. The methodology presented is validated experimentally and allows to go beyond the conventional criteria of zeolite shape-selectivity. Disproportionation ; Zeolite ; Catalysis ; Microporous material ; Chemistry ; Transalkylation ; Combinatorial chemistry ; Selectivity ; Computational chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion ; Surface Chemistry and Catalysis
Authors: Peter Mastracco | Stacy M. Copp
Source: Chemical Communications (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Beyond nature's base pairs: machine learning-enabled design of DNA-stabilized silver nanoclusters Data mining and machine learning are powerful tools for investigation and design of DNA-based nanomaterials. Nanoclusters ; Biomolecule ; Nanotechnology ; Nanomaterials ; Nucleic acid ; Sequence (biology) ; DNA ; DNA sequencing ; Computer science ; Computational biology ; Materials science ; Chemistry ; Biology ; Biochemistry Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications