jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hossein Mashhadimoslem | Mohammad Ali Abdol | Peyman Karimi | Kourosh Zanganeh | Ahmed Shafeen | Ali Elkamel | Milad Kamkar
Source: ACS Nano (review, 2024-08-22)
Field: Chemistry — Inorganic Chemistry

Computational and Machine Learning Methods for CO<sub>2</sub> Capture Using Metal–Organic Frameworks Machine learning (ML) using data sets of atomic and molecular force fields (FFs) has made significant progress and provided benefits in the fields of chemistry and material science. This work examines the interactions between chemistry and materials computational science at the atomic and molecular scales for metal-organic framework (MOF) adsorbent development toward carbon dioxide (CO<sub>2</sub>) capture. Herein, a connection will be drawn between atomic forces predicted by ML algorithms and the structures of MOFs for CO<sub>2</sub> adsorption. Our study also takes into account the successes of atomic computational screening in the field of materials science, especially quantum ML, and its relationship to ML algorithms that clarify advancements in the area of CO<sub>2</sub> adsorption by MOFs. Additionally, we reviewed the processes for supplying data to ML algorithms for algorithm training, including text mining from scientific articles, and MOF's formula processing linked to the chemical properties of MOFs. To create ML algorithms for future research, we recommend that the digitization of scientific records can help efficiently synthesize advanced MOFs. Finally, a future vision for developing pioneer MOF synthesis routes for CO<sub>2</sub> capture is presented in this review article. Metal-organic framework ; Materials science ; Computer science ; Artificial intelligence ; Nanotechnology ; Machine learning ; Chemistry ; Adsorption ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Haochen Yu | Matteo Giantomassi | Giuliana Materzanini | Junjie Wang | Gian‐Marco Rignanese
Source: Materials Genome Engineering Advances (article, 2024-07-31)
Field: Materials Science — Materials Chemistry

Systematic assessment of various universal machine‐learning interatomic potentials Abstract Machine‐learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of ab initio quality over very large time and length scales. More recently, various universal machine‐learning models have been proposed as an out‐of‐box approach avoiding the need to train and validate specific potentials for each particular material of interest. In this paper, we review and evaluate four different universal machine‐learning interatomic potentials (uMLIPs), all based on graph neural network architectures which have demonstrated transferability from one chemical system to another. The evaluation procedure relies on data both from a recent verification study of density‐functional‐theory implementations and from the Materials Project. Through this comprehensive evaluation, we aim to provide guidance to materials scientists in selecting suitable models for their specific research problems, offer recommendations for model selection and optimization, and stimulate discussion on potential areas for improvement in current machine‐learning methodologies in materials science. Computer science ; Artificial intelligence ; Machine learning Machine Learning in Materials Science ; Force Microscopy Techniques and Applications ; Electrochemical Analysis and Applications
Authors: Claudia Arellano | Joseph Govan
Source: Agronomy (article, 2024-02-07)
Field: Chemistry — Analytical Chemistry

Machine Learning Techniques for Improving Nanosensors in Agroenvironmental Applications Nanotechnology, nanosensors in particular, has increasingly drawn researchers’ attention in recent years since it has been shown to be a powerful tool for several fields like mining, robotics, medicine and agriculture amongst others. Challenges ahead, such as food availability, climate change and sustainability, have promoted such attention and pushed forward the use of nanosensors in agroindustry and environmental applications. However, issues with noise and confounding signals make the use of these tools a non-trivial technical challenge. Great advances in artificial intelligence, and more particularly machine learning, have provided new tools that have allowed researchers to improve the quality and functionality of nanosensor systems. This short review presents the latest work in the analysis of data from nanosensors using machine learning for agroenvironmental applications. It consists of an introduction to the topics of nanosensors and machine learning and the application of machine learning to the field of nanosensors. The rest of the paper consists of examples of the application of machine learning techniques to the utilisation of electrochemical, luminescent, SERS and colourimetric nanosensor classes. The final section consists of a short discussion and conclusion concerning the relevance of the material discussed in the review to the future of the agroenvironmental sector. Nanosensor ; Computer science ; Artificial intelligence ; Machine learning ; Nanotechnology ; Materials science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Ruijia Xu | Shuai Liu | Meiting Yang | Guangming Yang | Zhixin Luo | Ran Ran | Wei Zhou | Zongping Shao
Source: Chemical Science (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Advancements and prospects of perovskite-based fuel electrodes in solid oxide cells for CO<sub>2</sub> electrolysis to CO Carbon dioxide (CO<sub>2</sub>) electrolysis to carbon monoxide (CO) is a very promising strategy for economically converting CO<sub>2</sub>, with high-temperature solid oxide electrolysis cells (SOECs) being regarded as the most suitable technology due to their high electrode reaction kinetics and nearly 100% faradaic efficiency, while their practical application is highly dependent on the performance of their fuel electrode (cathode), which significantly determines the cell activity, selectivity, and durability. In this review, we provide a timely overview of the recent progress in the understanding and development of fuel electrodes, predominantly based on perovskite oxides, for CO<sub>2</sub> electrochemical reduction to CO (CO<sub>2</sub>RR) in SOECs. Initially, the current understanding of the reaction mechanisms over the perovskite electrocatalyst for CO synthesis from CO<sub>2</sub> electrolysis in SOECs is provided. Subsequently, the recent experimental advances in fuel electrodes are summarized, with importance placed on perovskite oxides and their modification, including bulk doping with multiple elements to introduce high entropy effects, various methods for realizing surface nanoparticles or even single atom catalyst modification, and nanocompositing. Additionally, the recent progress in numerical modeling-assisted fast screening of perovskite electrocatalysts for high-temperature CO<sub>2</sub>RR is summarized, and the advanced characterization techniques for an in-depth understanding of the related fundamentals for the CO<sub>2</sub>RR over perovskite oxides are also reviewed. The recent pro-industrial application trials of the CO<sub>2</sub>RR in SOECs are also briefly discussed. Finally, the future prospects and challenges of SOEC cathodes for the CO<sub>2</sub>RR are suggested. Electrolysis ; Perovskite (structure) ; Oxide ; Fuel cells ; Electrode ; Materials science ; High-temperature electrolysis ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Metallurgy ; Engineering ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Chemical Looping and Thermochemical Processes
Authors: Iftikhar Hussain | Abdul Hanan | Faiza Bibi | Onkar Jaywant Kewate | Muhammad Sufyan Javed | Kaili Zhang
Source: Advanced Energy Materials (article, 2024-06-11)
Field: Materials Science — Materials Chemistry

Non‐Ti (M<sub>2</sub>X and M<sub>3</sub>X<sub>2</sub>) MXenes for Energy Storage/Conversion Abstract MXenes, with a particular emphasis on Ti 3 C 2 (M 3 X 2 ) have been extensively studied and established as the foundational material for 2D MXenes. However, the exploration of other transitional metals as 2D MXenes holds great promise, offering applications beyond the existing knowledge. Non‐Ti (M 2 X and M 3 X 2 ) MXenes have garnered attention due to their distinctive properties. This review article focuses on explaining the potential and challenges of non‐Ti (M 2 X and M 3 X 2 ) MXenes in energy storage and conversion systems, specifically in the domains of supercapacitors, batteries (Li‐ion and Li‐S), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and oxygen reduction reaction (ORR). By providing a comprehensive overview of the current progress and addressing the associated challenges, this review offers valuable insights into the future prospects of not only non‐Ti (M 2 X and M 3 X 2 ) MXenes but also other MXenes for energy storage and conversion. The findings presented herein pave the way for further research and multifaceted applications of these MXenes across various fields. MXenes ; Materials science ; Energy (signal processing) ; Nanotechnology ; Physics MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Advancements in Battery Materials
Authors: Nadia Grifasi | Bianca Ziantoni | Debora Fino | Marco Piumetti
Source: Environmental Science and Pollution Research (review, 2024-05-23)
Field: Chemistry — Inorganic Chemistry

Fundamental properties and sustainable applications of the natural zeolite clinoptilolite This review explores a set of sustainable applications of clinoptilolite, a natural zeolite abundant around the world in different localities. Thanks to its physico-chemical properties this material is extremely versatile for several applications, ranging from environmental catalysis and CO<sub>2</sub> removal to industrial and agricultural wastewater purification, aquaculture, animal feeding, and food industry but also medical applications and energy storage systems. Due to the presence of cations in its framework, it is possible to tune the material's features making it suitable for adsorbing specific compounds. Thus, this review aims to provide insight into developing new technologies based on the use of this material that is sustainable, not harmful for humans and animals, naturally abundant, and above all cost-effective. Furthermore, it is intended to promote the use of natural materials in various areas with a view to sustainability and to reduce as far as possible the use of chemicals or other materials whose synthesis process can have a polluting effect on the environment. Clinoptilolite ; Zeolite ; Ecotoxicology ; Natural (archaeology) ; Environmental science ; Environmental chemistry ; Waste management ; Natural resource economics ; Chemistry ; Engineering ; Geology ; Economics ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Mesoporous Materials and Catalysis
Authors: Andreas Klein | Florian Leiss-Maier | Rahel Mühlhofer | Benedikt Boesen | Ghulam Mustafa | Hannah Kugler | Cathleen Zeymer
Source: Journal of the American Chemical Society (article, 2024-08-08)
Field: Chemistry — Organic Chemistry

A De Novo Metalloenzyme for Cerium Photoredox Catalysis Cerium photoredox catalysis has emerged as a powerful strategy to activate molecules under mild conditions. Radical intermediates are formed using visible light and simple complexes of the earth-abundant lanthanide. Here, we report an artificial photoenzyme enabling this chemistry inside a protein. We utilize a de novo designed protein scaffold that tightly binds lanthanide ions in its central cavity. Upon visible-light irradiation, the cerium-dependent enzyme catalyzes the radical C-C bond cleavage of 1,2-diols in aqueous solution. Protein engineering led to variants with improved photostability and metal binding behavior. The photoenzyme cleaves a range of aromatic and aliphatic substrates, including lignin surrogates. Surface display of the protein scaffold on <i>Escherichia coli</i> facilitates whole-cell photobiocatalysis. Furthermore, we show that also natural lanthanide-binding proteins are suitable for this approach. Our study thus demonstrates a new-to-nature enzymatic photoredox activity with broad catalytic potential. Chemistry ; Cerium ; Lanthanide ; Aqueous solution ; Photoredox catalysis ; Catalysis ; Photochemistry ; Combinatorial chemistry ; Enzyme catalysis ; Bond cleavage ; Organic chemistry ; Ion ; Photocatalysis Radical Photochemical Reactions ; Metal-Catalyzed Oxygenation Mechanisms ; CO2 Reduction Techniques and Catalysts
Authors: Alex Morehead | Jianlin Cheng
Source: Communications Chemistry (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Geometry-complete diffusion for 3D molecule generation and optimization Code and data are freely available on GitHub. Computer science ; Generative grammar ; Graph ; Theoretical computer science ; Equivariant map ; Algorithm ; Molecule ; Artificial intelligence ; Mathematics ; Pure mathematics ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Ping Feng | Jiaxiang Zhang | Mao‐Yin Ran | Xin‐Tao Wu | Hua Lin | Qi‐Long Zhu
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate With the continuous development of laser technology and the increasing demand for lasers of different frequencies in the infrared (IR) spectrum, research on infrared nonlinear optical (NLO) crystals has garnered growing attention. Currently, the three main commercially available types of borate materials each have their drawbacks, which limit their applications in various areas. Rare-earth (RE)-based chalcogenide compounds, characterized by the unique f-electron configuration, strong positive charges, and high coordination numbers of RE cations, often exhibit distinctive optical responses. In the field of IR-NLO crystals, they have a research history spanning several decades, with increasing interest. However, there is currently no comprehensive review summarizing and analyzing these promising compounds. In this review, we categorize 85 representative examples out of more than 400 non-centrosymmetric (NCS) compounds into four classes based on the connection of different asymmetric building motifs: (1) RE-based chalcogenides containing tetrahedral motifs; (2) RE-based chalcogenides containing lone-pair-electron motifs; (3) RE-based chalcogenides containing [BS<sub>3</sub>] and [P<sub>2</sub>Q<sub>6</sub>] motifs; and (4) RE-based chalcohalides and oxychalcogenides. We provide detailed discussions on their synthesis methods, structures, optical properties, and structure-performance relationships. Finally, we present several favorable suggestions to further explore RE-based chalcogenide compounds. These suggestions aim to approach these compounds from a new perspective in the field of structural chemistry and potentially uncover hidden treasures within the extensive accumulation of previous research. Chalcogenide ; Nonlinear optical ; Chalcogen ; Infrared ; Materials science ; Tetrahedron ; Laser ; Lone pair ; Nonlinear optics ; Rare earth ; Nanotechnology ; Optoelectronics ; Chemistry ; Nonlinear system ; Crystallography ; Physics ; Optics ; Molecule Crystal Structures and Properties ; Iron-based superconductors research ; Organometallic Compounds Synthesis and Characterization
Authors: Hilal Daglar | Hasan Can Gülbalkan | Gokhan Onder Aksu | Seda Keskın
Source: Advanced Materials (review, 2024-07-27)
Field: Chemistry — Inorganic Chemistry

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications Metal-organic frameworks (MOFs), renowned for their exceptional porosity and crystalline structure, stand at the forefront of gas adsorption and separation applications. Shortly after their discovery through experimental synthesis, computational simulations quickly become an important method in broadening the use of MOFs by offering deep insights into their structural, functional, and performance properties. This review specifically addresses the pivotal role of molecular simulations in enlarging the molecular understanding of MOFs and enhancing their applications, particularly for gas adsorption. After reviewing the historical development and implementation of molecular simulation methods in the field of MOFs, high-throughput computational screening (HTCS) studies used to unlock the potential of MOFs in CO<sub>2</sub> capture, CH<sub>4</sub> storage, H<sub>2</sub> storage, and water harvesting are visited and recent advancements in these adsorption applications are highlighted. The transformative impact of integrating artificial intelligence with HTCS on the prediction of MOFs' performance and directing the experimental efforts on promising materials is addressed. An outlook on current opportunities and challenges in the field to accelerate the adsorption applications of MOFs is finally provided. Metal-organic framework ; Adsorption ; Materials science ; Nanotechnology ; Porosity ; Field (mathematics) ; Biochemical engineering ; Systems engineering ; Computer science ; Process engineering ; Engineering ; Chemistry ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Machine Learning in Materials Science
Authors: Johanna Hütner | Andrea Conti | David Kugler | Florian Mittendorfer | Georg Kresse | Michael Schmid | Ulrike Diebold | Jan Balajka
Source: Science (preprint, 2024-09-12)
Field: Materials Science — Materials Chemistry

Stoichiometric reconstruction of the Al <sub>2</sub> O <sub>3</sub> (0001) surface Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. We imaged the basal (0001) plane of α-aluminum oxide (α-Al<sub>2</sub>O<sub>3</sub>) using noncontact atomic force microscopy with an atomically defined tip apex. The surface formed a complex ([Formula: see text] × [Formula: see text])<i>R</i>±9° reconstruction. The lateral positions of the individual oxygen and aluminum surface atoms come directly from experiment; we determined with computational modeling how these connect to the underlying crystal bulk. Before the restructuring, the surface Al atoms assume an unfavorable, threefold planar coordination; the reconstruction allows a rehybridization with subsurface O that leads to a substantial energy gain. The reconstructed surface remains stoichiometric, Al<sub>2</sub>O<sub>3</sub>. Stoichiometry ; Surface reconstruction ; Atomic units ; Surface (topology) ; Planar ; Materials science ; Plane (geometry) ; Crystallography ; Surface energy ; Crystal (programming language) ; Basal plane ; Condensed matter physics ; Chemical physics ; Molecular physics ; Nanotechnology ; Chemistry ; Physics ; Geometry ; Physical chemistry ; Composite material ; Computer science Electronic and Structural Properties of Oxides ; Surface and Thin Film Phenomena ; Advanced Materials Characterization Techniques
Authors: Kavita Shukla | Vishnu Mishra | Jawahar Singh | Vishal Varshney | Rajnandini Verma | Sudhakar Srivastava
Source: Journal of the Science of Food and Agriculture (article, 2024-01-29)
Field: Materials Science — Materials Chemistry

Nanotechnology in sustainable agriculture: A double‐edged sword Nanotechnology is a rapidly developing discipline that has the potential to transform the way we approach problems in a variety of fields, including agriculture. The use of nanotechnology in sustainable agriculture has gained popularity in recent years. It has various applications in agriculture, such as the development of nanoscale materials and devices to boost agricultural productivity, enhance food quality and safety, improve the efficiency of water and nutrient usage, and reduce environmental pollution. Nanotechnology has proven to be very beneficial in this field, particularly in the development of nanoscale delivery systems for agrochemicals such as pesticides, fertilizers, and growth regulators. These nanoscale delivery technologies offer various benefits over conventional delivery systems, including better penetration and distribution, enhanced efficacy, and lower environmental impact. Encapsulating agrochemicals in nanoscale particles enables direct delivery to the targeted site in the plant, thereby reducing waste and minimizing off-target effects. Plants are fundamental building blocks of all ecosystems and evaluating the interaction between nanoparticles (NPs) and plants is a crucial aspect of risk assessment. This critical review therefore aims to provide an overview of the latest advances regarding the positive and negative effects of nanotechnology in agriculture. It also explores potential future research directions focused on ensuring the safe utilization of NPs in this field, which could lead to sustainable development. © 2024 Society of Chemical Industry. SWORD ; Agriculture ; Nanotechnology ; Business ; Materials science ; Engineering ; Geography ; Archaeology ; Mechanical engineering Nanoparticles: synthesis and applications
Authors: Abdallah I.M. Rabee | Hayder Abed | Thanh Huyen Vuong | Stephan Bartling | Laura Kraußer | Hanan Atia | Nils Rockstroh | Evgenii V. Kondratenko | Angelika Brückner | Jabor Rabeah
Source: ACS Catalysis (article, 2024-07-05)
Field: Materials Science — Materials Chemistry

CeO<sub>2</sub>-Supported Single-Atom Cu Catalysts Modified with Fe for RWGS Reaction: Deciphering the Role of Fe in the Reaction Mechanism by In Situ/Operando Spectroscopic Techniques Reverse water-gas shift (RWGS) reaction has attracted much attention as a potential approach for CO<sub>2</sub> valorization via the production of synthesis gas, especially over Fe-modified supported Cu catalysts on CeO<sub>2</sub>. However, most studies have focused solely on investigating the RWGS reaction over catalysts with high Cu and Fe loadings, thus leading to an increase in the complexity of the catalytic system and, hence, preventing the gain of any reliable information about the nature of the active sites and reaction mechanism. In this work, a CeO<sub>2</sub>-supported single-atom Cu catalyst modified with iron was synthesized and evaluated for the RWGS reaction. The catalytic results reveal a significant synergistic effect between CuCeO<sub>2</sub> and Fe, demonstrating an activity up to three times higher than the combined catalytic activities of monometallic catalysts (Fe/CeO<sub>2</sub> + CuCeO<sub>2</sub>) under identical conditions. Various ex situ and in situ/operando techniques are employed to unveil the concealed role of Fe in catalyst activity enhancement. The combined findings from hydrogen temperature-programmed reduction (H<sub>2</sub>-TPR) and operando electron paramagnetic resonance spectroscopy (EPR) reveal that the added Fe predominantly interacts with Cu-containing surface sites, resulting in the stabilization of higher proportions of Cu single sites. Near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) and operando EPR results unveil a synergistic interplay of Fe with Cu-containing sites and CeO <sub><i>x</i></sub> domains, efficiently enhancing both the reoxidation of Cu<sup>+</sup> in Cu<sup>+</sup>-O<sub>v</sub>-Ce<sup>3+</sup> moieties and the reducibility of Ce<sup>4+</sup> in CeO <sub><i>x</i></sub> domains under RWGS conditions. Detailed mechanistic studies reveal that the RWGS reaction predominantly proceeds via the redox mechanism. Catalysis ; X-ray photoelectron spectroscopy ; Electron paramagnetic resonance ; Water-gas shift reaction ; In situ ; Redox ; Chemistry ; Reaction mechanism ; Hydrogen ; Materials science ; Chemical engineering ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions