jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sara Szymkuć | Agnieszka Wołos | Rafał Roszak | Bartosz A. Grzybowski
Source: Nature Communications (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Estimation of multicomponent reactions’ yields from networks of mechanistic steps This work describes estimation of yields of complex, multicomponent reactions (MCRs) based on the modeled networks of mechanistic steps spanning both the main reaction pathway as well as immediate and downstream side reactions. Because experimental values of the kinetic rate constants for individual mechanistic transforms are extremely sparse, these constants are approximated here using Mayr's nucleophilicity and electrophilicity parameters fine-tuned by correction terms grounded in linear free-energy relationships. With this formalism, the model trained on the mechanistic networks of only 20 - but mechanistically- and yield-diverse MCRs - transfers well to newly discovered MCRs that are based on markedly different mechanisms and types of individual mechanistic transforms. These results suggest that mechanistic-level approach to yield estimation may be a useful alternative to models that are derived from full-reaction data and lack information about yield-lowering side reactions. Limiting ; Electrophile ; Nucleophile ; Yield (engineering) ; Biological system ; Computer science ; Formalism (music) ; Chemistry ; Reaction rate constant ; Computational chemistry ; Biochemical engineering ; Kinetics ; Thermodynamics ; Physics ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Molecular Junctions and Nanostructures
Authors: Ho Kyung Lee | Taehyun Park | Hocheon Yoo
Source: Materials (review, 2024-10-31)
Field: Materials Science — Materials Chemistry

Device Applications Enabled by Bandgap Engineering Through Quantum Dot Tuning: A Review Quantum dots (QDs) are becoming essential materials for future scientific and real-world applications, owing to their interesting and distinct optical and electrical properties compared to their bulk-state counterparts. The ability to tune the bandgap of QDs based on size and composition-a key characteristic-opens up new possibilities for enhancing the performance of various optoelectronic devices. These advances could extend to cutting-edge applications such as ultrawide-band or dual-band photodetectors (PDs), optoelectronic logic gates, neuromorphic devices, and security functions. This paper revisits the recent progress in QD-embedded optoelectronic applications, focusing on bandgap tunability. The current limitations and challenges in advancing and realizing QD-based optoelectronic devices are also discussed. Quantum dot ; Band gap ; Materials science ; Optoelectronics ; Engineering physics ; Nanotechnology ; Physics Quantum Dots Synthesis And Properties ; Advanced Memory and Neural Computing ; Nanowire Synthesis and Applications
Authors: Puck van Gerwen | Ksenia R. Briling | Yannick Calvino Alonso | Malte Franke | Clémence Corminbœuf
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based models to methods based on the three-dimensional structure of reactants and products. In tandem, many representations have been developed to predict experimental targets, which may hold promise for barrier prediction as well. Here, we bring together all of these efforts and benchmark various methods (Morgan fingerprints, the DRFP, the CGR representation-based Chemprop, SLATM<sub><i>d</i></sub>, <i>B</i><sup>2</sup><i>R</i><sub><i>l</i></sub><sup>2</sup>, EquiReact and language model BERT + RXNFP) for the prediction of computed activation barriers on three diverse datasets. Benchmarking ; Computer science ; Natural language processing ; Artificial intelligence ; Business Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Sameh O. Abdellatif | Ziad Khalifa
Source: Journal of Materials Science Materials in Electronics (article, 2024-03-01)
Field: Materials Science — Polymers and Plastics

Exploring the morphological surface resistance and optical absorption of thin black carbon nanotube films for electronic and optoelectronic devices Abstract This study investigates the optical and electrical properties of thin black films of carbon nanotubes (CNTs) fabricated under various conditions to explore their potential integration as either a perfect broadband absorber or enhanced counter electrode. The study involves SEM measurements, surface resistance measurements, and UV–Vis. spectrometer analysis. The results show that the CNT thin films exhibit high electrical conductivity and strong light absorption across various wavelengths. Optically, we investigated the impact of varying the growth temperature and catalyst temperature on the absorption profile of the thin films. The fabricated and deposited CNTs showed broadband absorption spectra, reaching 92.8% of the commercial reference sample, covering both visible and near-infrared spectra. Alternatively, the morphological surface resistance for the CNT thin films recorded agonist commercial CNT samples and FTO-coated glass. An average surface resistance of 20.5 Ω/Sq. Carbon nanotube ; Materials science ; Optoelectronics ; Absorption (acoustics) ; Nanotube ; Thin film ; Nanotechnology ; Composite material Conducting polymers and applications ; Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials
Authors: Sanjay Krishna | Afkham Mir
Source: Energy Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Unlocking the potential of Ti<sub>3</sub>C<sub>2</sub> electrodes: a data-driven capacitance prediction study This study pioneers the use of machine learning to predict Ti 3 C 2 supercapacitor capacitance, evaluating KNN, ANN, and BRR models and uncovering key factors like cation mobility and scan rate that influence performance, with robust accuracy. Capacitance ; Electrode ; Materials science ; Optoelectronics ; Analytical Chemistry (journal) ; Chemistry MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing
Authors: T. Tabakova
Source: Molecules (review, 2024-11-20)
Field: Materials Science — Materials Chemistry

State of the Art and Challenges in Complete Benzene Oxidation: A Review Increased levels and detrimental effects of volatile organic compounds (VOCs) on air quality and human health have become an important issue in the environmental field. Benzene is classified as one of the most hazardous air pollutants among non-halogenated aromatic hydrocarbons with toxic, carcinogenic, and mutagenic effects. Various technologies have been applied to decrease harmful emissions from various sources such as petrochemistry, steel manufacturing, organic chemical, paint, adhesive, and pharmaceutical production, vehicle exhausts, etc. Catalytic oxidation to CO2 and water is an attractive approach to VOC removal due to high efficiency, low energy consumption, and the absence of secondary pollution. However, catalytic oxidation of the benzene molecule is a great challenge because of the extraordinary stability of its six-membered ring structure. Developing highly efficient catalysts is of primary importance for effective elimination of benzene at low temperatures. This review aims to summarize and discuss some recent advances in catalyst composition and preparation strategies. Advantages and disadvantages of using noble metal-based catalysts and transition metal oxide-based catalysts are addressed. Effects of some crucial factors such as catalyst support nature, metal particle size, electronic state of active metal, redox properties, reactivity of lattice oxygen and surface adsorbed oxygen on benzene removal are explored. Thorough elucidation of reaction mechanisms in benzene oxidation is a prerequisite to develop efficient catalysts. Benzene oxidation mechanisms are analyzed based on in situ catalyst characterization, reaction kinetics, and theoretical simulation calculations. Considering the role of oxygen vacancies in improving catalytic performance, attention is given to oxygen defect engineering. Catalyst deactivation due to coexistence of water vapor and other pollutants, e.g., sulfur compounds, is discussed. Future research directions for rational design of catalysts for complete benzene oxidation are provided. Benzene ; State (computer science) ; Oxidation state ; Chemistry ; Political science ; Computer science ; Organic chemistry ; Catalysis Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Sina S. Jamali | Yanfang Wu | A.M. Homborg | Serge G. Lemay | J. Justin Gooding
Source: Current Opinion in Electrochemistry (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Interpretation of stochastic electrochemical data Stochastic electrochemical measurement has come of age as a powerful analytical tool in corrosion science, electrophysiology, and single-entity electrochemistry. It relies on the fundamental trait that most electrochemical processes are stochastic and discrete in nature. Stochastic measurement of a single entity probes the charge transfer from a few or even one electroactive species. In corrosion, the stochastic measurements capture either the average amplitude/frequency of many events taking place spontaneously or probe discrete transients, signifying localized dissolution. The measurement principles vary in corrosion, single-entity, and electrophysiology, yet the main quantifiable values are commonly the frequency and amplitude of events. This perspective delves into the methodologies for the analysis and deconvolution of stochastic signals in electrochemistry. Ranging from visual assessment of transients to time/frequency analyses of the data and state-of-the-art machine learning, these methodologies mainly aim at identifying patterns, singular events, and rates of electrochemical processes from stochastic signals. Deconvolution ; Electrochemistry ; Stochastic modelling ; Stochastic process ; Interpretation (philosophy) ; Amplitude ; Computer science ; Perspective (graphical) ; Biological system ; Electrode ; Artificial intelligence ; Mathematics ; Chemistry ; Algorithm ; Physics ; Statistics ; Optics Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Shohei Tada | Masaru Kondo | Tatsuya Joutsuka
Source: ChemCatChem (review, 2024-04-11)
Field: Materials Science — Materials Chemistry

Oxide Solid–Solution Catalysts with Good Redox Properties for Liquid–Phase Aerobic Additive–Free Oxidation: A Review Abstract In this review, we discuss liquid–phase redox reactions using oxide solid–solution catalysts. These oxide solid solutions are readily prepared by introducing various elements into the foundational metal oxide template. Doping with metal species leads to the formation of [MO x ] clusters with unique coordination structures, which is a remarkable feature that deserves attention. Consequently, oxide solid solutions exhibit catalytic capabilities that extend beyond those of conventional metal–oxide catalysts. Notably, these [MO x ] clusters occasionally exhibit exceptional redox activities that can be used to catalyze liquid–phase redox reactions. Hence, we conjecture that a connection exists between catalyst structure and activity. This review delves into oxide solid–solution catalysts through the lenses of organic chemistry, solid catalysts, and computational chemistry, thereby collectively shaping our understanding and prospects in this field. Catalysis ; Redox ; Oxide ; Inorganic chemistry ; Metal ; Chemistry ; Phase (matter) ; Heterogeneous catalysis ; Materials science ; Chemical engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Polyoxometalates: Synthesis and Applications
Authors: Tim Rensmeyer | Ben Craig | Denis Kramer | Oliver Niggemann
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

High accuracy uncertainty-aware interatomic force modeling with equivariant Bayesian neural networks We demonstrate, that by using a novel adaptive step size method, high-quality Bayesian neural network inference via Markov chain sampling becomes practically viable for equivariant neural network architectures without a cold posterior effect. Equivariant map ; Bayesian probability ; Artificial neural network ; Computer science ; Statistical physics ; Artificial intelligence ; Physics ; Mathematics Machine Learning in Materials Science ; Force Microscopy Techniques and Applications ; Robot Manipulation and Learning
Authors: Marwa Souissi | Sabrine Chaouch | Ali Moussa | Hatem Dhaouadi
Source: Scientific Reports (article, 2024-01-23)
Field: Materials Science — Polymers and Plastics

Dyeing of advanced denim fabrics (blend of cotton/bicomponent polyester filaments) using different processes and artificial intelligence method Denim clothes are the must-have items of clothing around the world. This kind of fabrics is evolving with the increasing consumer demand in order to keep its place as a versatile article. In this context, this paper contributes to the development and dyeing of a new blend fabric made of cotton fibers and bicomponent polyester filaments (PET/PTT). A comparative study between the mechanical and thermal properties of this fabric and conventional fabrics has confirmed the great interest to use bicomponent (PET/PTT) filaments in the manufacture of denim fabrics; these bicomponent filaments allow to give to wearer the desired elasticity and comfort. For dyeing (cotton/bicomponent polyester filaments) blend fabric, three different processes, using reactive and disperse dyes, were tested and analyzed. These dyeing processes are: two-baths/two-phases, one-bath/two-phases, and one-bath/one-phase processes. In addition, in order to obtain uniform shades between cotton fibers dyed with reactive dyes and bicomponent polyester filaments dyed with disperse dyes, an ant colony algorithm was elaborated to predict the optimal dye recipes. By observing obtained results, the developed algorithm is very effective; it allows to find the combination of reactive dyes necessary to achieve the same shade obtained by the disperse dyes with very small color differences between the two components and without having to make corrections mainly for the one-bath/two-phases process. Indeed, dyeing using the two processes (two baths/two phases and one bath/two phases) presents the best values of color yield (K/S) with almost similar results (ΔE<sub>CMC(2:1)</sub> < < 1). For the one-bath/one-phase process, it presents less significant results; We can observe ΔE<sub>CMC(2:1)</sub> greater than 1 in certain shades. This is due to the strongly pH value (basic pH of 11) of reactive dyeing. Dyeing ; Polyester ; Denim ; Materials science ; Textile ; Polymer science ; Composite material ; Disperse dye ; Synthetic fiber ; Reactive dye ; Fiber Textile materials and evaluations ; Dyeing and Modifying Textile Fibers ; Color perception and design
Authors: E.San Jose | Mónica de la Viuda | Javier Carmona | Cenit Soto | Laura Palacio | Pedro Prádanos | Antonio Hernández | Alberto Tena
Source: Green Chemistry (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Green dipolar aprotic solvents for the dynamic polycondensation of high-performance polyimide membranes Guidelines for the evaluation of green solvents were revisited and integrated into a decision diagram. GVL, Cyrene™, DMC, NOP, DEC, DMI, GBL, NBP, Rhodiasolv® PolarClean, and DMSO showed the potential to substitute hazardous polar aprotic solvents. Polyimide ; Membrane ; Condensation polymer ; Materials science ; Chemical engineering ; Polymer chemistry ; Dipole ; Organic chemistry ; Chemistry ; Polymer ; Engineering ; Layer (electronics) Synthesis and properties of polymers ; Membrane Separation and Gas Transport ; Dielectric materials and actuators
Authors: Shaolou Wei | Yan Ma | Dierk Raabe
Source: Science Advances (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Reactive vapor-phase dealloying-alloying turns oxides into sustainable bulk nano-structured porous alloys For millennia, alloying has been the greatest gift from metallurgy to humankind: a process of mixing elements, propelling our society from the Bronze Age to the Space Age. Dealloying, by contrast, acts like a penalty: a corrosive counteracting process of selectively removing elements from alloys or compounds, degrading their structural integrity over time. We show that when these two opposite metallurgical processes meet in a reactive vapor environment, profound sustainable alloy design opportunities become accessible, enabling bulk nanostructured porous alloys directly from oxides, with zero carbon footprint. We introduce thermodynamically well-grounded treasure maps that turn the intuitive opposition between alloying and dealloying into harmony, facilitating a quantitative approach to navigate synthesis in such an immense design space. We demonstrate this alloy design paradigm by synthesizing nanostructured Fe-Ni-N porous martensitic alloys fully from oxides in a single solid-state process step and substantiating the critical kinetic processes responsible for the desired microstructure. Materials science ; Alloy ; Microstructure ; Porosity ; Metallurgy ; Chemical engineering ; Nanotechnology ; Composite material Nanoporous metals and alloys ; Anodic Oxide Films and Nanostructures ; Electrocatalysts for Energy Conversion
Authors: Kaoru Hisama | Ksenia V. Bets | Nitant Gupta | Ryo Yoshikawa | Yongjia Zheng | Shuhui Wang | Ming Liu | Rong Xiang | Keigo Otsuka | Shohei Chiashi | Boris I. Yakobson | Shigeo Maruyama
Source: ACS Nano (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes Recent advances in low-dimensional materials have enabled the synthesis of single-walled carbon nanotubes encapsulated in hexagonal boron nitride (BN) nanotubes (SWCNT@BNNT), creating one-dimensional van der Waals (vdW) heterostructures. However, controlling the quality and crystallinity of BNNT on the surface of SWCNTs using chemical vapor deposition (CVD) remains a challenge. To better understand the growth mechanism of the BNNT in SWCNT@BNNT, we conducted molecular dynamics (MD) simulations using empirical potentials. The simulation results suggest that spontaneous BN nucleation is unlikely to occur on the outer surface of the SWCNT when we assume only vdW interaction between the BN and SWCNT layers. However, we observe the elongation of the BNNT when a short BNNT is provided as a seed nucleus on the SWCNT. This grown BNNT structure, with its sharply cut edges, aligns with experimental observations made using transmission electron microscopy (TEM). Moreover, the edge-reconstruction process favors zigzag B edges, which exhibit low edge energy according to the ReaxFF potential. Our simulation successfully provides insights into the catalyst-free growth process of this one-dimensional vdW heterostructure. Carbon nanotube ; Materials science ; Boron nitride ; Catalysis ; Molecular dynamics ; Elongation ; Nanotechnology ; Selective chemistry of single-walled nanotubes ; Boron ; Chemical engineering ; Optical properties of carbon nanotubes ; Nanotube ; Composite material ; Chemistry ; Computational chemistry ; Organic chemistry Graphene research and applications ; Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials
Authors: Stewart F. Parker
Source: ChemPlusChem (review, 2024-11-11)
Field: Chemistry — Spectroscopy

The Analysis of Vibrational Spectra: Past, Present and Future Vibrational spectroscopy can be said to have started with the seminal work of Coblentz in the 1900s, who recorded the first recognisable infrared spectra. Today, vibrational spectroscopy is ubiquitous and there are many ways to measure a vibrational spectrum. But this is usually only the first step, almost always there is a need to assign the resulting spectra: "what property of the system results in a feature at this energy"? How this question has been answered has changed over the last century, as our understanding of the fundamental physics of matter has evolved. In this Perspective, I will present my view of how the analysis of vibrational spectra has evolved over time. The article is divided into three sections: past, present and future. The "past" section consists of a very brief history of vibrational spectroscopy. The "present" is centered around ab initio studies, particularly with density functional theory (DFT) and I will describe how this has become almost routine. For the "future", I will extrapolate current trends and also speculate as to what might come next. Spectral line ; Chemistry ; Nanotechnology ; Materials science ; Physics ; Astronomy Molecular spectroscopy and chirality ; Advanced Physical and Chemical Molecular Interactions ; Spectroscopy and Quantum Chemical Studies
Authors: Muhammad Faizan Ameer | Muzamil Hussain | Kashif Abbas | Muhammad Sufyan | Sami Ullah Khan | Lioua Kolsi
Source: Physica Scripta (review, 2024-12-30)
Field: Materials Science — Materials Chemistry

Graphene and post-transition metal sulfide-based photodetectors for enhanced visible light photodetection: A review Abstract Integrating graphene and post-transition metal sulfides (PTMSs) enables enhanced photodetection in the visible spectrum regime, offering a remarkable strategy for next-generation photodetectors. This review summarizes the various characteristics of graphene/PTMSs-based photodetectors. The multiple aspects of photodetectors such as photodetection mechanism, performance parameters, and strategies for enhancing the properties of graphene-based photodetectors are briefly discussed. The photodetector characteristics of PTMSs and their suitability for integrating with graphene-based structures were highlighted. The performance of various graphene/PTMSs photodetectors was analyzed. This review will help optimize the integration of the properties of innovative graphene/PTMS structures. Photodetection ; Photodetector ; Graphene ; Materials science ; Optoelectronics ; Visible spectrum ; Nanotechnology 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials