jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M.A. Deyab | Q. Mohsen | Omnia A. A. El‐Shamy
Source: Scientific Reports (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Experimental and theoretical simulations to examine the influence of nonionic surfactant on the corrosion control of mild steel in hydrochloric acid The increasing demand for corrosion prevention strategies that are both effective and sustainable is part of the research the background. Nonionic surfactants offer a potential replacement for traditional corrosion inhibitors. These surfactants are well-known for their low toxicity and biodegradability. The research involved conducting experimental tests (such as weight loss, polarization and impedance spectroscopy) and theoretical computations to investigate the role of nonionic surfactant (polyoxyethylene (7) tribenzyl phenyl ether) (PETPE) in controlling the corrosion of mild steel in hydrochloric acid (1.0 M HCl) environment. The results of the study demonstrated that PETPE exhibited significant corrosion inhibition properties for mild steel in HCl solution. The inhibition efficiency of PETPE was found to increase with increasing PETPE concentration. PETPE is an excellent corrosion inhibitor because it significantly reduces the rate of corrosion, as seen by the notable inhibition efficiency result (95.4%) at a relatively low dose of PETPE (100 ppm). Thermodynamic studies were used to discuss the fundamental mechanisms that control PETPE-acid interactions. The adsorption process followed Langmuir adsorption isotherm, indicating a monolayer adsorption of the PETPE on the mild surface. Theoretical computations confirm the strong inhibition behavior of PETPE. The innovative feature of this research is its comprehensive strategy, which integrates experimental studies and theoretical simulations to evaluate the impact of PETPE on the corrosion control of mild steel in hydrochloric acid. The combined effort has the ability to supply valuable knowledge into the mechanisms of corrosion that will lead to the establishment of powerful corrosion control strategies. Hydrochloric acid ; Corrosion ; Pulmonary surfactant ; Nonionic surfactant ; Control (management) ; Chemical engineering ; Materials science ; Chemistry ; Computer science ; Metallurgy ; Engineering ; Artificial intelligence Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Mohammad Saeid Rostami | Mohammad Mehdi Khodaei
Source: Journal of Environmental Health Science and Engineering (article, 2024-01-18)
Field: Chemistry — Organic Chemistry

Preparation and characterization of CS/PAT/ MWCNT@MgAl-LDHs nanocomposite for Cd2+ removal and 4-nitrophenol reduction Nanocomposite ; Characterization (materials science) ; Reduction (mathematics) ; Materials science ; Layered double hydroxides ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Composite material ; Nanotechnology ; Inorganic chemistry ; Mathematics ; Engineering Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Extraction and Separation Processes
Authors: Ekin Esme Bas | Karen Marlenne Garcia Alvarez | Andreas Schneemann | Thomas Heine | Dorothea Golze
Source: Journal of Chemical Theory and Computation (article, 2024-10-21)
Field: Materials Science — Materials Chemistry

Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host–Guest Interactions Layered framework materials, a rapidly advancing class of porous materials, are composed of molecular components stitched together via covalent bonds and are usually synthesized through wet-chemical methods. Computational infrared (IR) and Raman spectra are among the most important characterization tools for this material class. Besides the <i>a priori</i> known spectra of the molecular building blocks and the solvent, they allow for <i>in situ</i> monitoring of the framework formation during synthesis. Therefore, they need to capture the additional peaks from host-guest interactions and the bands from emerging bonds between the molecular building blocks, verifying the successful synthesis of the desired material. In this work, we propose a robust computational framework based on <i>ab initio</i> molecular dynamics (AIMD), where we compute IR and Raman spectra from the time-correlation functions of dipole moments and polarizability tensors, respectively. As a case study, we apply our methodology to a covalent organic framework (COF) material, COF-1, and present its AIMD-computed IR and Raman spectra with and without 1,4-dioxane solvent molecules in its pores. To determine robust settings, we meticulously validate our model and explore how stacking disorder and different methods for computing dipole moments and polarizabilities affect IR and Raman intensities. Using our robust computational protocol, we achieve excellent agreement with experimental data. Furthermore, we illustrate how the computed spectra can be dissected into individual contributions from the solvent molecules, the molecular building blocks of COF-1, and the bonds connecting them. Host (biology) ; Computation ; Computer science ; Spectral line ; Chemical physics ; Physics ; Statistical physics ; Biology ; Algorithm ; Quantum mechanics ; Ecology Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Z.Y. Liu | Yuqiao Su | Yujie Guo | Jing Lin | Shulin Wang | Zeyang Song | Zuoshuai Xi | Hongyi Gao | Lei Shi | Ge Wang
Source: ChemRxiv (preprint, 2024-03-21)
Field: Chemistry — Inorganic Chemistry

Post-Pretraining Large Language Model Enabled Reverse Design of MOFs for Hydrogen Storage Large language models (LLMs) have achieved remarkable performance in general domains, they still face significant challenges when applied to specialized problems in fields like materials science. In this study, we enhance the performance of LLMs in the specific field of metal-organic frameworks (MOFs) for hydrogen storage by employing a post-pretraining approach to customize the LLM with domain-specific learning. By incorporating a comprehensive dataset comprising more than 2,000 MOF structures, over 7,000 related scientific papers, and a corpus exceeding 210 million tokens of specialized materials and chemical knowledge, we developed a domain-specific LLM for MOFs, referred to as MOFs-LLM. Through supervised fine-tuning, we unlocked the potential of MOFs-LLM in various tasks, including performance prediction, inverse design, mechanistic studies and application prospect analysis, with a specific focus on hydrogen storage material design challenges. In the practical application of reverse design, we utilize MOFs-LLM to mutate numerous ligands and select suitable building blocks, resulting in a structural space encompassing more than 100,000 MOFs. A MOF structure with highly promising hydrogen storage performance was ultimately successfully identified. This work effectively demonstrates the successful application of LLMs in a specific material science domain and provides a methodological pathway that can serve as a valuable reference for future research Hydrogen storage ; Computer science ; Hydrogen ; Chemistry Metal-Organic Frameworks: Synthesis and Applications
Authors: Tong Liu | Chao An | Xinyi Jing | Yingchun Li | Zhimao Li | Wensheng Wang | Xinming Ye
Source: Advanced Composites and Hybrid Materials (article, 2024-12-16)
Field: Materials Science — Biomaterials

Enhancement of mechanical and thermal properties of PBSeT copolyester by synthesizing AB-type PBSeT-PLA macromolecules Vicat softening point ; Thermogravimetric analysis ; Materials science ; Differential scanning calorimetry ; Polylactic acid ; Hexamethylene diisocyanate ; Condensation polymer ; Ultimate tensile strength ; Polymer chemistry ; Chemical engineering ; Polyester ; Softening point ; Copolyester ; Melting point ; Composite material ; Polymer ; Polyurethane biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Electrospun Nanofibers in Biomedical Applications
Authors: Michele Tomasini | Martí Gimferrer | Lucia Caporaso | Albert Poater
Source: Inorganic Chemistry (article, 2024-03-20)
Field: Chemistry — Organic Chemistry

Rhenium Alkyne Catalysis: Sterics Control the Reactivity Metathesis reactions, including alkane, alkene, and alkyne metatheses, have their origins in the fundamental understanding of chemical reactions and the development of specialized catalysts. These reactions stand as transformative pillars in organic chemistry, providing efficient rearrangement of carbon-carbon bonds and enabling synthetic access to diverse and complex compounds. Their impact spans industries such as petrochemicals, pharmaceuticals, and materials science. In this work, we present a detailed mechanistic study of the Re(V) catalyzed alkyne metathesis through density functional theory calculations. Our findings are in agreement with the experimental evidence from Jia and co-workers and unveil critical factors governing catalyst performance. Our work not only enhances our understanding of alkyne metathesis but also contributes to the broader landscape of catalytic processes, facilitating the design of more efficient and selective transformations in organic synthesis. Alkyne ; Chemistry ; Alkene ; Catalysis ; Metathesis ; Combinatorial chemistry ; Organic synthesis ; Reactivity (psychology) ; Salt metathesis reaction ; Organic chemistry ; Steric effects Synthetic Organic Chemistry Methods ; Organometallic Complex Synthesis and Catalysis ; Electrocatalysts for Energy Conversion
Authors: A. Chiminelli | I. Radović | Matteo Fasano | Alessandro Fantoni | Manuel Laspalas | Ana Kalinić | Marina Provenzano | M. Fernandes
Source: Sensors (review, 2024-11-30)
Field: Materials Science — Materials Chemistry

Modeling Carbon-Based Nanomaterials (CNMs) and Derived Composites and Devices A review of different modeling techniques, specifically in the framework of carbon-based nanomaterials (CNMs, including nanoparticles such as graphene and carbon nanotubes-CNTs) and the composites and devices that can be derived from them, is presented. The article emphasizes that the overall performance of these materials depends on mechanisms that operate across different time and spatial scales, requiring tailored approaches based on the material type, size, internal structure/configuration, and the specific properties of interest. Far from attempting to cover the entire spectrum of models, this review examines a wide range of analysis and simulation techniques, highlighting their potential use, some of their weaknesses and strengths, and presenting the latest developments and some application examples. In this way, it is shown how modeling can provide key information for tailoring or designing new materials for specific components or systems or to obtain certain functionalities. At the same time, it is revealed to be an area constantly undergoing development and improvement, as evidenced by the progress made by various of these techniques and the new modeling approaches that have emerged in recent years. Nanomaterials ; Composite material ; Materials science ; Carbon fibers ; Composite number ; Computer science ; Nanotechnology Carbon Nanotubes in Composites ; Graphene research and applications ; Fiber-reinforced polymer composites
Authors: Laith Jasim | Uma Reddy N V | P.R. Deepthi | Nijhawan Ginni | Koushal Dhamija | Ankit Meheta
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

RETRACTED: Advancing Surface Hardness and Wear Resistance: Microwave-Assisted Cladding of Ni-TiC Mixture onto SS-304 Following the publication of the Retraction notice , this article was formally retracted on 3 April 2026. Cladding (metalworking) ; Materials science ; Wear resistance ; Hardness ; Microwave ; Metallurgy ; Composite material ; Indentation hardness ; Microstructure ; Engineering Microwave-Assisted Synthesis and Applications ; Advanced materials and composites ; Aluminum Alloys Composites Properties
Authors: Qiaohang Guo | Kepei Chen | Wei Yu | Man Peng | Nuozhou Yi | Zhen Wang | Peidi Zhou | Kaihuai Yang | Fei Han | Mingcen Weng
Source: Polymers (article, 2024-09-17)
Field: Materials Science — Materials Chemistry

Flexible Ti3C2Tx-Polyurethane Electrodes for Versatile Wearable Applications With the development of science and technology, wearable electronics are increasingly widely used in medical, environmental monitoring, and other fields. Thus, the demand for flexible electrodes is increasing. The two-dimensional material Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> has attracted much attention in the manufacture of flexible electrodes due to its excellent mechanical and electrical properties. However, the brittleness of pure Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> films has become a major obstacle for their use as flexible electrodes in wearable devices. Therefore, solving the brittleness problem of flexible electrodes based on Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> while maintaining the excellent performance of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> has become an urgent problem. To solve this problem, Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> was compounded with waterborne polyurethane (WPU), and a Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>-WPU composite film with a hierarchical structure was constructed by evaporation-assisted self-assembly. The Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>-WPU composite film not only retains the excellent electrical conductivity of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (100 S m<sup>-1</sup>) but also has flexibility (20 MJ m<sup>-3</sup>). Furthermore, the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>-WPU composite film is applied to functional devices such as contact pressure sensors and non-contact proximity sensors. Finally, the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>-WPU composite film wearable device demonstrates its practical application potential in the field of wearable devices. Materials science ; Wearable computer ; Electrode ; Electronics ; Wearable technology ; Composite number ; Flexibility (engineering) ; Flexible electronics ; Thermoplastic polyurethane ; Polyurethane ; Nanotechnology ; Composite material ; Computer science ; Elastomer ; Electrical engineering ; Embedded system ; Engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Ferroelectric and Negative Capacitance Devices
Authors: Lingyi Deng | Chenyang Wang | Anqi Xu | Fanglin Zha | Tong Liu | Xuelei Hu | Yao Wang
Source: Catalysts (article, 2024-10-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Environmentally Friendly Biological Activated Carbon Derived from Sugarcane Waste as a Promising Carbon Source for Efficient and Robust Rechargeable Zinc–Air Battery China is one of the largest sugarcane industrial countries in the world, and the annual output of bagasse waste is abundant. Classical incineration, landfill, and other treatment methods are inefficient and seriously harmful to the environment, so it is urgent to develop a new comprehensive utilization of agricultural waste. In this work, the sugarcane waste residue is converted to biological activated carbon (BAC) through a simple pre-carbonization and KOH activation process, which is then mixed with perovskite oxide BaCo0.5Fe0.5O3−δ (BCF) to form BAC/BCF composite air electrode. BAC/BCF assembled rechargeable zinc–air battery (ZAB) exhibits a relatively good output maximum power density of 96 mW·cm−2 and considerable long-term charge–discharge cycle stability over 250 h operation. These results indicate that the BAC derived from sugarcane waste is a promising potential carbon material candidate for ZAB application, which can realize the high-value utilization of agricultural waste in the field of efficient and durable energy storage and conversion devices. Environmentally friendly ; Carbon source ; Waste management ; Carbon fibers ; Environmental science ; Battery (electricity) ; Activated carbon ; Zinc ; Biochemical engineering ; Materials science ; Chemistry ; Engineering ; Metallurgy ; Ecology ; Biology ; Organic chemistry ; Adsorption Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Robert Ruginescu | Cristina Purcărea
Source: Preprints.org (preprint, 2024-09-03)
Field: Materials Science — Biomaterials

Plastic-Degrading Enzymes from Marine Microorganisms and Their Potential Value in Recycling Technologies Since the 2005 discovery of the first enzyme capable of depolymerizing polyethylene terephthalate (PET), an aromatic polyester once thought to be non-biodegradable, extensive research has been undertaken to identify and engineer new biocatalysts for plastic degradation. This effort was directed towards developing efficient enzymatic recycling technologies that could overcome the limitations of mechanical and chemical methods. These enzymes are versatile molecules obtained from microorganisms living in various environments, including soil, compost, surface seawater, and extreme habitats such as hot springs, hydrothermal vents, deep-sea regions, and Antarctic seawater. Among various plastics, PET and polylactic acid (PLA) have been the primary focus of enzymatic depolymerization research, greatly enhancing our knowledge of enzymes that degrade these specific polymers. They often display unique catalytic properties that reflect their particular ecological niches. This review explores recent advancements in marine-derived enzymes that can depolymerize synthetic plastic polymers, emphasizing their structural and functional features that influence the efficiency of these catalysts in biorecycling processes. Current status and future perspectives of enzymatic plastic depolymerization are also discussed, with a focus on the underexplored marine enzymatic resources. Microorganism ; Value (mathematics) ; Business ; Biotechnology ; Environmental science ; Biochemical engineering ; Biology ; Computer science ; Engineering ; Bacteria ; Genetics biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: J. M. Carceller | Bhumika Jayee | Claire G. Page | Daniel G. Oblinsky | Nithin Chintala | Gustavo Mondragón‐Solórzano | Jingzhe Cao | Zayed Alassad | Zheyu Zhang | Nathaniel White | Gregory D. Scholes | Sijia S. Dong | Todd K. Hyster
Source: ChemRxiv (preprint, 2024-03-18)
Field: Chemistry — Organic Chemistry

Engineering a Photoenzyme to Use Red Light Photoenzymatic catalysis is an emerging platform for asymmetric synthesis. In most of these reactions, the protein templates a charge transfer complex between the cofactor and substrate, which absorbs in the blue region of the electromagnetic spectrum. Here, we report the engineering of a photoenzymatic ‘ene’-reductase to utilize red light (620 nm) for a radical cyclization reaction. Mechanistic studies indicate that red light ac-tivity is achieved by introducing a broadly absorbing shoulder off the previously identified cyan absorption feature. Molecular dynamics simulations, docking, and excited-state calculations suggest that red light absorption is a 𝜋→ 𝜋* transition from flavin to the substrate, while the cyan feature is the red-shift of the flavin 𝜋→ 𝜋* transition, which occurs upon substrate binding. Differences in the excitation event help to disfavor alkylation of the flavin cofactor, a pathway for catalyst decomposition observed with cyan light but not red. Flavin group ; Cyan ; Photochemistry ; Chemistry ; Substrate (aquarium) ; Cofactor ; Catalysis ; Physics ; Organic chemistry Radical Photochemical Reactions ; Photoreceptor and optogenetics research ; Microbial Community Ecology and Physiology
Authors: Jaekak Yoo | Doyeon Kim | Mun Seok Jeong | Seung Mi Lee | Jaeseok Kim
Source: The Journal of Physical Chemistry Letters (article, 2024-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Divergent Vibrational Property Induced by an Anomalous Layer Sequence in Two-Dimensional GaPS<sub>4</sub> Recently, various fundamental properties of GaPS<sub>4</sub> such as anisotropy and strain-induced properties have been reported, but the impacts of the stacking sequence in layered materials remain ambiguous. This ambiguity is evident in the inconsistent Raman scattering data reported for GaPS<sub>4</sub>, suggesting a significant influence of stacking order on its physical properties. To demonstrate the discrepancies, this study investigates the vibrational characteristics of 2D GaPS<sub>4</sub> under different stacking sequences using both experimental observations and theoretical models (AA and AB sequences) through density functional theory calculations. The results of our theoretical calculations revealed that the identical stacking sequence structure significantly influences the vibrational configurations of GaPS<sub>4</sub>, which results in divergent configurations of Raman scattering spectra including unidentified Raman peaks. Our study addresses not only the clarification of the ambiguity of experimental observations but also qualitative criteria to evaluate the degree of each stacking sequence. Stacking ; Raman spectroscopy ; Sequence (biology) ; Density functional theory ; Ambiguity ; Raman scattering ; Anisotropy ; Order (exchange) ; Molecular physics ; Crystallography ; Materials science ; Physics ; Chemistry ; Computational chemistry ; Optics ; Nuclear magnetic resonance ; Computer science Crystal Structures and Properties ; 2D Materials and Applications ; High-pressure geophysics and materials
Authors: Ramón Garduño‐Juárez | David O. Tovar-Anaya | Jose Manuel Perez‐Aguilar | Luis Lozano-Aguirre | Rafael A. Zubillaga | Marco Antonio Álvarez-Pérez | Eduardo Villarreal-Ramírez
Source: Preprints.org (preprint, 2024-02-29)
Field: Materials Science — Biomaterials

Molecular Dynamic Simulations for Biopolymers with Biomedical Applications Computational modeling (CM) is a versatile scientific methodology used to examine the properties and behavior of complex systems, such as polymeric materials for biomedical bioengineering. CM has emerged as a primary tool for predicting, setting up, and interpreting experimental results. Integrating in silico and in vitro experiments accelerates scientific advancements, yielding quicker results at a reduced cost. While CM is a mature discipline, its recent prominence in Bio-medical Engineering for biopolymer materials has recently gained prominence. In biopolymer biomedical engineering, CM focuses on three key research areas: A) Computer-aided design (CAD/CAM), B) Finite Element Analysis, and C) Molecular Dynamic Simulations. This review centers on Molecular Dynamics (MD) simulations in biopolymers, analyzing structural, functional, and evolutionary aspects of biomolecular systems over time. MD simulations solve Newton&amp;#039;s equations of motion for all-atom systems, generating spatial trajectories for each atom, providing insights into properties like water absorption on biopolymer surfaces and interactions with solid surfaces, crucial for biomaterial assessment. This review offers readers a comprehensive overview of the diverse applications of Molecular Dynamics (MD) simulations on biopolymers. Furthermore, it emphasizes the flexibility, robustness, and synergistic relationship between in silico and experimental techniques. Molecular dynamics ; Nanotechnology ; Computer science ; Materials science ; Chemistry ; Computational chemistry biodegradable polymer synthesis and properties ; Biomedical and Engineering Education