jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ashwini Verma | Nikhil Wilson | Kavita Joshi
Source: International Journal of Hydrogen Energy (article, 2023-11-06)
Field: Materials Science — Materials Chemistry

Solid state hydrogen storage: Decoding the path through machine learning Hydrogen storage ; Ternary operation ; Hydride ; Hydrogen ; Materials science ; Thermodynamics ; Enthalpy ; Alloy ; Metal ; Dissolution ; Chemistry ; Metallurgy ; Computer science ; Physical chemistry ; Physics Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Catalysis and Hydrodesulfurization Studies
Authors: Çiğdem Altıntaş | Seda Keskın
Source: Materials Today Energy (article, 2023-09-22)
Field: Chemistry — Inorganic Chemistry

On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification Hydrogen (H2) is a promising energy carrier for achieving net zero carbon emissions. Metal organic frameworks (MOFs) and covalent organic frameworks (COFs) have emerged as strong alternatives to traditional porous materials for highly efficient H2 storage and purification applications. With the very rapid and continuous increase in the number and variety of MOFs and COFs, early studies in this field focused on experimental testing of a few types of randomly selected materials have recently evolved into studies combining computational screening of very large material databases with machine learning (ML). In this review, we highlighted the recent trends in merging molecular modeling and ML in the field of MOFs and COFs for H2 storage and purification. After reviewing high-throughput computational screening studies aiming to determine the best material candidates for H2 adsorption and separation, we discussed the recent studies that use ML for extracting hidden structure-performance relations from molecular simulation results to provide new guidelines for the inverse design of novel MOFs. Finally, we addressed the current opportunities and challenges of fusing data science into molecular modeling to speed the development of innovative adsorbent and membrane materials for H2 storage and separation, respectively. Throughput ; Materials science ; Computer science ; Hydrogen storage ; Nanotechnology ; Gas separation ; Metal-organic framework ; Process engineering ; Biochemical engineering ; Adsorption ; Membrane ; Engineering ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Barbara Alejandra Perez | J.V. Jayarama Krishna | Hilal Ezgi Toraman
Source: Chemical Engineering Journal (article, 2023-05-20)
Field: Materials Science — Polymers and Plastics

Insights into co-pyrolysis of polyethylene terephthalate and polyamide 6 mixture through experiments, kinetic modeling and machine learning Polyethylene terephthalate ; Pyrolysis ; Polyamide ; Thermogravimetric analysis ; Activation energy ; Isothermal process ; Kinetic energy ; Materials science ; Polyethylene ; Chemistry ; Analytical Chemistry (journal) ; Polymer chemistry ; Organic chemistry ; Thermodynamics ; Composite material Polymer crystallization and properties ; Thermal and Kinetic Analysis ; Recycling and Waste Management Techniques
Authors: Jiao Chen | Mengqian Zhang | Zijun Xu | Ruoxin Ma | Qingdong Shi
Source: The Science of The Total Environment (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Machine-learning analysis to predict the fluorescence quantum yield of carbon quantum dots in biochar Quantum yield ; Biochar ; Quantum dot ; Photoluminescence ; Fluorescence ; Materials science ; Carbon fibers ; Chemistry ; Analytical Chemistry (journal) ; Pyrolysis ; Nanotechnology ; Physics ; Optoelectronics ; Organic chemistry ; Composite material ; Optics Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Maziar Farshadnia | Ali A. Ensafi | Kimia Zarean Mousaabadi | Behzad Rezaei | Muslum Demi̇r
Source: Scientific Reports (article, 2023-01-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Facile synthesis of NiTe2-Co2Te2@rGO nanocomposite for high-performance hybrid supercapacitor The design of bimetallic tellurides that exhibit excellent electrochemical properties remains a huge challenge for high-performance supercapacitors. In the present study, tellurium is consolidated on CoNi<sub>2</sub>@rGO for the first time, to synthesize NiTe<sub>2</sub>-Co<sub>2</sub>Te<sub>2</sub>@rGO nanocomposite by using a facile hydrothermal method. As-prepared NiTe<sub>2</sub>-Co<sub>2</sub>Te<sub>2</sub>@rGO nanocomposite was characterized by EDS, TEM, FESEM, Raman, BET, XRD, and XPS techniques to prove the structural transformation. Upon the electrochemical characterization, NiTe<sub>2</sub>-Co<sub>2</sub>Te<sub>2</sub>@rGO has notably presented numerous active sites and enhanced contact sites with the electrolyte solution during the faradic reaction. The as-prepared nanocomposite reveals a specific capacity of 223.6 mAh g<sup>-1</sup> in 1.0 M KOH at 1.0 A g<sup>-1</sup>. Besides, it could retain 89.3% stability after 3000 consecutive galvanostatic charge-discharge cycles at 1.0 A g<sup>-1</sup> current density. The hybrid supercapacitor, fabricated by activated carbon as an anode site, and NiTe<sub>2</sub>-Co<sub>2</sub>Te<sub>2</sub>@rGO as a cathode site, presents a potential window of 1.60 V with an energy density of 51 Wh kg<sup>-1</sup> and a power density of 800 W kg<sup>-1</sup>; this electrode is capable of lighting up two red LED lamps and a yellow LED lamp for 20 min, which is connected in parallel. The present work opens new avenues to design and fabrication of nanocomposite electrode materials in the field of supercapacitors. Supercapacitor ; Nanocomposite ; Materials science ; Graphene ; Nanotechnology ; Chemistry ; Electrochemistry ; Electrode Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Boris Kozinsky | Albert Musaelian | Anders Johansson | Simon Batzner
Source:  (article, 2023-11-11)
Field: Materials Science — Materials Chemistry

Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size This work brings the leading accuracy, sample efficiency, and robustness of deep equivariant neural networks to the extreme computational scale. This is achieved through a combination of innovative model architecture, massive parallelization, and models and implementations optimized for efficient GPU utilization. The resulting Allegro architecture bridges the accuracy-speed tradeoff of atomistic simulations and enables description of dynamics in structures of unprecedented complexity at quantum fidelity. To illustrate the scalability of Allegro, we perform nanoseconds-long stable simulations of protein dynamics and scale up to a 44-million atom structure of a complete, all-atom, explicitly solvated HIV capsid on the Perlmutter supercomputer. We demonstrate excellent strong scaling up to 100 million atoms and 70% weak scaling to 5120 A100 GPUs. Scalability ; Scaling ; Computer science ; Robustness (evolution) ; Computational science ; Supercomputer ; Parallel computing ; Molecular dynamics ; Speedup ; Implementation ; Statistical physics ; Algorithm ; Computer engineering ; Computational chemistry ; Physics ; Mathematics ; Chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Topic Modeling
Authors: Soumya Rajpal | Prashant Mishra | Boris Mizaikoff
Source: International Journal of Molecular Sciences (review, 2023-04-05)
Field: Chemistry — Analytical Chemistry

Rational In Silico Design of Molecularly Imprinted Polymers: Current Challenges and Future Potential The rational design of molecularly imprinted polymers has evolved along with state-of-the-art experimental imprinting strategies taking advantage of sophisticated computational tools. In silico methods enable the screening and simulation of innovative polymerization components and conditions superseding conventional formulations. The combined use of quantum mechanics, molecular mechanics, and molecular dynamics strategies allows for macromolecular modelling to study the systematic translation from the pre- to the post-polymerization stage. However, predictive design and high-performance computing to advance MIP development are neither fully explored nor practiced comprehensively on a routine basis to date. In this review, we focus on different steps along the molecular imprinting process and discuss appropriate computational methods that may assist in optimizing the associated experimental strategies. We discuss the potential, challenges, and limitations of computational approaches including ML/AI and present perspectives that may guide next-generation rational MIP design for accelerating the discovery of innovative molecularly templated materials. Molecularly imprinted polymer ; Rational design ; Computer science ; In silico ; Molecular imprinting ; Biochemical engineering ; Nanotechnology ; Computational model ; Artificial intelligence ; Materials science ; Chemistry ; Engineering Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications
Authors: Ying Wang | Yong Wang | Lawrence Yoon Suk Lee | Kwok‐Yin Wong
Source: Nanoscale (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

An emerging direction for nanozyme design: from single-atom to dual-atomic-site catalysts Nanozymes, a new class of functional nanomaterials with enzyme-like characteristics, have recently made great achievements and have become potential substitutes for natural enzymes. In particular, single-atomic nanozymes (Sazymes) have received intense research focus on account of their versatile enzyme-like performances and well-defined spatial configurations of single-atomic sites. More recently, dual-atomic-site catalysts (DACs) containing two neighboring single-atomic sites have been explored as next-generation nanozymes, thanks to the flexibility in tuning active sites by various combinations of two single-atomic sites. This minireview outlines the research progress of DACs in their synthetic approaches and the latest characterization techniques highlighting a series of representative examples of DAC-based nanozymes. In the final remarks, we provide current challenges and perspectives for developing DAC-based nanozymes as a guide for researchers who would be interested in this exciting field. Nanotechnology ; Flexibility (engineering) ; Dual (grammatical number) ; Nanomaterials ; Computer science ; Catalysis ; Chemistry ; Materials science Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Mohammad Reza Moradi | Alireza Torkashvand | Hamid Ramezanipour Penchah | Ahad Ghaemi
Source: Scientific Reports (article, 2023-06-06)
Field: Materials Science — Materials Chemistry

Amine functionalized benzene based hypercrosslinked polymer as an adsorbent for CO2/N2 adsorption In this work, benzene based hypercrosslinked polymer (HCP) as an adsorbent was modified using amine group to enhance CO<sub>2</sub> uptake capability and selectivity. Based on BET analysis result, the HCP and the modified HCP provide surface area of 806 (m<sup>2</sup> g<sup>-1</sup>) and micropore volume of 453 (m<sup>2</sup> g<sup>-1</sup>) and 0.19 (cm<sup>3</sup> g<sup>-1</sup>) and 0.14 (cm<sup>3</sup> g<sup>-1</sup>), respectively. The CO<sub>2</sub> and N<sub>2</sub> gases adsorption were performed in a laboratory scale reactor at a temperature between 298 and 328 K and pressure up to 9 bar. The experimental data were evaluated using isotherm, kinetic and thermodynamic models to identify the absorbent behavior. The maximum CO<sub>2</sub> adsorption capacity at 298 K and 9 bar was obtained 301.67 (mg g<sup>-1</sup>) for HCP and 414.41 (mg g<sup>-1</sup>) for amine modified HCP. The CO<sub>2</sub> adsorption thermodynamic parameters assessment including enthalpy changes, entropy changes, and Gibbs free energy changes at 298 K were resulted - 14.852 (kJ mol<sup>-1</sup>), - 0.024 (kJ mol<sup>-1</sup> K<sup>-1</sup>), - 7.597 (kJ mol<sup>-1</sup>) for HCP and - 17.498 (kJ mol<sup>-1</sup>), - 0.029(kJ mol<sup>-1</sup> K<sup>-1</sup>), - 8.9 (kJ mol<sup>-1</sup>) for amine functionalized HCP, respectively. Finally, the selectivity of the samples were calculated at a CO<sub>2</sub>/N<sub>2</sub> composition of 15:85 (v/v) and 43% enhancement in adsorption selectivity at 298 K was obtained for amine modified HCP. Adsorption ; Gibbs free energy ; Amine gas treating ; Selectivity ; Enthalpy ; Microporous material ; Benzene ; Chemistry ; Polymer ; Materials science ; Physical chemistry ; Thermodynamics ; Organic chemistry ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies
Authors: Jessica L. Moore | Nathan Heath Patterson | Jeremy L. Norris | Richard M. Caprioli
Source: Molecular & Cellular Proteomics (review, 2023-05-19)
Field: Chemistry — Spectroscopy

Prospective on Imaging Mass Spectrometry in Clinical Diagnostics Imaging mass spectrometry (IMS) is a molecular technology utilized for spatially driven research, providing molecular maps from tissue sections. This article reviews matrix-assisted laser desorption ionization (MALDI) IMS and its progress as a primary tool in the clinical laboratory. MALDI mass spectrometry has been used to classify bacteria and perform other bulk analyses for plate-based assays for many years. However, the clinical application of spatial data within a tissue biopsy for diagnoses and prognoses is still an emerging opportunity in molecular diagnostics. This work considers spatially driven mass spectrometry approaches for clinical diagnostics and addresses aspects of new imaging-based assays that include analyte selection, quality control/assurance metrics, data reproducibility, data classification, and data scoring. It is necessary to implement these tasks for the rigorous translation of IMS to the clinical laboratory; however, this requires detailed standardized protocols for introducing IMS into the clinical laboratory to deliver reliable and reproducible results that inform and guide patient care. Mass spectrometry imaging ; Mass spectrometry ; Chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Metabolomics and Mass Spectrometry Studies
Authors: Neeraj Kulkarni | Prajakta Rao | Govinda Shivaji Jadhav | B. Kulkarni | Nagaraju Kanakavalli | Shivani Kirad | Sujit Salunke | Vrushali Tanpure | Bichismita Sahu
Source: ACS Omega (review, 2023-01-20)
Field: Materials Science — Biomaterials

Emerging Role of Injectable Dipeptide Hydrogels in Biomedical Applications Owing to their properties such as biocompatibility, tunable mechanical properties, permeability toward oxygen, nutrients, and the ability to hold a significant amount of water, hydrogels have wide applications in biomedical research. They have been engaged in drug delivery systems, 3D cell culture, imaging, and extracellular matrix (ECM) mimetics. Injectable hydrogels represent a major subset of hydrogels possessing advantages of site-specific conformation with minimal invasive techniques. It preserves the inherent properties of drug/biomolecules and is devoid of any side effects associated with surgery. Various polymeric materials utilized in developing injectable hydrogels are associated with the limitations of toxicity, immunogenicity, tedious manufacturing processes, and lack of easy synthetic tunability. Peptides are an important class of biomaterials that have interesting properties such as biocompatibility, stimuli responsiveness, shear thinning, self-healing, and biosignaling. They lack immunogenicity and toxicity. Therefore, numerous peptide-based injectable hydrogels have been explored in the past, and a few of them have reached the market. In recent years, minimalistic dipeptides have shown their ability to form stable hydrogels through cooperative noncovalent interactions. In addition to inherent properties of lengthy peptide-based injectable hydrogels, dipeptides have the unique advantages of low production cost, high synthetic accessibility, and higher stability. Given the instances of expanding significance of injectable peptide hydrogels in biomedical research and an emerging recent trend of dipeptide-based injectable hydrogels, a timely review on dipeptide-based injectable hydrogels shall highlight various aspects of this interesting class of biomaterials. This concise review that focuses on the dipeptide injectable hydrogel may stimulate the current trends of research on this class of biomaterial to translate its significance as interesting products for biomedical applications. Self-healing hydrogels ; Biocompatibility ; Dipeptide ; Nanotechnology ; Drug delivery ; Cell encapsulation ; Tissue engineering ; Biomolecule ; Materials science ; Chemistry ; Biomedical engineering ; Peptide ; Medicine ; Biochemistry ; Organic chemistry ; Polymer chemistry Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Advanced Drug Delivery Systems
Authors: M.A. Mousa | Hanaa H. Abdel-Rahman | Mamdouh A. Fahmy | Dina G. Ebrahim | Amira Hossam Eldin Moustafa
Source: Scientific Reports (article, 2023-08-08)
Field: Materials Science — Materials Chemistry

Pure and doped carbon quantum dots as fluorescent probes for the detection of phenol compounds and antibiotics in aquariums The resulting antibiotic residue and organic chemicals from continuous climatic change, urbanization and increasing food demand have a detrimental impact on environmental and human health protection. So, we created a unique B, N-CQDs (Boron, Nitrogen doping carbon quantum dots) based fluorescent nanosensor to investigate novel sensing methodologies for the precise and concentrated identification of antibiotics and phenol derivatives substances to ensure that they are included in the permitted percentages. The as-prepared highly fluorescent B, N-CQDs had a limited range of sizes between 1 and 6 nm and average sizes of 2.5 nm in our study. The novel B, N-CQDs showed high sensitivity and selectivity for phenolic derivatives such as hydroquinone, resorcinol, and para aminophenol, as well as organic solvents such as hexane, with low detection limits of 0.05, 0.024, 0.032 and 0.013 µM respectively in an aqueous medium. The high fluorescence B, N-CQDs probes were examined using transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and UV/VIS spectroscopy. The outcomes were compared to carbon quantum dots (CQDs) previously generated from Urea. Fluorescence ; Fourier transform infrared spectroscopy ; Phenol ; Hydroquinone ; Aqueous solution ; Quantum dot ; Carbon fibers ; Resorcinol ; Nuclear chemistry ; Chemistry ; Carbon quantum dots ; Materials science ; Nanotechnology ; Chemical engineering ; Organic chemistry Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Nishant Kumar | Ashutosh Upadhyay‬ | Shruti Shukla | Vivek K. Bajpai | Marek Kieliszek | Ajay Yadav | Vighnesh Kumaravel
Source: Journal of Food Measurement & Characterization (article, 2023-12-22)
Field: Materials Science — Biomaterials

Next generation edible nanoformulations for improving post-harvest shelf-life of citrus fruits Abstract Citrus is one of the most widely grown fruits globally, because of its remarkable organoleptic features, nutritional content and bioactive ingredients. Microbial spoilage and other factors such as physiological disorder, mechanical and physical damage, and fruit senescence are the major factors of postharvest loss to citrus industry. The postharvest losses in citrus are directly have negative impcats on the economy, environment and healths due to production of carbon emission gases. The fungal pathogens such as Penicillium digitatum , Penicillium italicum and Geotrichum candidum are the major cause of postharvest spoilage in citrus fruits. These pathogens produce different mycotoxins such as citrinin, patulin, and tremorgenic. These mycotoxins are secondary metabolites of molds; they employ toxic effects on the healths. The acuteness of mytoxin on toxicity is dependings on the extent exposure, age and nutritional status of individual. The toxicity of mytoxins are directly related to the food safety and health concern including damage DNA, kidney damage, mutation in RNA/DNA, growth impairment in childs and immune system etc. Several attempts have been made to extend the shelf-life of citrus fruits by controlling physiological decay and fungal growth which has got limited success. In recent years, nanotechnology has emerged as a new strategy for shelf life prevention of citrus fruits. The biopolymer based nano-formulations functionalized with active compounds have shown promising results in maintaining the postharvest quality attributes of fruits and vegetables by retarding the moisture loss and oxidation. This review exclusively discloses the postharvest losses in citrus fruits and their causes. In addition, the use of biopolymer based nanoformulations functionalized with active agents and their developing technologies have been also discussed briefly. The effects of nano-formulation technologies on the postharvest shelf life of citrus is also described.The finding of this review also suggest that the natural biopolymers and bioactive compounds can be used for developing nanoformulations for extending the shelf-life of citrus fruits by minimizing the fungal growth and as an alternatives of fungicides. Postharvest ; Food spoilage ; Penicillium italicum ; Shelf life ; Food science ; Biology ; Penicillium digitatum ; Mycotoxin ; Citrinin ; Penicillium ; Horticulture ; Toxicology ; Biotechnology Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Phytochemicals and Antioxidant Activities
Authors: Tong Liu | Yibo Wang | Tairong Kuang
Source: Macromolecular Materials and Engineering (review, 2023-10-15)
Field: Materials Science — Biomaterials

Oriented Porous Polymer Scaffolds in Tissue Engineering: A Comprehensive Review of Preparation Strategies and Applications Abstract The pursuit of effective therapeutic strategies for tissue damage has prompted extensive scholarly investigations worldwide. Tissue engineering has emerged as a prominent approach, particularly through the utilization of artificial scaffolds that closely resemble the natural extracellular matrix (ECM). These scaffolds exhibit multi‐scale topological structures and surface physicochemical properties, which significantly influence cellular behavior, thereby attracting considerable attention from numerous researchers. This comprehensive review is concentrated on the primary techniques employed in the fabrication of biodegradable polymer scaffolds possessing oriented porous structures, and the most recent advancements in tissue engineering research are presented. Significantly, the profound influence of scaffold surface characteristics is underscored on cellular behavior, elucidating the superiority of oriented pore structures over disordered ones in mimicking the distinctive attributes of the ECM. Enhanced cell adhesion, proliferation, and tissue differentiation represent notable advantages associated with oriented porous scaffolds. Additionally, the critical interplay between scaffold structure, performance, and functionalization is emphasized, highlighting the imperative to optimize the clinical application of tissue engineering scaffolds. Scaffold ; Tissue engineering ; Materials science ; Extracellular matrix ; Nanotechnology ; Surface modification ; Adhesion ; Cell adhesion ; Biomedical engineering ; Chemical engineering ; Engineering ; Composite material ; Cell biology ; Biology Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials