jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luyao Wang | Youyuan Shi | Jingzhen Jiang | Chan Li | Hengrui Zhang | Xinhui Zhang | Tao Jiang | Liang Wang | Yinyan Wang | Lin Feng
Source: Small (review, 2022-09-14)
Field: Materials Science — Biomaterials

Micro‐Nanocarriers Based Drug Delivery Technology for Blood‐Brain Barrier Crossing and Brain Tumor Targeting Therapy The greatest obstacle to using drugs to treat brain tumors is the blood-brain barrier (BBB), making it difficult for conventional drug molecules to enter the brain. Therefore, how to safely and effectively penetrate the BBB to achieve targeted drug delivery to brain tumors has been a challenging research problem. With the intensive research in micro- and nanotechnology in recent years, nano drug-targeted delivery technologies have shown great potential to overcome this challenge, such as inorganic nanocarriers, organic polymer-carriers, liposomes, and biobased carriers, which can be designed in different sizes, shapes, and surface functional groups to enhance their ability to penetrate the BBB and targeted drug delivery for brain tumors. In this review, the composition and overcoming patterns of the BBB are detailed, and then the hot research topics of drug delivery carriers for brain tumors in recent years are summarized, and their mechanisms of action on the BBB and the factors affecting drug delivery are described in detail, and the effectiveness of targeted therapy for brain tumors is evaluated. Finally, the challenges and dilemmas in developing brain tumor drug delivery systems are discussed, which will be promising in the future for targeted drug delivery to brain tumors based on micro-nanocarriers technology. Nanocarriers ; Drug delivery ; Blood–brain barrier ; Targeted drug delivery ; Drug ; Brain tumor ; Medicine ; Nanotechnology ; Liposome ; Drug carrier ; Brain cancer ; Pharmacology ; Materials science ; Cancer ; Central nervous system ; Pathology ; Internal medicine Nanoparticle-Based Drug Delivery ; Glioma Diagnosis and Treatment ; Nanoplatforms for cancer theranostics
Authors: A. Malvandi | Ragya Kapoor | Hao Feng | Mohammed Kamruzzaman
Source: Infrared Physics & Technology (article, 2022-02-12)
Field: Chemistry — Analytical Chemistry

Non-destructive measurement and real-time monitoring of apple hardness during ultrasonic contact drying via portable NIR spectroscopy and machine learning Ultrasonic sensor ; Materials science ; Spectroscopy ; Acoustics ; Nondestructive testing ; Environmental science ; Composite material ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Food Drying and Modeling
Authors: Andre Baldermann | Santanu Banerjee | György Czuppon | Martin Dietzel | Juraj Farkaš | Stefan Löhr | Ulrike Moser | Esther Scheiblhofer | Nicky M. Wright | Thomas Zack
Source: Nature Communications (article, 2022-03-22)
Field: Materials Science — Biomaterials

Impact of green clay authigenesis on element sequestration in marine settings Retrograde clay mineral reactions (reverse weathering), including glauconite formation, are first-order controls on element sequestration in marine sediments. Here, we report substantial element sequestration by glauconite formation in shallow marine settings from the Triassic to the Holocene, averaging 3 ± 2 mmol·cm<sup>-</sup>²·kyr<sup>-1</sup> for K, Mg and Al, 16 ± 9 mmol·cm<sup>-</sup>²·kyr<sup>-1</sup> for Si and 6 ± 3 mmol·cm<sup>-</sup>²·kyr<sup>-1</sup> for Fe, which is ~2 orders of magnitude higher than estimates for deep-sea settings. Upscaling of glauconite abundances in shallow-water (0-200 m) environments predicts a present-day global uptake of ~≤ 0.1 Tmol·yr<sup>-1</sup> of K, Mg and Al, and ~0.1-0.4 Tmol·yr<sup>-1</sup> of Fe and Si, which is ~half of the estimated Mesozoic elemental flux. Clay mineral authigenesis had a large impact on the global marine element cycles throughout Earth's history, in particular during 'greenhouse' periods with sea level highstand, and is key for better understanding past and present geochemical cycling in marine sediments. Glauconite ; Geology ; Weathering ; Cycling ; Mineral ; Geochemistry ; Earth science ; Mineralogy ; Chemistry ; Archaeology Clay minerals and soil interactions ; Geochemistry and Elemental Analysis ; Groundwater and Isotope Geochemistry
Authors: Laurie A. Loevner | Balint Kolumban | Gábor Hutóczki | Katarzyna Dziadziuszko | Dániel Bereczki | Attila G. Bagó | Anna Pichiecchio
Source: Investigative Radiology (article, 2022-12-19)
Field: Materials Science — Materials Chemistry

Efficacy and Safety of Gadopiclenol for Contrast-Enhanced MRI of the Central Nervous System Gadopiclenol at 0.05 mmol/kg is not inferior to gadobutrol at 0.1 mmol/kg for MRI of the CNS, confirming that gadopiclenol can be used at half the gadolinium dose used for other GBCAs to achieve similar clinical efficacy. Gadobutrol ; Medicine ; Confidence interval ; Magnetic resonance imaging ; Context (archaeology) ; Nuclear medicine ; Gadolinium ; Radiology ; Randomized controlled trial ; Lesion ; Contrast (vision) ; Interquartile range ; Surgery ; Internal medicine ; Chemistry Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; MRI in cancer diagnosis
Authors: Riki Subagyo | Hellna Tehubijuluw | Wahyu Prasetyo Utomo | Hamdan Dwi Rizqi | Yuly Kusumawati | Hasliza Bahruji | Didik Prasetyoko
Source: Arabian Journal of Chemistry (article, 2022-02-03)
Field: Chemistry — Organic Chemistry

Converting red mud wastes into mesoporous ZSM-5 decorated with TiO2 as an eco-friendly and efficient adsorbent-photocatalyst for dyes removal Red mud wastes have been converted into mesoporous zeolite socony mobile-5 (ZSM-5) followed by deposited titanium dioxide (TiO2) nanoparticles to generate synergy adsorption-photodegradation for removal of dye removal in waste water. The amount of TiO2 loading was varied to achieve optimum photocatalytic activity while maintaining the mesoporosity and high surface area of ZSM-5. Sol-gel method facilitated the formation of anatase TiO2 on the ZSM-5. The fourier transform infrared spectra clarified the formation of Si–O–Ti at 957 cm−1 by the exchanging the hydrogen ion with titanium ion, which proved by decreasing the absorption band of Si–OH and Si–O interaction at 964 and 944 cm−1, respectively. Sol-gel method also preserved the mesopore diameter of ZSM-5 at 3.5 nm which allow the diffusion of methylene blue (MB) molecules into the pores. However, the surface area and the pore volume were slightly reduced with increasing the TiO2 loading. The adsorption performance of samples showed that the increasing in the TiO2 loading led to the decreasing in the adsorption capacity. All samples showed the suitability towards the pseudo second order kinetic. The Langmuir isotherm was suitable to describe the adsorption mechanism by monolayer adsorption. Mesoporosity of ZSM-5 accelerated the adsorption of dye via the increase of mass transfer in the pore channel which confirmed by the low intercept of intraparticle diffusion model at the first stage. The photocatalytic test showed that 10% TiO2 loading on the ZSM-5 exhibited the highest methylene blue removal followed by 5% and 20% TiO2 loading. Optimization on the amount of photocatalyst and the pH of solution indicated the reaction favoured 1 g L−1 of catalysts and at alkaline pH. 10% TiO2/ZSM-5 also exhibited high stability and reusability up to four reaction cycles. Photocatalytic performance of 10% TiO2/ZSM-5 was further investigated on photodegradation of malachite green and rhodamine B organic dyes, which showed the photocatalytic efficiency of 73 and 88%, respectively. Superoxide radical, hydroxyl radical, and photogenerated electron were identified as the main active species for MB photodegradation based on the reduction of degradation rate following the addition scavenger molecules. Chemistry ; Adsorption ; Mesoporous material ; Photocatalysis ; Methylene blue ; Anatase ; Photodegradation ; Chemical engineering ; Titanium dioxide ; ZSM-5 ; Langmuir adsorption model ; Zeolite ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Molecular sieve ; Catalysis ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Photocatalysis Techniques
Authors: Mohammad R. Thalji | Amal Amin Ibrahim | Kwok Feng Chong | А. В. Солдатов | Gomaa A. M. Ali
Source: Topics in Current Chemistry (review, 2022-08-11)
Field: Materials Science — Biomaterials

Glycopolymer-Based Materials: Synthesis, Properties, and Biosensing Applications Glycopolymer ; Nanotechnology ; Biosensor ; Chemistry ; Biopolymer ; Polymer ; Polymerization ; Materials science ; Organic chemistry biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods
Authors: He Huang | Can Wu | Shiqi Wu | Ruiqun Pan | Lianhua Yin | Xiangyu Jin | Yiwu Pan | Hebing Wang | Xiaojie Yan | Changqing Hong | Wenbo Han | Xinghong Zhang
Source: Chemical Engineering Journal (article, 2022-03-25)
Field: Chemistry — Spectroscopy

Super-flexible, thermostable and superhydrophobic polyimide/silicone interpenetrating aerogels for conformal thermal insulating and strain sensing applications Materials science ; Composite material ; Aerogel ; Silicone ; Composite number ; Polyimide ; Microstructure ; Modulus ; Layer (electronics) Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials ; Silicone and Siloxane Chemistry
Authors: Ziqian Bai | Shiyang Zhu | Yiyao Hu | Peng Yang | Xin Chu | Gang He | Hao Wang | Gong Chen
Source: Nature Communications (article, 2022-10-28)
Field: Chemistry — Organic Chemistry

Synthesis of N-acyl sulfenamides via copper catalysis and their use as S-sulfenylating reagents of thiols Sulfur-heteroatom bonds such as S-S and S-N are found in a variety of natural products and often play important roles in biological processes. Despite their widespread applications, the synthesis of sulfenamides, which feature S-N bonds that may be cleaved under mild conditions, remains underdeveloped. Here, we report a method for synthesis of N-acyl sulfenamides via copper-catalyzed nitrene-mediated S-amidation reaction of thiols with dioxazolones. This method is efficient, convenient, and broadly applicable. Moreover, the resulting N-acetyl sulfenamides are highly effective S-sulfenylation reagents for the synthesis of unsymmetrical disulfides under mild conditions. The S-sulfenylation protocol enables facile access to sterically demanding disulfides that are difficult to synthesize by other means. Reagent ; Combinatorial chemistry ; Sulfur ; Chemistry ; Nitrene ; Catalysis ; Steric effects ; Organic synthesis ; Reaction conditions ; Cysteine ; Heteroatom ; Organic chemistry ; Enzyme ; Ring (chemistry) Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Chemical Synthesis and Reactions
Authors: Manuel Cordova | Edgar A. Engel | Artur Stefaniuk | Federico M. Paruzzo | Albert Hofstetter | Michele Ceriotti | Lyndon Emsley
Source: The Journal of Physical Chemistry C (article, 2022-09-23)
Field: Chemistry — Spectroscopy

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a key bottleneck for NMR crystallography. We recently introduced ShiftML, a machine-learning model of chemical shifts in molecular solids, trained on minimum-energy geometries of materials composed of C, H, N, O, and S that provides rapid chemical shift predictions with density functional theory (DFT) accuracy. Here, we extend the capabilities of ShiftML to predict chemical shifts for both finite temperature structures and more chemically diverse compounds, while retaining the same speed and accuracy. For a benchmark set of 13 molecular solids, we find a root-mean-squared error of 0.47 ppm with respect to experiment for <sup>1</sup>H shift predictions (compared to 0.35 ppm for explicit DFT calculations), while reducing the computational cost by over four orders of magnitude. Chemical shift ; Bottleneck ; Density functional theory ; Benchmark (surveying) ; Molecule ; Materials science ; Chemistry ; Biological system ; Computational chemistry ; Computer science ; Physical chemistry Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; X-ray Diffraction in Crystallography
Authors: Ruimin Ma | Hanfeng Zhang | Jiaxin Xu | Luning Sun | Yoshihiro Hayashi | Ryo Yoshida | Junichiro Shiomi | Jianxun Wang | Tengfei Luo
Source: Materials Today Physics (article, 2022-09-21)
Field: Materials Science — Materials Chemistry

Machine learning-assisted exploration of thermally conductive polymers based on high-throughput molecular dynamics simulations Thermal conductivity ; Materials science ; Polymer ; Conductivity ; Thermal conduction ; Molecular dynamics ; Work (physics) ; Conductive polymer ; Amorphous solid ; Machine learning ; Thermodynamics ; Computer science ; Composite material ; Physics ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Chemistry Machine Learning in Materials Science ; Thermal properties of materials ; Fuel Cells and Related Materials
Authors: Haoyan Huo | Christopher J. Bartel | Tanjin He | Amalie Trewartha | Alexander Dunn | Bin Ouyang | Anubhav Jain | Gerbrand Ceder
Source: Chemistry of Materials (article, 2022-08-05)
Field: Materials Science — Materials Chemistry

Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding of solid-state reaction mechanisms. Here, we demonstrate a machine-learning approach that predicts synthesis conditions using large solid-state synthesis data sets text-mined from scientific journal articles. Using feature importance ranking analysis, we discovered that optimal heating temperatures have strong correlations with the stability of precursor materials quantified using melting points and formation energies (Δ<i>G</i> <sub><i>f</i></sub> , Δ<i>H</i> <sub><i>f</i></sub> ). In contrast, features derived from the thermodynamics of synthesis-related reactions did not directly correlate to the chosen heating temperatures. This correlation between optimal solid-state heating temperature and precursor stability extends Tamman's rule from intermetallics to oxide systems, suggesting the importance of reaction kinetics in determining synthesis conditions. Heating times are shown to be strongly correlated with the chosen experimental procedures and instrument setups, which may be indicative of human bias in the data set. Using these predictive features, we constructed machine-learning models with good performance and general applicability to predict the conditions required to synthesize diverse chemical systems. Rationalization (economics) ; Solid-state ; Materials science ; Nanotechnology ; Computer science ; Artificial intelligence ; Biochemical engineering ; Engineering physics ; Engineering ; Epistemology ; Philosophy Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Luigi Sbailò | Ádám Fekete | Luca M. Ghiringhelli | Matthias Scheffler
Source: npj Computational Materials (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding Abstract We present the Novel-Materials-Discovery (NOMAD) Artificial-Intelligence (AI) Toolkit, a web-browser-based infrastructure for the interactive AI-based analysis of materials-science findable, accessible, interoperable, and reusable (FAIR) data. The AI Toolkit readily operates on the FAIR data stored in the central server of the NOMAD Archive, the largest database of materials-science data worldwide, as well as locally stored, users’ owned data. The NOMAD Oasis, a local, stand-alone server can be also used to run the AI Toolkit. By using Jupyter notebooks that run in a web-browser, the NOMAD data can be queried and accessed; data mining, machine learning, and other AI techniques can be then applied to analyze them. This infrastructure brings the concept of reproducibility in materials science to the next level, by allowing researchers to share not only the data contributing to their scientific publications, but also all the developed methods and analytics tools. Besides reproducing published results, users of the NOMAD AI toolkit can modify the Jupyter notebooks toward their own research work. Interoperability ; Computer science ; Analytics ; World Wide Web ; Data science Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Materials Characterization Techniques
Authors: Shamsuddeen A. Haladu | Nuhu Dalhat Mu’azu | Shaikh A. Ali | Asma M. Elsharif | Nurudeen A. Odewunmi | Hany M. Abd El‐Lateef
Source: Journal of Molecular Liquids (article, 2022-01-24)
Field: Materials Science — Materials Chemistry

Inhibition of mild steel corrosion in 1 M H2SO4 by a gemini surfactant 1,6-hexyldiyl-bis-(dimethyldodecylammonium bromide): ANN, RSM predictive modeling, quantum chemical and MD simulation studies Pulmonary surfactant ; Bromide ; Quantum chemical ; Corrosion ; Chemistry ; Chemical engineering ; Materials science ; Computational chemistry ; Organic chemistry ; Molecule ; Engineering ; Biochemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Surfactants and Colloidal Systems
Authors: Valentine Chikaodili Anadebe | Patrick Chukwudi Nnaji | O.D. Onukwuli | N.A. Okafor | F. E. Abeng | Vitalis Ikenna Chukwuike | Chukwunonso Chukwuzuloke Okoye | Inime Ime Udoh | Maduabuchi Arinzechukwu Chidiebere | Lei Guo | Rakesh Chandra Barik
Source: Journal of Molecular Liquids (article, 2022-01-10)
Field: Materials Science — Materials Chemistry

Multidimensional insight into the corrosion inhibition of salbutamol drug molecule on mild steel in oilfield acidizing fluid: Experimental and computer aided modeling approach Mean squared error ; Artificial neural network ; Adaptive neuro fuzzy inference system ; Adsorption ; Biological system ; Materials science ; Response surface methodology ; Chemistry ; Mathematics ; Computer science ; Fuzzy logic ; Chromatography ; Machine learning ; Statistics ; Fuzzy control system ; Artificial intelligence ; Physical chemistry Corrosion Behavior and Inhibition ; Metal and Thin Film Mechanics ; Concrete Corrosion and Durability
Authors: Özce Durak | Muhammad Zeeshan | Nitasha Habib | Hasan Can Gülbalkan | Ala Abdulalem Abdo Moqbel Alsuhile | Hatice Pelin Çağlayan | Samira F. Kurtoğlu‐Öztulum | Yuxin Zhao | Zeynep Pinar Haslak | Alper Uzun | Seda Keskın
Source: Microporous and Mesoporous Materials (article, 2022-01-16)
Field: Chemistry — Inorganic Chemistry

Composites of porous materials with ionic liquids: Synthesis, characterization, applications, and beyond Modification of the physicochemical properties of porous materials by using ionic liquids (ILs) has been widely studied for various applications. The combined advantages of ILs and porous materials provide great potential in gas adsorption and separation, catalysis, liquid-phase adsorption and separation, and ionic conductivity owing to the superior performances of the hybrid composites. In this review, we aimed to provide a perspective on the evolution of IL/porous material composites as a research field by discussing several different types of porous materials, including metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, and carbonaceous-materials. The main challenges and opportunities in synthesis methods, characterization techniques, applications, and future opportunities of IL/porous materials are discussed in detail to create a road map for the area. Future advances of the field addressed in this review will provide in-depth insights into the design and development of these novel hybrid materials and their replacement with conventional materials. Materials science ; Porous medium ; Ionic liquid ; Characterization (materials science) ; Porosity ; Nanotechnology ; Adsorption ; Hybrid material ; Gas separation ; Ionic bonding ; Chemical engineering ; Catalysis ; Composite material ; Membrane ; Organic chemistry ; Chemistry ; Engineering ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Ionic liquids properties and applications
Authors: Iva Rezić
Source: Polymers (review, 2022-11-16)
Field: Materials Science — Materials Chemistry

Nanoparticles for Biomedical Application and Their Synthesis Tremendous developments in nanotechnology have revolutionized the impact of nanoparticles (NPs) in the scientific community and, more recently, in society. Nanomaterials are by their definition materials that have at least one dimension in range of 1 to 100 nm. Nanoparticles are found in many types of different technological and scientific applications and innovations, from delicate electronics to <i>state-of-the-art</i> medical treatments. Medicine has recognized the importance of polymer materials coated with NPs and utilizes them widely thanks to their excellent physical, chemical, antibacterial, antimicrobial, and protective properties. Emphasis is given to their biomedical application, as the nanoscale structures are in the range of many biological molecules. Through this, they can achieve many important features such as targeted drug delivery, imaging, photo thermal therapy, and sensors. Moreover, by manipulating in a "nano-scale" range, their characteristic can be modified in order to obtain the desired properties needed in particular biomedical fields, such as electronic, optical, surface plasmon resonance, and physic-chemical features. Nanotechnology ; Nanoparticle ; Surface plasmon resonance ; Materials science ; Nanomedicine ; Nanomaterials ; Nanoscopic scale ; Applications of nanotechnology ; Electronics ; Chemistry Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Ruirui Zhu | Fangyuan Zhang | Yudong Peng | Tian Xie | Yi Wang | Yin Lan
Source: Frontiers in Oncology (review, 2022-07-14)
Field: Materials Science — Biomaterials

Current Progress in Cancer Treatment Using Nanomaterials The pathological processes of cancer are complex. Current methods used for chemotherapy have various limitations, such as cytotoxicity, multi-drug resistance, stem-like cells growth, and lack of specificity. Several types of nanomaterials are used for cancer treatment. Nanomaterials 1-100 nm in size have special optical, magnetic, and electrical characteristics. Nanomaterials have been fabricated for cancer treatments to overcome cytotoxicity and low specificity, and improve drug capacity and bioavailability. Despite the increasing number of related studies, few nanodrugs have been approved for clinical use. To improve translation of these materials, studies of targeted drug delivery using nanocarriers are needed. Cytotoxicity, enhanced permeability and retention effects, and the protective role of the protein corona remain to be addressed. This mini-review summarizes new nanomaterials manufactured in studies and in clinical use, analyses current barriers preventing their translation to clinical use, and describes the effective application of nanomaterials in cancer treatment. Nanocarriers ; Nanomaterials ; Nanotechnology ; Cytotoxicity ; Drug delivery ; Medicine ; Cancer ; Targeted drug delivery ; Cancer research ; Materials science ; Chemistry ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications