jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Panagiotis Isigonis | Danail Hristozov | Christina Benighaus | Elisa Giubilato | Khara Grieger | Lisa Pizzol | Elena Semenzin | Igor Linkov | Alex Zabeo | Antonio Marcomini
Source: Nanomaterials (article, 2019-05-04)
Field: Materials Science — Materials Chemistry

Risk Governance of Nanomaterials: Review of Criteria and Tools for Risk Communication, Evaluation, and Mitigation Nanotechnologies have been increasingly used in industrial applications and consumer products across several sectors, including construction, transportation, energy, and healthcare. The widespread application of these technologies has raised concerns regarding their environmental, health, societal, and economic impacts. This has led to the investment of enormous resources in Europe and beyond into the development of tools to facilitate the risk assessment and management of nanomaterials, and to inform more robust risk governance process. In this context, several risk governance frameworks have been developed. In our study, we present and review those, and identify a set of criteria and tools for risk evaluation, mitigation, and communication, the implementation of which can inform better risk management decision-making by various stakeholders from e.g., industry, regulators, and the civil society. Based on our analysis, we recommend specific methods from decision science and information technologies that can improve the existing risk governance tools so that they can communicate, evaluate, and mitigate risks more transparently, taking stakeholder perspectives and expert opinion into account, and considering all relevant criteria in establishing the risk-benefit balance of these emerging technologies to enable more robust decisions about the governance of their risks. Risk governance ; Risk management ; Risk analysis (engineering) ; Corporate governance ; Context (archaeology) ; Business ; Stakeholder ; Emerging technologies ; Process management ; Knowledge management ; Computer science ; Economics ; Finance Nanoparticles: synthesis and applications ; Sustainable Supply Chain Management ; Chemistry and Chemical Engineering
Authors: Hugo F. D. Almeida | Márcia C. Neves | Tito Trindade | Isabel M. Marrucho | Mara G. Freire
Source: Chemical Engineering Journal (article, 2019-08-24)
Field: Chemistry — Analytical Chemistry

Supported ionic liquids as efficient materials to remove non-steroidal anti-inflammatory drugs from aqueous media Diclofenac Sodium ; Adsorption ; Chemistry ; Aqueous solution ; Effluent ; Wastewater ; Diclofenac ; Sewage treatment ; Chromatography ; Diffusion ; Ionic liquid ; Nuclear chemistry ; Organic chemistry ; Catalysis ; Environmental engineering Analytical chemistry methods development ; Pharmaceutical and Antibiotic Environmental Impacts ; Ionic liquids properties and applications
Authors: Chelsea R. Thorn | Andrew J. Clulow | Ben J. Boyd | Clive A. Prestidge | Nicky Thomas
Source: Journal of Controlled Release (article, 2019-12-24)
Field: Chemistry — Organic Chemistry

Bacterial lipase triggers the release of antibiotics from digestible liquid crystal nanoparticles Lipase ; Chemistry ; Bacteria ; Antimicrobial ; Biochemistry ; Organic chemistry ; Enzyme ; Biology Surfactants and Colloidal Systems ; Liquid Crystal Research Advancements ; Ocular Surface and Contact Lens
Authors: T. Barani | Giovanni Pastore | D. Pizzocri | David A. Andersson | Christopher Matthews | Andrea Alfonsi | Kyle Gamble | P. Van Uffelen | L. Luzzi | Jason Hales
Source: Journal of Nuclear Materials (article, 2019-05-03)
Field: Materials Science — Materials Chemistry

Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions Fission ; Light-water reactor ; Materials science ; Nuclear physics ; Physics ; Neutron Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: Gabriel Marc | Anca Stana | Smaranda Oniga | Adrian Pı̂rnău | Laurian Vlase | Ovidiu Oniga
Source: Molecules (article, 2019-05-30)
Field: Chemistry — Organic Chemistry

New Phenolic Derivatives of Thiazolidine-2,4-dione with Antioxidant and Antiradical Properties: Synthesis, Characterization, In Vitro Evaluation, and Quantum Studies Oxidative stress has been incriminated in the physiopathology of many diseases, such as diabetes, cancer, atherosclerosis, and cardiovascular and neurodegenerative diseases. There is a great interest in developing new antioxidants that could be useful for preventing and treating conditions for which oxidative stress is suggested as the root cause. The thiazolidine-2,4-dione derivatives have been reported to possess various pharmacological activities and the phenol moiety is known as a pharmacophore in many naturally occurring and synthetic antioxidants. Twelve new phenolic derivatives of thiazolidine-2,4-dione were synthesized and physicochemically characterized. The antioxidant capacity of the synthesized compounds was assessed through several in vitro antiradical, electron transfer, and Fe<sup>2+</sup> chelation assays. The top polyphenolic compounds <b>5f</b> and <b>5l</b> acted as potent antiradical and electron donors, with activity comparable to the reference antioxidants used. The ferrous ion chelation capacity of the newly synthesized compounds was modest. Several quantum descriptors were calculated in order to evaluate their influence on the antioxidant and antiradical properties of the compounds and the chemoselectivity of the radical generation reactions has been evaluated. The correlation with the energetic level of the frontier orbitals partially explained the antioxidant activity, whereas a better correlation was found while evaluating the O-H bond dissociation energy of the phenolic groups. Thiazolidine ; Antioxidant ; In vitro ; Quantum chemical ; Chemistry ; Characterization (materials science) ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; Biochemistry ; Nanotechnology ; Molecule ; Materials science Free Radicals and Antioxidants ; Synthesis and biological activity ; Synthesis of Organic Compounds
Authors: Heyao Shi | Darren J. Dixon
Source: Chemical Science (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Dithiane-directed Rh(<scp>iii</scp>)-catalyzed amidation of unactivated C(sp<sup>3</sup>)–H bonds An oxidant-free Rh(iii)-catalyzed direct amidation of alkyl dithianes <i>via</i> C(sp<sup>3</sup>)-H bond activation utilizing diverse and robust dioxazolone reagents is reported. The reaction hinges on use of a Cp*Rh(iii) complex in combination with an essential amino-carboxylate additive to generate usefully protected 1,3-aminoaldehyde derivatives. The scalability of the reaction was demonstrated as was a series of downstream product functionalizations, including dithiane deprotection, anion alkylation and reductive desulfurization, highlighting the general applicability of this transformation in the synthesis of novel scaffolds and building blocks. Dithiane ; Chemistry ; Catalysis ; Stereochemistry ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Catalytic Cross-Coupling Reactions
Authors: Alexey V. Kletskov | Н. А. Бумагин | Федор И. Зубков | D. G. Grudinin | В. И. Поткин
Source: Synthesis (article, 2019-10-17)
Field: Chemistry — Organic Chemistry

Isothiazoles in the Design and Synthesis of Biologically Active Substances and Ligands for Metal Complexes The chemistry of isothiazoles is being intensively developed, which is evidenced by the wide range of selective transformations involving the isothiazole heterocycle and the high biological activity of its derivatives that can be used as effective new drugs and plant protection chemicals. Some representatives of isothiazoles have proven to be synergists of bioactive substances, which opens the way to lower the doses of drugs used and is especially important in cancer chemotherapy. In the framework of the present review, the accomplishments in the chemistry of isothiazoles over the past 18 years are examined, whilst current strategies for the synthesis of isothiazole-containing molecules and key directions of studies in this field of heterocyclic chemistry are discussed. Considerable attention is paid to chlorinated isothiazoles and strategies for their use in the synthesis of biologically active substances. In addition, a comprehensive review of existing literature in the field of metal complexes of isothiazoles is given, including the results and prospects for the practical use of isothiazole–metal complexes as catalysts for cross-coupling reactions in aqueous and aqueous–alcoholic media (‘green chemistry’). 1 Introduction 2 Synthesis by Ring-Forming Reactions 2.1 Intramolecular Cyclization 2.2 (4+1)-Heterocyclization 2.3 (3+2)-Heterocyclization 2.4 Syntheses by Ring Transformations 3 Isothiazoles by Ring Functionalization Reactions: Nucleophilic Substitution, Cross-Coupling and Side-Chain Functionalization 4 Selected Syntheses of Biologically Active Isothiazole Derivatives 5 Isothiazoles in the Synthesis of Transition-Metal Complexes and in Metal-Complex Catalysis 6 Conclusion Isothiazole ; Chemistry ; Combinatorial chemistry ; Nucleophile ; Intramolecular force ; Ring (chemistry) ; Organic chemistry ; Catalysis Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds ; Synthesis and Biological Evaluation
Authors: Amina Zafar | Zainab Zafar | Weiwei Zhao | Jie Jiang | Yan Zhang | Yunfei Chen | Junpeng Lü | Zhenhua Ni
Source: Advanced Functional Materials (article, 2019-05-15)
Field: Materials Science — Materials Chemistry

Sulfur‐Mastery: Precise Synthesis of 2D Transition Metal Dichalcogenides Abstract Chemical vapor deposition (CVD) has been developed as the most promising method for the growth of transition metal dichalcogenides (TMDs). In this work, the key factor determining the growth of TMDs is ascertained. A straightforward method is devised to directly achieve a holistic control of thickness, shape, and size of WS 2 flakes via a single parameter control, namely, the status of the S‐precursor. The thickness‐dependent growth of WS 2 flakes from mono‐ to quad‐layers is achieved by precise control of the feeding rate of elemental S‐precursor. Moreover, the explicit control over amount and exposure time of S‐precursor determines the most optimum combination of these parameters to tune the shape of the crystals from triangular to hexagonal with appropriate size. Hence, the experimental findings provide a promising strategy to engineer the growth evolution of WS 2 atomic layers by fine tuning of the sulfur supply, paving a pathway to scalable electronic and photonic devices. Materials science ; Transition metal ; Chemical vapor deposition ; Sulfur ; Nanotechnology ; Fabrication ; Metal ; Hexagonal crystal system ; Scalability ; Deposition (geology) ; Chemical engineering ; Computer science ; Catalysis ; Crystallography ; Metallurgy ; Chemistry ; Organic chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Lecheng Zhang | Qun Lei | Jianhui Luo | Minxiang Zeng | Ling Wang | Dali Huang | Xuezhen Wang | Sam Mannan | Baoliang Peng | Zhengdong Cheng
Source: Scientific Reports (article, 2019-01-12)
Field: Materials Science — Materials Chemistry

Natural Halloysites-Based Janus Platelet Surfactants for the Formation of Pickering Emulsion and Enhanced Oil Recovery Janus colloidal surfactants with opposing wettabilities are receiving attention for their practical application in industry. Combining the advantages of molecular surfactants and particle-stabilized Pickering emulsions, Janus colloidal surfactants generate remarkably stable emulsions. Here we report a straightforward and cost-efficient strategy to develop Janus nanoplate surfactants (JNPS) from an aluminosilicate nanoclay, halloysite, by stepwise surface modification, including an innovative selective surface modification step. Such colloidal surfactants are found to be able to stabilize Pickering emulsions of different oil/water systems. The microstructural characterization of solidified polystyrene emulsions indicates that the emulsion interface is evenly covered by JNPS. The phase behaviors of water/oil emulsion generated by these novel platelet surfactants were also investigated. Furthermore, we demonstrate the application of JNPS for enhanced oil recovery with a microfluidic flooding test, showing a dramatic increase of oil recovery ratio. This research provides important insights for the design and synthesis of two-dimensional Janus colloidal surfactants, which could be utilized in biomedical, food and mining industries, especially for circumstances where high salinity and high temperature are involved. Emulsion ; Pickering emulsion ; Janus ; Chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology ; Engineering Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Iron oxide chemistry and applications
Authors: Levente Kárpáti | Fanni Fogarassy | Dániel Kovácsik | Viktória Vargha
Source: Journal of Polymers and the Environment (article, 2019-07-05)
Field: Materials Science — Biomaterials

One-Pot Depolymerization and Polycondensation of PET Based Random Oligo- and Polyesters The glycolysis of PET is a promising well-developed technique that could be utilized in a wide range of processes. Due to its equilibrial nature, the high ratio of reagents and the purification steps it is an expensive process. In this study our goal was to modify the standard glycolysis to an easily modulateable method (acido-alcoholysis) suited for one-pot oligoester, polyester synthesis. Adipic acid was added to the depolymerization reaction to connect low molecular weighed components into oligoesters. PET depolymerization reaction series were carried out with ethylene–glycol/adipic acid and butane-1,4-diol/adipic acid to demonstrate the tuneability of these systems. The reaction products were thoroughly characterized with NMR, FTIR, TGA, DSC and functional group analysis. One-pot depolymerization-polycondensation reactions were engineered to produce unsaturated and saturated polyesters. The unsaturated polyesters were dissolved in styrene, cross-linked and moulded to be characterized with DMA. A decreasing tendency of the glass transition temperature and cross-link density were found in the function of the ratio of adipic acid used during the depolymerization step. Acido-alcoholysis proved to be a versatile technique that could be used to engineer oligoesters and polyesters. The reagent use can be minimalized, and the raw reaction products can be directly applied as mid-products. Depolymerization ; Polyester ; Adipic acid ; Condensation polymer ; Materials science ; Polyethylene terephthalate ; Reagent ; Polymer chemistry ; Ethylene ; Organic chemistry ; Catalysis ; Polymer ; Chemistry ; Composite material biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Organometallic Complex Synthesis and Catalysis
Authors: Ali S. Alnaser | Sharjeel Ahmed Khan | R. A. Ganeev | Emmanuel Stratakis
Source: Applied Sciences (article, 2019-04-15)
Field: Materials Science — Surfaces, Coatings and Films

Recent Advances in Femtosecond Laser-Induced Surface Structuring for Oil–Water Separation Femtosecond (FS) laser-induced surface structuring is a robust, maskless, non-contact, and single-step process for producing micro- and nanoscale structures on a material’s surface, which remarkably alters the optical, chemical, wetting, and tribological properties of that material. Wettability control, in particular, is of high significance in various applications, including self-cleaning, anti-fouling, anti-icing, anti-corrosion, and, recently, oil–water separation. Due to growing energy demands and rapid industrialization, oil spill accidents and organic industrial discharges frequently take place. This poses an imminent threat to the environment and has adverse effects on the economy and the ecosystem. Oil–water separation and oil waste management require mechanically robust, durable, low-cost, and highly efficient oil–water manipulation systems. To address this challenge superhydrophobic–superoleophilic and superhydrophilic–underwater superoleophobic membrane filters have shown promising results. However, the recyclability and durability issues of such filters are limiting factors in their industrial application, as well as in their use in oil spill accidents. In this article, we review and discuss the recent progress in the application of FS laser surface structuring in producing durable and robust oil–water separation membrane filters. The wide variety of surface structures produced by FS laser nano- and micromachining are initially presented here, while the excellent wetting characteristics shown by specific femtosecond-induced structures are demonstrated. Subsequently, the working principles of oil–water separation membranes are elaborated, and the most recent advances in the topic are analyzed and discussed. Materials science ; Superhydrophilicity ; Fouling ; Wetting ; Structuring ; Nanotechnology ; Durability ; Femtosecond ; Process engineering ; Laser ; Membrane ; Composite material ; Engineering ; Optics Surface Modification and Superhydrophobicity ; Laser-induced spectroscopy and plasma ; Laser Material Processing Techniques
Authors: Piero Gasparotto | Davide Bochicchio | Michele Ceriotti | Giovanni M. Pavan
Source: The Journal of Physical Chemistry B (article, 2019-12-30)
Field: Materials Science — Biomaterials

Identifying and Tracking Defects in Dynamic Supramolecular Polymers A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting the design of a variety of supramolecular polymers and materials with different architectures. The resulting structures are often thought of as ideally perfect, defect-free supramolecular fibers, micelles, vesicles, etc., having an intrinsic dynamic character, which are typically studied at the level of statistical ensembles to assess their average properties. However, molecular simulations recently demonstrated that local defects that may be present or may form in these assemblies, and which are poorly captured by conventional approaches, are key to controlling their dynamic behavior and properties. The study of these defects poses considerable challenges, as the flexible/dynamic nature of these soft systems makes it difficult to identify what effectively constitutes a defect and to characterize its stability and evolution. Here, we demonstrate the power of unsupervised machine-learning techniques to systematically identify and compare defects in supramolecular polymer variants in different conditions, using as a benchmark 5 Å resolution coarse-grained molecular simulations of a family of supramolecular polymers. We show that this approach allows a complete data-driven characterization of the internal structure and dynamics of these complex assemblies and of the dynamic pathways for defects formation and resorption. This provides a useful, generally applicable approach to unambiguously identify defects in these dynamic self-assembled materials and to classify them based on their structure, stability, and dynamics. Supramolecular chemistry ; Supramolecular polymers ; Nanotechnology ; Computer science ; Molecular dynamics ; Polymer ; Materials science ; Biological system ; Benchmark (surveying) ; Chemistry ; Molecule ; Computational chemistry ; Biology Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials
Authors: Sanjay Nayak | Satadeep Bhattacharjee | Jung‐Hae Choi | Seung‐Cheol Lee
Source: The Journal of Physical Chemistry A (article, 2019-12-06)
Field: Materials Science — Materials Chemistry

Machine Learning and Scaling Laws for Prediction of Accurate Adsorption Energy Finding an "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption energy", which dictates the degrees of adhesion of an adsorbate on a substrate, is a primary requirement in selecting the catalyst for catalytic reactions. Both experiments and in silico modeling are extensively being used in estimating the adsorption energies, both of which are an Edisonian approach, demand plenty of resources, and are time-consuming. In this paper, employing a data-mining approach, we predict the adsorption energies of monoatomic and diatomic gases on the surfaces of many transition metals (TMs) in no time. With less than a set of 10 simple atomic features, our predictions of the adsorption energies are within a root-mean-squared error (RMSE) of 0.4 eV with the quantum many-body perturbation theory estimates, a computationally expensive method with a good experimental agreement. Based on the important features obtained from machine learning models, we construct a set of mathematical equations using the compressed sensing technique to calculate adsorption energy. We also show that the RMSE can be further minimized up to 0.10 eV using the precomputed adsorption energies obtained with the conventional exchange and correlation (XC) functional by a new set of scaling relations. Scaling law ; Adsorption ; Scaling ; Computer science ; Law ; Statistical physics ; Mathematics ; Physics ; Chemistry ; Political science ; Physical chemistry ; Geometry Machine Learning in Materials Science ; Water Quality Monitoring and Analysis ; Neural Networks and Applications
Authors: Jiechun Liang | Xi Zhu
Source: The Journal of Physical Chemistry Letters (article, 2019-09-03)
Field: Materials Science — Materials Chemistry

Phillips-Inspired Machine Learning for Band Gap and Exciton Binding Energy Prediction In this work, inspired by Phillips's ionicity theory in solid-state physics, we directly sort out the critical factors of the band gap's feature correlations in the machine learning architected with the Lasso algorithm. Even based on a small 2D materials data set, we can fundamentally approach an accurate and rational model about the band gap and exciton binding energy with robust transferability to other databases. Our machine learning outputs can reveal the exact physics pictures behind the predicted quantity as well as the "secondary understanding" of the correlation between the approximated physics models in exciton. This work stresses the significant value of physics endorsement on the machine learning (ML) algorithm and provides a symbolic regression solution for the "few-shot" training scheme for ML technology in materials science. Moreover, physics-inspired secondary understanding could be an essential supplement for ML in scientific research fields. Artificial intelligence ; Exciton ; Transferability ; Machine learning ; Feature (linguistics) ; Band gap ; Lasso (programming language) ; Energy (signal processing) ; Computer science ; Dimension (graph theory) ; Algorithm ; Statistical physics ; Physics ; Mathematics ; Quantum mechanics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; 2D Materials and Applications