jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maxime Sorriaux | Mathias Sorieul | Yi Chen
Source: Polymers (article, 2021-10-07)
Field: Materials Science — Surfaces, Coatings and Films

Bio-Based and Robust Polydopamine Coated Nanocellulose/Amyloid Composite Aerogel for Fast and Wide-Spectrum Water Purification Water contamination resulting from human activities leads to the deterioration of aquatic ecosystems. This restrains the access to fresh water, which is the leading cause of mortality worldwide. In this work, we developed a bio-based and water-resistant composite aerogel from renewable nanofibrils for water remediation application. The composite aerogel consists of two types of cross-linked nanofibrils. Poly(dopamine)-coated cellulose nanofibrils and amyloid protein nanofibrils are forming a double networked crosslinked via periodate oxidation. The resulting aerogel exhibits good mechanical strength and high pollutants adsorption capability. Removal of dyes (rhodamine blue, acriflavine, crystal violet, malachite green, acid fuchsin and methyl orange), organic traces (atrazine, bisphenol A, and ibuprofen) and heavy metal ions (Pb(II) and Cu(II)) from water was successfully demonstrated with the composite aerogel. More specifically, the bio-based aerogel demonstrated good adsorption efficiencies for crystal violet (93.1% in 30 min), bisphenol A (91.7% in 5 min) and Pb(II) ions (94.7% in 5 min), respectively. Furthermore, the adsorption–desorption performance of aerogel for Pb(II) ions demonstrates that the aerogel has a high reusability as maintains satisfactory removal performances. The results suggest that this type of robust and bio-based composite aerogel is a promising adsorbent to decontaminate water from a wide range of pollutants in a sustainable and efficient way. Nanocellulose ; Aerogel ; Materials science ; Composite number ; Composite material ; Nanotechnology ; Chemical engineering ; Cellulose Polymer Surface Interaction Studies ; Surface Modification and Superhydrophobicity ; Membrane Separation Technologies
Authors: Ebenezer Annan | Grace Karikari Arkorful | David Sasu Konadu | Bernard Owusu Asimeng | David Dodoo‐Arhin | Martin Egblewogbe
Source: Journal of Chemistry (article, 2021-09-17)
Field: Materials Science — Biomaterials

Synthesis and Characterization of Hydroxyapatite- (HAP-) Clay Composites and Adsorption Studies on Methylene Blue for Water Treatment Dyes used by the textile, tannery, and food industries tend to pollute water bodies and must be removed to get clean water. Hydroxyapatite (HAP) was synthesized from eggshells using the wet precipitation process. The as-synthesized HAP was characterized using Fourier Transform Infrared (FTIR) and X-ray powder diffraction (XRD). The synthesized HAP was mixed with three different clays: halloysite (HNT), kaolinite (KAO), and bentonite (BENT). The removal efficiency values of methylene blue (MB) from the data showed that HAP-BENT adsorbents had higher values, followed by HAP-HNT and then HAP-KAO adsorbents. The combined masses of 24 mg, 34.5 mg, and 33 mg (representing 20%, 15%, and 10% of HAP-BENT mass) had average adsorption capacity values of 20.7 mg/g, 17.2 mg/g, and 17.9 mg/g, respectively. For each mass percentage, the adsorption capacity values were found to decrease with adsorbent dosage. The HAP-BENT composites had removal efficiency values of 98.4, 91.9%, and 91.9%, respectively. Adsorption data for the HAP-BENT adsorbents were found to be well described by the Langmuir isotherm model and pseudo-second-order kinetic model. The effect of temperature on adsorption capacity was evaluated and thermodynamical modeling was undertaken. The thermodynamical modeling predicts that based on the value of the change in enthalpy and Gibbs free energy the process was exothermic and spontaneous. This work confirms the potential of HAP-clay composites in removing MB from water. Adsorption ; Chemistry ; Langmuir adsorption model ; Methylene blue ; Fourier transform infrared spectroscopy ; Enthalpy ; Nuclear chemistry ; Bentonite ; Endothermic process ; Gibbs free energy ; Chemical engineering ; Precipitation ; Kaolinite ; Mineralogy ; Organic chemistry Clay minerals and soil interactions ; Adsorption and biosorption for pollutant removal ; Therapeutic Uses of Natural Elements
Authors: Weyde M. M. Lin | Maksym Yarema | Mengxia Liu | Edward H. Sargent | Vanessa Wood
Source: CHIMIA International Journal for Chemistry (article, 2021-05-21)
Field: Materials Science — Materials Chemistry

Nanocrystal Quantum Dot Devices: How the Lead Sulfide (PbS) System Teaches Us the Importance of Surfaces Semiconducting thin films made from nanocrystals hold potential as composite hybrid materials with new functionalities. With nanocrystal syntheses, composition can be controlled at the sub-nanometer level, and, by tuning size, shape, and surface termination of the nanocrystals as well as their packing, it is possible to select the electronic, phononic, and photonic properties of the resulting thin films. While the ability to tune the properties of a semiconductor from the atomistic- to macro-scale using solution-based techniques presents unique opportunities, it also introduces challenges for process control and reproducibility. In this review, we use the example of well-studied lead sulfide (PbS) nanocrystals and describe the key advances in nanocrystal synthesis and thin-film fabrication that have enabled improvement in performance of photovoltaic devices. While research moves forward with novel nanocrystal materials, it is important to consider what decades of work on PbS nanocrystals has taught us and how we can apply these learnings to realize the full potential of nanocrystal solids as highly flexible materials systems for functional semiconductor thin-film devices. One key lesson is the importance of controlling and manipulating surfaces. Nanocrystal ; Lead sulfide ; Materials science ; Nanotechnology ; Quantum dot ; Fabrication ; Nanometre ; Thin film ; Semiconductor ; Optoelectronics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Juan P. Gaviría | Susana Conconi | A. Visintin | Gustavo Suárez
Source: Journal of Analytical Science & Technology (article, 2021-03-26)
Field: Materials Science — Materials Chemistry

Non-isothermal reaction mechanism and kinetic analysis for the synthesis of monoclinic lithium zirconate (m-Li2ZrO3) during solid-state reaction Abstract Non-isothermal reaction mechanism and kinetic analysis for the synthesis of monoclinic lithium zirconate (m-Li 2 ZrO 3 ) were investigated by processing of TG-DTA, along with XRD, DLS, and HRTEM. For this purpose, the solid-state reaction of Li 2 CO 3 with ZrO 2 was carried out by TG-DTA at different heating rates (10, 20, and 30 °C/min) from room temperature to 1100 °C. The thermal data was used to calculate the kinetic parameters by two types of isoconversional methods: Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS). The reaction mechanism was determined by the model-fitting method, applying the Coats-Redfern (CR) approximation to the different solid-state reaction models. The results confirmed the formation of pure m-Li 2 ZrO 3 , consists of semispherical particles of about 490 nm, using a very short reaction time. The average activation energy obtained by FWO and KAS methods were 274.73 and 272.50 kJ/mol, respectively. It was found that the formation of m-Li 2 ZrO 3 from Li 2 CO 3 with ZrO 2 is governed by the three-dimensional diffusion mechanism. Based on these results, a microscopic reaction model of the formation of m-Li 2 ZrO 3 was proposed. Monoclinic crystal system ; Activation energy ; Isothermal process ; Materials science ; Reaction mechanism ; Lithium (medication) ; Diffusion ; Kinetic energy ; High-resolution transmission electron microscopy ; Analytical Chemistry (journal) ; Physical chemistry ; Thermodynamics ; Crystallography ; Chemistry ; Transmission electron microscopy ; Crystal structure ; Nanotechnology ; Catalysis ; Organic chemistry Thermal and Kinetic Analysis ; Zeolite Catalysis and Synthesis ; Extraction and Separation Processes
Authors: Anita Nasli Esfahani | Aida Iraji | Amir Alamir | Shahram Moradi | Mohammad Asgari | Samanesadat Hosseini | Somayeh Mojtabavi | Ensieh Nasli‐Esfahani | Mohammad Ali Faramarzi | Fatemeh Bandarian | Bagher Larijani | Haleh Hamedifar | Mir Hamed Hajimiri | Mohammad Mahdavi
Source: Molecular Diversity (article, 2021-09-13)
Field: Chemistry — Organic Chemistry

Design and synthesis of phenoxymethybenzoimidazole incorporating different aryl thiazole-triazole acetamide derivatives as α-glycosidase inhibitors Chemistry ; Glycoside hydrolase ; Thiazole ; Acarbose ; Docking (animal) ; Stereochemistry ; Aryl ; Acetamide ; Triazole ; Combinatorial chemistry ; Enzyme ; Tetrazole ; Virtual screening ; Biochemistry ; Organic chemistry ; Pharmacophore Click Chemistry and Applications ; Natural Antidiabetic Agents Studies ; Synthesis and biological activity
Authors: Jingyu Wang | Hui Li | Bing Xu
Source: RSC Chemical Biology (article, 2021-01-01)
Field: Materials Science — Biomaterials

Biological functions of supramolecular assemblies of small molecules in the cellular environment Like biomacromolecules, certain small molecules (e.g., aggregators) are able to self-assemble in aqueous phase to form nanoscale aggregates. Though it is well-established that the aggregates may interact with enzymes in vitro, the study of the biological activities of the assemblies of small molecules in cellular environment is only at its beginning. This review summarizes the recent progresses in exploring the biological functions of supramolecular assemblies of small molecules (SASMs). We first discuss the use of SASMs to inhibit pathogenic cells, such as cancer cells and bacteria. The use of SASMs to target different parts of cancer cells, such as pericellular space, cytosol, and subcellular organelles, and to combine with other bioactive entities (e.g., proteins and clinically used drugs), is particularly promising for addressing the challenge of acquired multidrug resistance in cancer therapy. Then, we describe the use of SASMs to sustain physiological functions of normal cells, that is, promoting cells proliferation and differentiation for tissue regeneration. After that, we show the use of SASMs as a basic tool to research cell behaviors, for instance, identifying the specific cells, improving enzyme probes, revealing membrane dynamics, enhancing molecular imaging, and mimicking context-dependent signaling. Finally, we give the outlook of the research of SASMs. We expect that this review, by highlighting the biological functions of SASMs, provides a starting point to explore the chemical biology of SASMs. Supramolecular chemistry ; Nanotechnology ; Small molecule ; Molecule ; Chemistry ; Materials science ; Biochemistry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Xiangyu Yin | Chrysanthos E. Gounaris
Source: Current Opinion in Chemical Engineering (article, 2021-10-08)
Field: Materials Science — Materials Chemistry

Search methods for inorganic materials crystal structure prediction Crystal structure prediction (CSP) is the problem of determining the most stable crystalline arrangements of materials given their chemical compositions. In general, CSP methodologies include two algorithmic steps, namely a method for assessing material stability of any given design, and a search algorithm for exploring the design space. For inorganic crystals, in particular, the most critical aspect is to develop an effective search algorithm. This paper summarizes previous research and discusses recent progress in search methods developed for inorganic CSP. Empirical methods, guided-sampling algorithms, and more recent data-driven approaches are discussed. Additionally, we describe a mathematical optimization-based search paradigm that has been recently introduced as an alternative CSP approach. A semiconductor nanowire design approach is then presented to illustrate this paradigm. Computer science ; Stability (learning theory) ; Crystal structure prediction ; Sampling (signal processing) ; Space (punctuation) ; Material Design ; Mathematical optimization ; Algorithm ; Theoretical computer science ; Crystal structure ; Mathematics ; Machine learning ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallization and Solubility Studies
Authors: Hongshuai Liu | Qiang Cheng | Jichun Xiao | Lina Hao
Source: ISA Transactions (article, 2021-12-10)
Field: Materials Science — Materials Chemistry

Data-driven adaptive integral terminal sliding mode control for uncertain SMA actuators with input saturation and prescribed performance Control theory (sociology) ; SMA* ; Actuator ; Convergence (economics) ; Controller (irrigation) ; Computer science ; Nonlinear system ; Constraint (computer-aided design) ; Integral sliding mode ; Control engineering ; Engineering ; Sliding mode control ; Control (management) ; Algorithm ; Artificial intelligence Shape Memory Alloy Transformations ; Iterative Learning Control Systems
Authors: Xiang Zhang | Teng Zhou | Kai Sundmacher
Source: AIChE Journal (article, 2021-11-05)
Field: Chemistry — Inorganic Chemistry

Integrated metal–organic framework and pressure/vacuum swing adsorption process design: Descriptor optimization Abstract An integrated metal–organic framework (MOF) and pressure/vacuum swing adsorption (P/VSA) process design framework is presented for gas separation. It consists of two steps: adsorbent descriptor optimization, and MOF matching. In the first step, MOFs are represented as a large set of chemical and geometric descriptors from which the most influential ones are selected via a multistep screening method and treated as design variables. The valid design space of the selected descriptors is confined using a tailored classifier model and logic constraints. Based on collected adsorption isotherms of 471 different MOFs, data‐driven isotherm models are developed. Combining the design space, isotherms, and four‐step P/VSA process models, an integrated MOF and P/VSA process design problem is formulated. MOF descriptors and process operating conditions are optimized to maximize the process performance. The obtained optimal descriptors and isotherms can be used to guide the discovery of high‐performance MOFs in a subsequent MOF matching step. This article addresses the first descriptor optimization step exemplified by propene/propane separation. Adsorption ; Metal-organic framework ; Pressure swing adsorption ; Propane ; Swing ; Process (computing) ; Vacuum swing adsorption ; Propene ; Matching (statistics) ; Computer science ; Process design ; Process optimization ; Process engineering ; Mathematics ; Chemistry ; Mechanical engineering ; Process integration ; Engineering ; Chemical engineering Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Thermal and Kinetic Analysis
Authors: Marwa Elkady | Kamal E. Diab | Hassan Shokry
Source: Materials (article, 2021-12-08)
Field: Chemistry — Inorganic Chemistry

Trimethoprim Antibiotic Adsorption from Aqueous Solution onto Eco-Friendly Zr-Metal Organic Framework Material The synthesis of Bio-MOF using aspartic acid as an organic linker and water as a solvent was performed to create an environmentally friendly material. The chemical composition, structure, and morphology of the synthesized zirconium Bio-MOF (MIP-202) was evaluated using X-ray diffraction (XRD), energy dispersive X-ray (EDX) spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). The synthesized Bio-MOF was used as an adsorbent for trimethoprim antibiotic as pollutants from an aqueous solution under various operating parameters. The increase in the initial trimethoprim concentration from 2.5 mg/L to 20 mg/L decreased the decontamination efficiency from 77.6% to 35.9% at a solution pH of 7 with 0.5 g/L adsorbent dose after 60 min reaction time. The rise of adsorbent dose from 0.1 g/L to 1.5 g/L increased the removal efficiency from 47.7% to 87.6%. The maximum trimethoprim removal efficiency of 95% was attained at a solution pH of 11. Langmuir and pseudo-second order models described the adsorption process of trimethoprim antibiotic onto zirconium Bio-MOF and the chemo-physical nature of trimethoprim adsorption onto the synthesized zirconium Bio-MOF. Accordingly, it was evident that the prepared zirconium Bio-MOF (MIP-202) is an ecofriendly and efficient adsorbent for antibiotic decontamination from polluted water. Adsorption ; Zirconium ; Aqueous solution ; Human decontamination ; Nuclear chemistry ; Langmuir adsorption model ; X-ray photoelectron spectroscopy ; Chemistry ; Materials science ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Waste management Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal
Authors: Ewa Burchacka | Katarzyna Pstrowska | E. Beran | Hanna Fałtynowicz | Katarzyna Chojnacka | Marek Kułażyński
Source: Pathogens (article, 2021-08-22)
Field: Chemistry — Organic Chemistry

Antibacterial Agents Adsorbed on Active Carbon: A New Approach for S. aureus and E. coli Pathogen Elimination Antibiotic overuse and mass production have led to a global problem with the treatment of antibacterial infections. Thus, any possibility to limit the number of antibacterial drugs used will contribute to a decrease in the development of pathogenic bacterial resistance. In this study, the enhanced bacterial growth reduction of pharmaceutical activated carbon (PAC) material with adsorbed antimicrobial agents compared to the activity of pure antibacterial drugs was investigated. Sulfamethoxazole (SMZ) at a concentration of 1.1 mg/mL retained the growth of <i>S. aureus</i> and <i>E. coli</i> at 20.5% and 26.5%, respectively, whereas SMZ adsorbed on PAC increased the reduction of the tested bacteria in the range of 47-72%. The use of PAC with adsorbed gentamycin (G) over 24 h improved the effectiveness of <i>E. coli</i> growth reduction by 50% compared to the application of pure antibiotic (3.6 µg/mL). The increased reduction of <i>S. aureus</i> growth by 6% using G with PAC for a 24-h incubation time compared to the use of pure antibiotics at a concentration of 3.6 µg/mL was observed. The results provide proof-of-principle that the new approach of activated carbon with adsorbed antimicrobial agents could yield an attractive background with potential as a new starting material for <i>S. aureus</i> and <i>E. coli</i> pathogen elimination, e.g., in wound-healing treatment in the future. Antimicrobial ; Antibiotics ; Antibacterial activity ; Chemistry ; Microbiology ; Bacterial growth ; Bacteria ; Sulfamethoxazole ; Adsorption ; Staphylococcus aureus ; Incubation ; Escherichia coli ; Pathogen ; Activated carbon ; Biology ; Biochemistry ; Organic chemistry Antimicrobial agents and applications ; Pharmaceutical and Antibiotic Environmental Impacts ; Inhalation and Respiratory Drug Delivery
Authors: Casey Y. Lee | Hany Soliman | Nadia Bragagnolo | Arjun Sahgal | Benjamin Geraghty | Albert P. Chen | Ruby Endre | William J. Perks | Jay Detsky | Eric Leung | Michael W.Y. Chan | Chris Heyn | Charles H. Cunningham
Source: Journal of Neuro-Oncology (article, 2021-03-19)
Field: Chemistry — Spectroscopy

Predicting response to radiotherapy of intracranial metastases with hyperpolarized $$^{13}$$C MRI Hyperpolarized <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi></mml:mi> <mml:mrow class="MJX-TeXAtom-ORD"> <mml:mn>13</mml:mn> </mml:mrow> </mml:msup> </mml:math>C imaging has potential as a method for improving outcomes for patients with intracranial metastases, by identifying patients at high risk of treatment failure with SRS and considering other therapeutic options such as surgery. Radiosurgery ; Medicine ; Nuclear medicine ; Radiation therapy ; Stereotactic radiotherapy ; Radiology ; Predictive value ; Magnetic resonance imaging ; Internal medicine Advanced NMR Techniques and Applications ; Brain Metastases and Treatment ; Lung Cancer Research Studies
Authors: Edward O. Pyzer‐Knapp | Linjiang Chen | Graeme M. Day | Andrew I. Cooper
Source: Science Advances (article, 2021-08-13)
Field: Materials Science — Materials Chemistry

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps While energy-structure-function (ESF) maps are a powerful new tool for in silico materials design, the cost of acquiring an ESF map for many properties is too high for routine integration into high-throughput virtual screening workflows. Here, we propose the next evolution of the ESF map. This uses parallel Bayesian optimization to selectively acquire energy and property data, generating the same levels of insight at a fraction of the computational cost. We use this approach to obtain a two orders of magnitude speedup on an ESF study that focused on the discovery of molecular crystals for methane capture, saving more than 500,000 central processing unit hours from the original protocol. By accelerating the acquisition of insight from ESF maps, we pave the way for the use of these maps in automated ultrahigh-throughput screening pipelines by greatly reducing the opportunity risk associated with the choice of system to calculate. Computer science ; Function (biology) ; In silico ; Energy (signal processing) ; Porosity ; Biological system ; Data mining ; Materials science ; Biology ; Physics Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions