jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pratchaya Tipduangta | Peter Belton | William J. McAuley | Sheng Qi
Source: International Journal of Pharmaceutics (article, 2021-04-24)
Field: Materials Science — Biomaterials

The use of polymer blends to improve stability and performance of electrospun solid dispersions: The role of miscibility and phase separation Miscibility ; Chemical engineering ; Polymer ; Materials science ; Dissolution ; Polymer blend ; Sorption ; Polyvinyl alcohol ; Polyvinylpyrrolidone ; Solubility ; Electrospinning ; Chromatography ; Chemistry ; Organic chemistry ; Polymer chemistry ; Composite material ; Copolymer ; Adsorption Electrospun Nanofibers in Biomedical Applications ; Drug Solubulity and Delivery Systems ; Advanced Drug Delivery Systems
Authors: Ganesh Shridhar Hegde | Vinay Parol | Ashok Rao | A. N. Prabhu | Joshua Levinsky | Graeme R. Blake
Source: Materials Research Bulletin (article, 2021-08-10)
Field: Materials Science — Materials Chemistry

Thermoelectric properties of co-doped (Bi0.98In0.02)2Te2.7Se0.3 /reduced graphene oxide composites prepared by solid-state reaction Graphene ; Seebeck coefficient ; Oxide ; Materials science ; Thermoelectric effect ; Electrical resistivity and conductivity ; Scanning electron microscope ; Doping ; Composite material ; Thermoelectric materials ; Composite number ; Nanotechnology ; Thermal conductivity ; Optoelectronics ; Metallurgy ; Electrical engineering Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Qiang Li | Jian Wang | Haiyan Wang | X. Zhang
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2021-10-26)
Field: Materials Science — Materials Chemistry

Achieving strong and stable nanocrystalline Al alloys through compositional design Abstract Al alloys often suffer from low mechanical strength and lack high-temperature microstructural and mechanical robustness. A series of binary and ternary nanocrystalline (NC) Al transition metal alloys with supersaturated solid solution and columnar nanograins have been recently developed by using magnetron sputtering, manifesting a new realm of mechanical properties and thermal stability. Distinct solutes cause evident differences in the phase transformations and efficiencies for grain refinement and crystalline-to-amorphous transition. Certain sputtered Al-TM alloys have shown room-temperature mechanical strengths greater than 2 GPa and outstanding thermal stability up to 400 °C. In addition, the NC Al alloys show mechanical anisotropy and tension–compression asymmetry, revealed by micromechanical tests. Through the process encapsulating various compositionally distinct systems, we attempt to illuminate the solute effects on grain refinement and properties and more importantly, tentatively unravel the design criteria for high-strength and yet thermally stable NC Al alloys. Graphic Abstract Materials science ; Nanocrystalline material ; Ternary operation ; Thermal stability ; Amorphous solid ; Grain size ; Nanocrystal ; Composite material ; Metallurgy ; Thermodynamics ; Nanotechnology ; Crystallography ; Chemical engineering Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Metallic Glasses and Amorphous Alloys
Authors: Kayla Yano | Aaron A. Kohnert | Amitava Banerjee | Danny J. Edwards | Edward F. Holby | Tiffany C. Kaspar | Hyosim Kim | Timothy G. Lach | Sandra D. Taylor | Yongqiang Wang | Blas P. Uberuaga | Daniel K. Schreiber
Source: Chemistry of Materials (article, 2021-03-19)
Field: Materials Science — Materials Chemistry

Radiation-Enhanced Anion Transport in Hematite The influence of radiation-induced (1 MeV energy H+ to ∼0.1 displacements per atom (dpa) at 450 °C), nonequilibrium point defect populations on mass transport is studied with an integrated campaign of experimental and theoretical methods. Using epitaxial thin films of hematite (α-Fe2O3) with embedded 18O tracer layers and nanoscale atom probe tomography measurements, it is shown that anion self-diffusion is enhanced by at least 2 orders of magnitude under irradiation compared to thermal diffusion alone. Complementary scanning transmission electron microscopy of vacuum-annealed and irradiated specimens reveals associated microstructural changes near the surface of the oxide films, including local phase transformation to Fe3O4 and the development of nanoscale voids from vacancy coalescence. Point defect formation and migration energies were computed from density functional theory and applied within the context of the chemical rate theory to analyze contributions from both interstitial and vacancy mechanisms to self-diffusion in thermal and irradiation conditions. Comparisons are made between calculated, literature, and newly measured self-diffusion values, revealing good agreement on the magnitude of radiation-enhanced anion diffusion. Further, the model suggests a transition from vacancy to interstitialcy mechanisms at low temperatures and high oxygen activity, providing an explanation for the varied activation energies reported from prior studies. Materials science ; Vacancy defect ; Irradiation ; Crystallographic defect ; Chemical physics ; Diffusion ; Atom probe ; Ion ; Hematite ; Density functional theory ; Atom (system on chip) ; Radiation damage ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Crystallography ; Molecular physics ; Nanotechnology ; Chemistry ; Thermodynamics ; Computational chemistry ; Nuclear physics ; Physics ; Metallurgy Nuclear materials and radiation effects ; Radioactive element chemistry and processing ; Iron oxide chemistry and applications
Authors: Alexandru Sava | Frédéric Buron | Sylvain Routier | Alina Diana Panainte | Nela Bibire | Sandra Constantin | Florentina Lupaşcu | Alin Focșa | Lenuţa Profire
Source: International Journal of Molecular Sciences (article, 2021-06-30)
Field: Chemistry — Organic Chemistry

Design, Synthesis, In Silico and In Vitro Studies for New Nitric Oxide-Releasing Indomethacin Derivatives with 1,3,4-Oxadiazole-2-thiol Scaffold Starting from indomethacin (IND), one of the most prescribed non-steroidal anti-inflammatory drugs (NSAIDs), new nitric oxide-releasing indomethacin derivatives with 1,3,4-oxadiazole-2-thiol scaffold (NO-IND-OXDs, <b>8a-p</b>) have been developed as a safer and more efficient multitarget therapeutic strategy. The successful synthesis of designed compounds (intermediaries and finals) was proved by complete spectroscopic analyses. In order to study the <i>in silico</i> interaction of NO-IND-OXDs with cyclooxygenase isoenzymes, a molecular docking study, using AutoDock 4.2.6 software, was performed. Moreover, their biological characterization, based on <i>in vitro</i> assays, in terms of thermal denaturation of serum proteins, antioxidant effects and the NO releasing capacity, was also performed. Based on docking results, <b>8k, 8l</b> and <b>8m</b> proved to be the best interaction for the COX-2 (cyclooxygense-2) target site, with an improved docking score compared with celecoxib. Referring to the thermal denaturation of serum proteins and antioxidant effects, all the tested compounds were more active than IND and aspirin, used as references. In addition, the compounds <b>8c</b>, <b>8h</b>, <b>8i</b>, <b>8m</b>, <b>8n</b> and <b>8o</b> showed increased capacity to release NO, which means they are safer in terms of gastrointestinal side effects. Chemistry ; Docking (animal) ; Celecoxib ; Nitric oxide ; Oxadiazole ; In vitro ; AutoDock ; Antioxidant ; In silico ; Pharmacology ; Glutathione ; Biochemistry ; Combinatorial chemistry ; Enzyme ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Inflammatory mediators and NSAID effects
Authors: Abhishek Kumar | Pankaj Kumar | Chaithra R. Shetty | Jainey P. James | Honey Chandrashekhar Shetty
Source: Indian Journal of Pharmaceutical Education and Research (article, 2021-05-17)
Field: Chemistry — Organic Chemistry

Synthesis, Antidiabetic Evaluation and Bioisosteric Modification of Quinoline Incorporated 2-pyrazoline Derivatives Background: Diabetes mellitus is a pervasive illness worldwide with many progressively increasing complications day by day. The quinoline nucleus is important heterocyclic moiety with different biological activities. Due to their pivotal role in different biological processes they are well explored as therapeutic agents and some of them have exhibited antihyperglycemic activity. Different substituted pyrazoles have been accounted for their in vivo antidiabetic activity, but we concentrated to substituted pyrazoline derivatives in the quest for novel basic classes of medications inhibiting the action of the ATP-K + beta cell pancreatic membrane channel, prompting the release of insulin. Materials and Methods: In the present study, 1-(4-(7-Chloroquinolin-4-yl oxy) phenyl ethanone and 1-(4-(7-Chloroquinolin-4-yl amino) phenyl ethanone was synthesized by nucleophilic substitution of 4-Chloro of 4,7-dichloroquinoline with substituted 4-hydroxy acetophenone and 4-amino acetophenone in DMF and KOH respectively. The amino linked chalcones and oxo linked chalcones was synthesized by Clasein Schmidt condensation with different substituted aromatic aldehydes. Finally substituted pyrazolines (ACP1-ACP10) was synthesized upon cyclisation of oxo linked and amino linked chalcones with hydrazine hydrate. The structures of the final synthesized compounds were characterized by IR, 1 H NMR and mass spectra. Results: The final synthesized compounds were evaluated for their in vitro antidiabetic activity by alpha glucosidase inhibition assay. Most of the compounds showed good antidiabetic activity compared to the standard drug acarbose. Chemistry ; Moiety ; Acetophenone ; Pyrazoline ; Quinoline ; Semicarbazide ; Isatin ; Hydrazine (antidepressant) ; Combinatorial chemistry ; Stereochemistry ; Medicinal chemistry ; Organic chemistry ; Catalysis ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Xin Lv | Shuyu Wang | Yuliang Zhao | Peng Shan
Source: Measurement (article, 2021-10-31)
Field: Chemistry — Physical and Theoretical Chemistry

A reinforcement learning based method for protein’s differential scanning calorimetry signal separation Deconvolution ; Differential scanning calorimetry ; Computer science ; Subtraction ; SIGNAL (programming language) ; Artificial intelligence ; Stability (learning theory) ; Biological system ; Algorithm ; Consistency (knowledge bases) ; Machine learning ; Mathematics ; Physics ; Thermodynamics thermodynamics and calorimetric analyses ; Protein Structure and Dynamics ; RNA and protein synthesis mechanisms
Authors: Ai Lin Chin | Xiaoqian Wang | Rong Tong
Source: Macromolecular Bioscience (review, 2021-04-28)
Field: Materials Science — Biomaterials

Aliphatic Polyester‐Based Materials for Enhanced Cancer Immunotherapy Poly(lactic acid) (PLA) and its copolymer, poly(lactic-co-glycolic acid) (PLGA), based aliphatic polyesters have been extensively used for biomedical applications, such as drug delivery system and tissue engineering, thanks to their biodegradability, benign toxicity, renewability, and adjustable mechanical properties. A rapidly growing field of cancer research, the development of therapeutic cancer vaccines or treatment modalities is aimed to deliver immunomodulatory signals that control the quality of immune responses against tumors. Herein, the progress and applications of PLA and PLGA are reviewed in delivering immunotherapeutics to treat cancers. PLGA ; Polyester ; Glycolic acid ; Drug delivery ; Immunotherapy ; Cancer ; Lactic acid ; Immune system ; Chemistry ; Nanotechnology ; Materials science ; Medicine ; Nanoparticle ; Organic chemistry ; Immunology ; Biology ; Internal medicine Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Immunotherapy and Immune Responses
Authors: Nazanin Owji | Nandin Mandakhbayar | David A. Gregory | Elena Marcello | Hae-won Kim | Ipsita Roy | Jonathan C. Knowles
Source: Frontiers in Bioengineering and Biotechnology (article, 2021-05-05)
Field: Materials Science — Surfaces, Coatings and Films

Mussel Inspired Chemistry and Bacteria Derived Polymers for Oral Mucosal Adhesion and Drug Delivery Ulceration of the oral mucosa is common, can arise at any age and as a consequence of the pain lessens enjoyment and quality of life. Current treatment options often involve the use of topical corticosteroids with poor drug delivery systems and inadequate contact time. In order to achieve local controlled delivery to the lesion with optimal adhesion, we utilized a simple polydopamine chemistry technique inspired by mussels to replicate their adhesive functionality. This was coupled with production of a group of naturally produced polymers, known as polyhydroxyalkanoates (PHA) as the delivery system. Initial work focused on the synthesis of PHA using <i>Pseudomonas mendocina</i> CH50; once synthesized and extracted from the bacteria, the PHAs were solvent processed into films. Polydopamine coating was subsequently achieved by immersing the solvent cast film in a polymerized dopamine solution. Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy confirmed functionalization of the PHA films via the presence of amine groups. Further characterization of the samples was carried out via surface energy measurements and Scanning Electron Microscopy (SEM) micrographs for surface topography. An adhesion test via reverse compression testing directly assessed adhesive properties and revealed an increase in polydopamine coated samples. To further identify the effect of surface coating, LIVE/DEAD imaging and Alamar Blue metabolic activity evaluated attachment and proliferation of fibroblasts on the biofilm surfaces, with higher cell growth in favor of the coated samples. Finally, <i>in vivo</i> biocompatibility was investigated in a rat model where the polydopamine coated PHA showed less inflammatory response over time compared to uncoated samples with sign of neovascularization. In conclusion, this simple mussel inspired polydopamine chemistry introduces a step change in bio-surface functionalization and holds great promise for the treatment of oral conditions. Mussel ; Coating ; Adhesion ; Drug delivery ; Chemistry ; Polymer ; Bacteria ; Polymer science ; Drug ; Nanotechnology ; Chemical engineering ; Biophysics ; Biochemistry ; Materials science ; Organic chemistry ; Biology ; Ecology ; Pharmacology ; Engineering Polymer Surface Interaction Studies ; Oral and gingival health research ; Electrospun Nanofibers in Biomedical Applications
Authors: Parinaz Zivarpour | Jamal Hallajzadeh | Zatollah Asemi | Fatemeh Sadoughi | Mehran Sharifi
Source: Cancer Cell International (review, 2021-10-18)
Field: Materials Science — Biomaterials

Chitosan as possible inhibitory agents and delivery systems in leukemia Leukemia is a lethal cancer in which white blood cells undergo proliferation and immature white blood cells are seen in the bloodstream. Without diagnosis and management in early stages, this type of cancer can be fatal. Changes in protooncogenic genes and microRNA genes are the most important factors involved in development of leukemia. At present, leukemia risk factors are not accurately identified, but some studies have pointed out factors that predispose to leukemia. Studies show that in the absence of genetic risk factors, leukemia can be prevented by reducing the exposure to risk factors of leukemia, including smoking, exposure to benzene compounds and high-dose radioactive or ionizing radiation. One of the most important treatments for leukemia is chemotherapy which has devastating side effects. Chemotherapy and medications used during treatment do not have a specific effect and destroy healthy cells besides leukemia cells. Despite the suppressing effect of chemotherapy against leukemia, patients undergoing chemotherapy have poor quality of life. So today, researchers are focusing on finding more safe and effective natural compounds and treatments for cancer, especially leukemia. Chitosan is a valuable natural compound that is biocompatible and non-toxic to healthy cells. Anticancer, antibacterial, antifungal and antioxidant effects are examples of chitosan biopolymer properties. The US Food and Drug Administration has approved the use of this compound in medical treatments and the pharmaceutical industry. In this article, we take a look at the latest advances in the use of chitosan in the treatment and improvement of leukemia. Leukemia ; Medicine ; Acute leukemia ; Chemotherapy ; Cancer ; Cancer research ; Drug delivery ; Pharmacology ; Chitosan ; Immunology ; Biology ; Internal medicine ; Chemistry ; Biochemistry Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: Mei-Huan Zhao | Chuanhui Zhu | Zhongxiong Sun | Tao Xia | Yifeng Han | Yijie Zeng | Ziyan Gao | Ya-Ping Gong | Xueyun Wang | Jiawang Hong | Wei‐Xiong Zhang | Yonggang Wang | Dao‐Xin Yao | Man‐Rong Li
Source: Chemistry of Materials (article, 2021-12-20)
Field: Materials Science — Materials Chemistry

Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li<sub>2</sub><i>B</i><sup>4+</sup><i>B</i>′<sup>6+</sup>O<sub>6</sub> Oxides High-pressure solid-state synthesis advances boost discoveries of new materials and unusual phenomena but endures stringent recipe conditions, poor yield, and high cost. A methodological approach for accelerated and precisely high-pressure synthesis is therefore highly desired. Here, we take the exotic double-perovskite-related nonmagnetic Li2B+4B′+6O6 as an example to show the pipeline of data-mining, high-throughput calculations, experimental realization, and chemical interception of metastable phases. A total of 140 compounds in 7 polymorph categories were initially screened by the convex hull, which left ∼50% candidates in chemical space on the phase diagram of pressure-dependent polymorph evolution. Li2TiWO6 and Li2TiTeO6 were singled out for experimental testing according to the predicted map of crystal structure, function, and synthesis parameters. Computation on surface energy effect and interfacial chemical strain suggested that the as-made high-pressure R3-Li2TiTeO6 polymorph cannot be intercepted below a critical nanoscale but can be stabilized in heterojunction film on a selected compressive substrate at ambient pressure. The developed methodology is expected to accelerate the big-data-driven discovery of generic chemical formula-based new materials beyond perovskites by high-pressure synthesis and shed light on the large-scale stabilization of metastable phases under mild conditions. Metastability ; Materials science ; Yield (engineering) ; Ambient pressure ; Phase diagram ; Thermodynamics ; Chemistry ; Phase (matter) ; Physics ; Organic chemistry Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Crystal Structures and Properties
Authors: Shuang Zhang | Qing Wang | Chuang Dong
Source: Journal of Materials Informatics (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Composition genes in materials Journal of Materials Informatics (JMI) is an international peer-reviewed, open access journal. The journal provides a platform for presentation, publication, and exchange of materials informatics research, seeking to break down barriers among materials science and engineering, data science and engineering, and artificial intelligence. The journal also provides a venue for presenting innovative approaches to overcome the difficulties in unraveling the complexity of data associated with numerous factors including noise, uncertainty, and small amount, to achieve the quantum jump from data to knowledge. Informatics ; Presentation (obstetrics) ; Data science ; Materials informatics ; Computer science ; Science and engineering ; Health informatics ; Engineering ethics ; Engineering informatics ; Engineering ; Political science ; Medicine Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Electron and X-Ray Spectroscopy Techniques
Authors: Juhyun Kim | Sunlee Han | Young-Jin Seo | Bryan Moon | Youngsoo Lee
Source: Journal of Petroleum Science and Engineering (article, 2021-11-16)
Field: Chemistry — Analytical Chemistry

The development of an AI-based model to predict the location and amount of wax in oil pipelines Wax ; Pipeline transport ; Petroleum engineering ; Flow assurance ; Grid ; Pipeline (software) ; Computer science ; Materials science ; Engineering ; Chemistry ; Mathematics ; Composite material ; Mechanical engineering ; Geometry Petroleum Processing and Analysis ; Structural Integrity and Reliability Analysis ; Water Systems and Optimization
Authors: Giuseppe Bianco | Ambreen Nisar | Cheng Zhang | Benjamin Boesl | Arvind Agarwal
Source: Journal of the American Ceramic Society (article, 2021-11-15)
Field: Materials Science — Ceramics and Composites

A critical analysis of the parameters affecting the oxidation behavior of ultra‐high‐temperature diboride ceramics Abstract In the last few decades, research on the processing and properties of ultra‐high‐temperature ceramics (UHTCs) has generated a substantial base of knowledge and left several unanswered questions. There is a large scatter in the literature data associated with the processing of UHTC borides prompting the non‐reproducibility and non‐uniformity in the microstructure and, thus, desired properties. Herein, the data on the oxidation behavior of UHTC borides ubiquitous in the entire literature are analyzed to understand the effect of composition, sintering parameters, densification, grain size, and oxidation conditions. A conjunction of graphical methods has been utilized to converge the scattered data and correlate the effect of variables and testing environment on the oxidation behavior. It was concluded that high densification (&gt;95%), large grain size (∼8 μm), and 20–30 vol.% of Si‐containing additives (SiC, Ta 5 Si 3 , and TaSi 2 ) could augment the oxidation resistance. The study elucidates that oxide scale thickness should be preferred over mass gain in future studies as a metric for measuring oxidation. The analysis presented here will allow the UHTC community to optimize diboride materials' design for hypersonic applications. The developed database on the oxidation performance of diborides will also transfer knowledge beyond the memory banks of the experts in the field. Furthermore, well‐structured databases such as the one developed herein could be employed in data‐driven approaches to optimize the design and manufacturing of ultra‐high‐temperature materials in an efficient scheme. Materials science ; Ceramic ; Microstructure ; Sintering ; Grain size ; Oxide ; Process engineering ; Metallurgy Advanced ceramic materials synthesis ; Advanced materials and composites ; MXene and MAX Phase Materials