jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Y. Charles | Hung Tuan Nguyen | Kevin Ardon | Monique Gaspérini
Source:  (preprint, 2019-12-18)
Field: Materials Science — Metals and Alloys

Scale Transition in Finite Element Simulations of Hydrogen–Plasticity Interactions The development of hydrogen-based energetic supply chain leads to increased interest in the phenomenon of hydrogen-material interaction, especially for metallic materials [see (Djukic et al. 2016) and (Traidia et al. 2018) for a review of hydrogen-assisted cracking models; (Ghosh et al. 2018) for a global description of these interactions for pipeline and pressure vessel; (Djukic et al. 2019) for a comprehensive review of the embrittlement mechanisms interactions in steels and iron; and (Martin et al. 2019) for a review of hydrogen-enhanced localized plasticity experimental results and the recent warning by Lynch (2019) on these mechanisms].Aside from the experimental aspect, driven by the progress of observation and characterization devices [such as nano-scale experiments (Alvaro et al. Plasticity ; Finite element method ; Anisotropy ; Crystal plasticity ; Materials science ; Macroscopic scale ; Isotropy ; Crystal (programming language) ; Hydrogen ; Scale (ratio) ; Diffusion ; Mechanics ; Computation ; Composite material ; Thermodynamics ; Chemistry ; Physics ; Mathematics ; Computer science ; Optics Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Nuclear Materials and Properties
Authors: Yuri A. Yakovlev | Petr A. Zumberov
Source: E3S Web of Conferences (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Protection of materials from hydrogen accumulation The article is concerned with possible accidents caused by high concentrations of hydrogen in metals. The problem of using recycled metal is considered. The mechanisms of hydrogen accumulation are described. Among other things, we propose an introduction to the output control of hydrogen concentrations. The results of reducing the concentration of diffuse-mobile hydrogen in steels after ultrasonic treatment are described. Hydrogen ; Metal ; Materials science ; Metallurgy ; Chemistry ; Forensic engineering ; Chemical engineering ; Engineering ; Organic chemistry Material Properties and Failure Mechanisms ; Engineering Diagnostics and Reliability ; Engineering and Environmental Studies
Authors: Ali H. Hallem et al. Ali H. Hallem et al. | TJPRC
Source: International journal of mechanical and production engineering research and development (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Improving Oxidation Behavior of (Alpha- Beta) (Cu-Zn40) Brass by Aluminum Addition Brass alloys with a zinc content of 35 % and more have a mixture of the alpha (FCC) and beta (BCC) phases, that causes an increasing in hardness significantly. Further, this alloy can be formed only by hot-working. Therefore, it appears problematic of oxidation at high temperature. This leads to create an idea of improving oxidation behavior of the α+β (Cu-Zn40) brass alloy by adding different amounts of aluminum(1, 3 and 5) wt %. Cyclic oxidation tests were conducted on the α+β (Cu-Zn40) brass with and without aluminum in the air at temperatures range between 500-700°C for 18 hours at 6 hours cycle. All specimens exhibited parabolic oxidation rate dependence and the value of K p for ( α+ β) (Cu-Zn40) brass alloy with aluminum is nearly lower than that for(α+β) (Cu-Zn40) brass alloy under the same condition. The phases appear in the cyclic oxidation of α+β (Cu-Zn40) brass surface after addition of aluminum under further most test situations as exposed by XRD examination are (Al 2 O 3 , ZnO, CuO). Brass ; BETA (programming language) ; Alpha (finance) ; Aluminium ; Metallurgy ; Copper ; Chemistry ; Radiochemistry ; Materials science ; Inorganic chemistry ; Nuclear chemistry ; Psychology ; Computer science ; Clinical psychology Metallurgy and Material Science
Authors: Marcin Krukowski | Piotr Siwicki
Source: Acta Scientiarum Polonorum Formatio Circumiectus (article, 2019-12-15)
Field: Materials Science — General Materials Science

PRIMARY ANALYSIS OF THE TRAJECTORY OF FLOATING PARTICLES IN A COMPOUND CHANNEL The aim of the study was to determine the parameters of the stream transport capacity using turbulent diffusion coefficients using the imaging technique and to compare them with the coefficients obtained as a result of the measurement with the ADV (acoustic Doppler velocimeter) probe in a compound channel. Primary (astronomy) ; Trajectory ; Channel (broadcasting) ; Environmental science ; Computer science ; Telecommunications ; Physics ; Astrophysics ; Astronomy Material Properties and Applications ; Coal Combustion and Slurry Processing
Authors: Megha Rao | Søren Højgaard Jensen | Xiufu Sun | Anke Hagen | Mogens Bjerg Mogensen
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2019-03-02)
Field: Materials Science — Materials Chemistry

Effect of Leaks in Solid Oxide Electrolysis Cells Tested for Durability under Co-Electrolysis Conditions Solid oxide electrolysis cells have an immense potential in converting CO<sub>2</sub> and H<sub>2</sub>O into syngas during co-electrolysis operation. The produced syngas can be further converted into hydrocarbons. This kind of technology is called power-to-gas or power-to-liquid. To produce hydrocarbons via this route, durability of the cells is still a challenge, which needs to be further investigated in order to improve the cells. In this work, various nickel-yttria stabilized zirconia (Ni-YSZ) fuel electrode supported or YSZ electrolyte supported cells, cerium gadolinium oxide (CGO) barrier layer, and an oxygen electrode are investigated for durability under co-electrolysis conditions in both galvanostatic and potentiostatic conditions. While changing the gas on the oxygen electrode, keeping the fuel electrode gas composition constant, a change in the gas concentration arc was observed by impedance spectroscopy. Measurements of open circuit potential revealed the presence of leaks in the setup. It is speculated that the change in concentration impedance may be related to the leaks. Furthermore, the cells were also tested under pressurized conditions to find an inter-play between the leak rate and the pressure. A mathematical modeling together with electrochemical and microscopy analysis is presented. Durability ; Electrolysis ; Materials science ; Polymer electrolyte membrane electrolysis ; Oxide ; Metallurgy ; Waste management ; Environmental science ; Composite material ; Electrode ; Chemistry ; Engineering ; Electrolyte Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalysis and Oxidation Reactions
Authors: Khaled Alseud
Source: Open PRAIRIE (South Dakota State University) (article, 2019-01-01)
Field: Materials Science — Biomaterials

Design, Synthesis and Biological Screening of Novel Cucs-inspired Estrone Analogs towards Treatment of Pancreatic Adenocarcinoma Pancreatic cancer is currently the fourth most deadly type of cancer globally. It is expected to become the second by 2030, due to its poor prognosis and its resistance to the current standard treatment, Gemcitabine. Moreover, the survival rate after treatment is low compared to other cancer types, which suggests an urgent need for new potent and safe treatment agents. Recently, the triterpenoid, cucurbitacin, has shown promising antiproliferative activity against human pancreatic cancer cells in a dose- and timedependent manner, and decreased pancreatic tumor size in combination with gemcitabine in vivo. However, the use of cucurbitacin in clinical studies has been hindered by its low yield from natural sources and challenging total chemical synthesis. In order to overcome this obstacle, we have developed molecular-modeling based strategy that resulted in the installation of cucurbitacin pharmacophores onto an estrone scaffold to generate novel hybrid analogs that showed a promising antiproliferative activity. In-silico drug design results showed that modification of these compounds at C11 possessing high binding affinity towards more than one of pancreatic molecular targets such as EGFR, and Erk, kinase domains. Based on that total of 25 novel analogs have been synthesized by adopting multiple step organic synthesis. The ant proliferation activities of the novel analogs were biologically investigated against PANC-I, AsPC-I, and BXPC-3 pancreatic cell lines in 2D and 3D models using MTT and CellTiter assays, respectively. Five analogs showed potent IC50 values compared to gemcitabine and cucurbitacin B, and were further studied for cell cycle inhibition, EGFR signaling and caspase 3/7 activity in 2D models. Additional studies showed these analogs arrested the cell cycle in the G1 phase, inhibited activation of EGFR and the downstream MAP kinase Erk. The present study shows, for the first time, that C11 modified cucurbitacin-estrone hybrid analogs possess more antiproliferative activities than the standard chemotherapy regimen against pancreatic cancer cell lines and provide potential drug candidates for preclinical application. Estrone ; Adenocarcinoma ; Computational biology ; Computer science ; Chemistry ; Biology ; Medicine ; Internal medicine ; Estrogen ; Cancer Nanoparticle-Based Drug Delivery ; Cancer Research and Treatments ; Advanced biosensing and bioanalysis techniques
Authors: Jasmine Chaudhary | Akash Jain | Rohini Manuja
Source: Journal of Applied Pharmaceutical Science (article, 2019-12-01)
Field: Chemistry — Organic Chemistry

Novel 4-hydroxy-N'-[(1E)-substituted-phenylmethylidene] benzohydrazide analogs (hydrazones) as potent antibacterial and anti-oxidant agents In the present study, a series of 4-hydroxy-N-[(1E)-substituted-phenylmethylidene] benzohydrazide analogs was synthesized, characterized, and evaluated for their antibacterial and anti-oxidant activity. All the tested compounds show high antibacterial activity with compound AR 7 , N-(3,4,5-trimethoxybenzylidene)-4-hydroxybenzohydrazide as the most active compound, whereas compounds AR 10 (hydrogen peroxide scavenging) and AR 8 (2,2-diphenyl-1picrylhydrazyl radical scavenging activity method) were found to possess maximum anti-oxidant activity indicating that different mechanisms are involved in different anti-oxidant determination methods. Anti oxidant ; Chemistry ; Hydrazone ; Combinatorial chemistry ; Antibacterial activity ; Stereochemistry ; Organic chemistry ; Bacteria ; Antioxidant ; Biology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds
Authors: Yuliia Matiichuk | В. В. Огурцов | V. S. Matiychuk
Source: Фармацевтичний часопис (article, 2019-04-02)
Field: Chemistry — Organic Chemistry

СИНТЕЗ ТА ПРОТИПУХЛИННА АКТИВНІСТЬ 2-(1H-БЕНЗІМІДАЗОЛ-2-ІЛ)- І 2-БЕНЗТІАЗОЛ-2-ІЛ-3-(5-АРИЛФУРАН-2-ІЛ)АКРИЛОНІТРИЛІВ Мета роботи. Синтез та дослідження протипухлинної активності 2-(1H-бензімідазол-2-іл)- і 2-бензтіазол-2-іл-3-(5-арилфуран-2-іл)акрилонітрилів.&#x0D; Матеріали і методи. Органічний синтез, 1Н ЯМР спектроскопія, елементний аналіз, фармакологічний скринінг.&#x0D; Результати й обговорення. Взаємодією 5-арилфурфуролів з (1H-бензімідазол-2-іл)- та бензтіазол-2-ілацетонітрилом отримано ряд нових 2-(1H-бензімідазол-2-іл)- та 2-бензтіазол-2-іл-3-(5-арилфуран-2-іл)акрилонітрилів. Структуру синтезованих сполук підтверджено елементним аналізом та спектроскопією 1Н ЯМР. Здійснено дослідження біологічної активності синтезованих сполук. Встановлено, що вони проявляють протипухлинну дію різного рівня зі значеннями mean GP = 32.11 – 102.31%.&#x0D; Висновки. Розроблено методику синтезу 2-(1H-бензімідазол-2-іл)- та 2-бензтіазол-2-іл-3-(5-арилфуран-2-іл)акрилонітрилів. Досліджено протипухлинну активність синтезованих сполук. Ідентифіковано сполуку-хіт – 2-(1H-бензімідазол-2-іл)-3-[5-(4-хлорофеніл)фуран-2-іл]-акрилонітрил, перспективну для подальшої оптимізації. Mathematics Synthesis and Reactions of Organic Compounds ; Free Radicals and Antioxidants ; Synthesis and biological activity
Authors: Saumya Gurtu | S. Rai | U. Deva Priyakumar
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2019-07-01)
Field: Materials Science — Materials Chemistry

Comparative study of the efficiency of Au, Ag, Pd and Pt based mono and bimetallic trimer clusters for the CO oxidation reaction Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad-500 032, India Theoretical Science Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru-560 001, India <em>E-mail:</em> deva@iiit.ac.in <em>Manuscript received online 29 April 2019, revised and accepted 23 May 2019</em> Understanding synergistic effect by calculating electronic structure is essential to fine-tune the catalytic properties of bimetallic nanoalloy clusters which might be used for design of novel efficient catalysts. Density functional theory PBE0 calculations were performed to investigate the structure and energetics of various intermediates involved in the CO oxidation reaction catalyzed by Au<sub>3-x</sub>Y<sub>x</sub> (x = 0–3 and Y denotes Ag or, Pt or, Pd) trimeric clusters through two possible pathways: EleyRideal (ER) and Langmuir-Hinshelwood (LH). The results of this investigation show that the catalytic behavior of the nanocluster highly depends on its composition and the reaction site taken into consideration. The most active reaction centres of goldsilver, gold-palladium, gold-platinum clusters are gold, palladium and platinum atoms respectively. The gold-silver clusters and AuPt<sub>2</sub> prefer ER mechanism whereas, gold-palladium and Au<sub>2</sub> Pt selectively favour LH mechanism in comparison to the other. Bimetallic clusters, in general, are more efficient in comparison to their pristine mono-metallic counterparts, in activating the O-O bond for the reaction and have relatively easy CO<sub>2</sub> dissociation. Overall results indicate that the alloyed clusters could potentially have a better catalytic activity as compared to pure gold clusters for CO oxidation at low temperatures. Trimer ; Bimetallic strip ; Chemistry ; Catalysis ; Materials science ; Crystallography ; Organic chemistry ; Dimer Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Nandhakumar Palraj | Vairathevar Sivasamy Vasantha | N. Chidambaranathan | M. Vijayan
Source: Asian Journal of Pharmacy and Pharmacology (article, 2019-07-01)
Field: Materials Science — Biomaterials

Evaluation of anti-inflammatory and antinociceptive effects of latex from Pergularia daemia in experimental animal models Background: Pergularia daemia (Apocynaceae) plays an important role in traditional ayurvedic and siddha for the treatment of asthma, bronchitis, and jaundice. Interestingly, the latex of (PDL) is applied to cure Pergularia daemia headache, migraine, boils, wounds and scabies. Nociception ; Traditional medicine ; Medicine ; Internal medicine Phytochemistry and Bioactive Compounds ; Phytochemistry and Bioactivity Studies ; Cancer Treatment and Pharmacology
Authors: Timothy K. Tippin
Source: Carolina Digital Repository (University of North Carolina at Chapel Hill) (article, 2019-08-15)
Field: Materials Science — Biomaterials

Novel approaches to assess the efficacy and toxicity of intestinal absorption enhancers Hydrophilic molecules do not easily cross the intestinal epithelium. One approach to improve intestinal absorption of hydrophilic compounds is to reversibly modulate tight junctions by co-administration of a paracellular permeability enhancer (PPE). Currently, there is no enhancer that has shown sufficient potency or sufficiently low toxicity to be used for this purpose in humans. The potency of PPEs is routinely assessed in vitro using cell monolayers. However, in vitro potency determinations typically underestimate the concentrations of PPEs that are required to improve the intestinal absorption of hydrophilic compounds in animals. Studies in this work demonstrated that components present in intestinal fluid, when introduced to cell monolayers, substantially reduced the potency of amphiphilic PPEs by sequestration in mixed micelles of intestinal fluid. Addition of serum on the basolateral side, to simulate the presence of blood components on the serosal side of the intestinal epithelium, had only a modest impact on PPE potency. Agitation of cell monolayers, representing intestinal motility, increased the apparent potency of amphiphilic PPEs, by reducing the height of the unstirred water layer. Therefore, incorporation of 1) components of intestinal fluid and 2) features of intestinal motility into the cell culture model are recommended for improved predictivity of PPE potency. A major concern affecting the use of PPEs in humans is that theymay increase the risk of systemic exposure of toxins, though this has not been studied directly. In this work, the model amphiphilic PPE, hexadecylphosphocholine, was found to increase the in vitro flux of lipopolysaccharide across Caco-2 cells, but only at relatively toxic concentrations, as measured by a novel quantitative histological technique. After transient intestinal administration of the minimum effective dose of hexadecylphosphocholine to rats, marked intestinal damage was observed, but no evidence for systemic absorption of lipopolysaccharide was found. These studies provide evidence that even at high doses of PPEs that might cause some intestinal damage, significant amounts of lipopolysaccharide are not absorbed. The results obtained in this study challenge the current dogma that intestinal absorption enhancers are likely to cause systemic exposure to microbial toxins and resultant toxicity by compromising the intestinal epithelial barrier. Toxicity ; Absorption (acoustics) ; Enhancer ; Biology ; Chemistry ; Computational biology ; Medicine ; Biochemistry ; Internal medicine ; Materials science Electrospun Nanofibers in Biomedical Applications ; Pancreatic function and diabetes ; Pancreatitis Pathology and Treatment
Authors: Yamile Leonor | Vladímir V. Kouznetsov | Vladimir Kouznetsov | A Rassi | Marin Neto | J | C Bern | A Cavalli | M Bolognesi | E Chatelain | K Bonney | E Torreele | B Trunz | D Tweats | M Kaiser | R Brun | S Caldas | I Caldas | A Ceclio | L Diniz | A Talvani | M Bahia | I De Andrade | T Martins | Do Nascimento | Diniz Lde | F | M Pinazo | G Espinosa | M Gllego | P Lpez-Chejade | J Urbina | I Molina | F Salvador | A Snchez-Montalv | J Gmez I Prat | B Trevio | E Sulleiro | J Alonso-Padilla | A Rodrguez | Bs ; ) Hall | S Wilkinson | A Mazzetti | Taf Martins | V Sueth-Santiago | D Decote-Ricardo | A Morrot | C Freire-De-Lima | Mef Lima | G Lepesheva | X Du | C Guo | E Hansell | P Doyle | C Caffrey | J Cazzulo | V Stoka | V Turk | M Branquinha | Ssc Oliveira | L Sangenito | C Sodre | L Kneipp | D | V Duschak | A Couto | S Gillmor | C Craik | R Fletterick | K Martinez-Mayorga | K Byler | A Ramirez-Hernandez | Terrazas-Alvares De | J Mckerrow | Y Zhou | J Engel | S Barr | K Warner | B Kornreic | J Piscitelli | A Wolfe | M Sajid | S Robertson | L Brinen | W Doherty | J James | P Evans | L Martin | N Adler | T Schirmeister
Source:  (article, 2019-04-19)
Field: Chemistry — Organic Chemistry

Cruzain Inhibitors as Prominent Molecules with The Potential to become Drug Candidates against Chagas Disease Chagas disease, a parasitic, endemic infection affects about 10-15 million of people all over Latin America. In addition, Chagas disease has an increased global impact in nonendemic areas due to immigration patterns. More than 10, 000 deaths are caused by this disease each year, and nearly 70 million people are susceptible to infection. Although Chagas disease was identified more than 100 years ago, current therapeutic options for this condition are limited mainly to two ineffective drugs, benznidazole and nifurtimox. These two drugs are not optimal as currently applied because they show substantial toxicity, require long courses of administration and have inconsistent efficacy. In light of these problems, safer and more effective therapeutic options for patients with Chagas disease are clearly needed. Many candidate drugs are currently being tested. Among them, cruzapain inhibitors are considered promising agents that have been shown to have potential for more effective treatment of the chronic form of Chagas disease. In this work we review briefly the most significant advance in the design of new molecules able to kill Trypanosoma cruzi via an inhibition of the enzyme cruzain (also referred to as cruzipain, the full-length native enzyme). Chagas disease ; Drug ; Disease ; Pharmacology ; Trypanosoma cruzi ; Medicine ; Virology ; Computer science ; Internal medicine ; Parasite hosting Synthesis and Biological Evaluation ; Trypanosoma species research and implications
Authors: Sadia A. Hessein | Nermin El -Seadawy | Abeer Ali | C Nmr | Co) | H | N | Nh-C-N=ch | Hz | Nh=c Hn-C-N | C | Hn-C-N-Ch | % | Abd References | A El-All | A Hassan | S Osman | H Yosef | W Abdel-Hady | M El-Hashash | S Atta-Allah | M Ali | A Rashedy | K Abdellatif | R Bakr | M Ahsan | T Ali | F Denizot | R Lang | M El-Naggar | H Awad | M Mady | Y Esvan | F Giraud | E Pereira | V Suchaud | L Nauton | V Thry | L Dezhenkova | D Kaluzhny | V Mazov | A Shtil | F Anizon | P Moreau | G Moustafa | A Magd-El-Din | T Hafez | G Hassan | D Abdel Rahman | E Abdelmajeed | R Refaey | M Salem | Al | Y Nissan | S Hessein | H Sorror | E Mohi-El-Deen | E Abd El-Meguid | Sh | E Hasabelnaby | E Karam | Nossier | T Mosmann | B Naguib | H El-Nassan | M Naim | O Alam | N Fawaz | J Md | P Alam | B Zhao | Y Li | P Xu | Y Dai | C Luo | Y Sun | J Ai | M Geng | W Duan
Source: Middle East Journal of Applied Sciences (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Evaluation Antitumor Activity of Some Novel fused NitrogenousRings Containing Pyrazolo [3, 4-b] pyridine Moiety A simple route was performed for the synthesis of variety of some novel heterocyclic compounds bearing pyrazole moiety based on pyrazolo [3, 4-b] pyridine-5-carbonitrile (2a-c). Also, the compound of N-(4-(4-chlorophenyl)-5-cyano-3-methyl-1-phenyl-4, 7-dihydro-1H-pyrazolo [3, 4-b] pyridin-6yl)formimidate (6a) was considered the second intermediate through the interaction with different reagents to afford more than one fused heterocyclic ring 7-11. All the newly synthesized compounds have been characterized on the basis of IR, 1 H-NMR, 13 C-NMR spectral data and mass spectroscopy as well as physical data. The synthesized compounds were evaluated for their the antitumor activity against Hepatocellular carcinoma (HePG-2) and Colorectal adeno carcinoma (Caco-2) via the standard MTT method. The investigation of cytotoxicity screening data showed that compounds 6c, 6b and 5 promising strong cytotoxic activity against the tested human cancer cell lines. Moiety ; Pyridine ; Chemistry ; Stereochemistry ; Ring (chemistry) ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives