Computational Characterization
Mostrando 1-12 de 115 artigos, teses e dissertações.
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1. In vitro Antioxidant and Anticholinesterase Activities of Ouratea fieldingiana (Gardner) Eng. Leaf Extract and Correlation with Its Phenolics Profile with an in silico Study in Relation to Alzheimer’s Disease
Ouratea fieldingiana is a native medicinal plant from Northeastern Brazil and many biological properties are due to the phenolic constituents. The objective of this work was performing the characterization of O. fieldingiana leaf constituents to correlate with antioxidant and anticholinesterase activities by in vitro and in silico studies and thus contribute
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX
In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O·NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen
Quím. Nova. Publicado em: 2021-03
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3. COMPUTATIONAL ANALYSIS OF LOAD VENTILATION IN BROILER TRANSPORT
ABSTRACT The characterization of ventilation during the transport of broiler chickens is essential for identifying and characterizing the potential problems of a convective heat flow and its effects on the welfare and the health and production conditions of the chickens. The objective of this study was to evaluate the ventilation patterns in two layout model
Eng. Agríc.. Publicado em: 2021-02
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4. QUADRATURE ALGORITHMS FOR PHASE EQUILIBRIUM OF CONTINUOUS MIXTURES
Abstract Several methods for computing the Gauss-Christoffel quadrature used for the adaptive characterization of continuous mixtures were compared as to their efficiency and robustness. Two mixtures with molar fraction distribution given by truncated gamma distributions were used. We analyzed the Product-Difference, the Golub-Welsch, the Long Quotient-Modif
Braz. J. Chem. Eng.. Publicado em: 09/12/2019
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5. SOIL COMPACTION AND THE STABILITY OF LEVEES OF AQUACULTURE PONDS
ABSTRACT The aim of this work was to evaluate the effects of variations in soil compaction on the stability of the slope embankments of fish farms used in aquaculture. Computational modeling was performed using the RocScience Slide 6.0 program, simulating filling scenarios, fast lowering and stationary regimes for the full operation of the fish farms. The da
Eng. Agríc.. Publicado em: 04/11/2019
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6. Three-dimensional numerical simulation of flow in vertical slot fishways: validation of the model and characterization of the flow
RESUMO As escadas para peixes com ranhuras verticais permitem que ocorra a dissipação da energia do escoamento em função da forma da bacia, dos defletores, da declividade longitudinal e da largura da ranhura vertical. Estas estruturas devem apresentar padrões médios e turbulentos do escoamento compatíveis com os peixes que irão transpô-la. Tipicame
RBRH. Publicado em: 11/04/2019
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7. RADIOACTIVE CEMENT OF PMMA AND HAP-Sm-153, Ho-166, OR RE-188 FOR BONE METASTASIS TREATMENT
RESUMO Polymethylmetacrylte (PMMA) é um composto utilizado na indústria e desde os anos 80's também tem sido empregado nas áreas odontológica e biomédica como constituinte de cimentos ósseos. A hydroxyapatite (HAp) é uma biocerâmica produzida naturalmente nos ossos. Esses dois componentes são constituintes fundamentais no preparo de cimentos ósseo
Acta ortop. bras.. Publicado em: 2019-02
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8. Characterization of Phase Transformations and Microstructural Changes in an API 5CT L80 Steel Grade During Ni Alloy Laser Cladding
The superficial coatings in micro-alloyed steel pipes has been a pointed way to decrease the corrosion problems in oil and gas industry. However, little emphasis has been given to the substrate. The effects of the deposition method on the steel microstructure and properties are still not well described. In this context, this work studied the effect of Ni sup
Mat. Res.. Publicado em: 26/07/2018
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9. Characterization of mineral wools obtained from ornamental rock wastes
Abstract The study aimed to characterize the mineral wools obtained from wastes of the cutting step of marble and granite, in order to evaluate the possibility of their use on an industrial scale. Mixtures of marble and/or granite wastes were prepared in order to reach the chemical composition of rock and glass wools. The batches were melted in an electric a
REM, Int. Eng. J.. Publicado em: 2018-07
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10. Quantitative MRI data in Multiple Sclerosis patients: a pattern recognition study
Abstract Introduction Multiple Sclerosis (MS) is a neurodegenerative disease characterized by inflammatory demyelination in the central nervous system. Quantitative Magnetic Resonance Imaging (qMRI) enables a detailed characterization of brain tissue, but generates a large number of numerical results. In this study, we elucidated the main qMRI techniques a
Res. Biomed. Eng.. Publicado em: 28/05/2018
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11. Atherosclerotic plaque characterization using plaque area variation in IVUS images during compression: a computational investigation
INTRODUCTION: The rupture of atherosclerotic plaques causes millions of death yearly. It is known that the kind of predominant tissue is associated with its dangerousness. In addition, the mechanical properties of plaques have been proved to be a good parameter to characterize the type of tissue, important information for therapeutic decisions. METHODS: Ther
Rev. Bras. Eng. Bioméd.. Publicado em: 2014-06
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12. Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol
(E)-2-{[(2-Aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butyl-phenol ( 3: ), a ligand containing an intramolecular hydrogen bond, was prepared according to a previous literature report, with modifications, and was characterized by UV-vis, FTIR, ¹H-NMR, 13C-NMR, HHCOSY, TOCSY and cyclic voltammetry. Computational analyses at the level of DFT and TD-DFT were
Quím. Nova. Publicado em: 2014