Electrostatic Model
Mostrando 1-12 de 275 artigos, teses e dissertações.
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1. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Evaluation of Mass Loss in Different Stages of Printed Circuit Boards Recycling Employed in Temperature Controllers
The aim of this work was to evaluate mass loss in each stage of the recycling process for metal recovery from PCBs of controllers and temperature indicators of cold chambers. The stages of process consists of grinding, particle size classification, magnetic and electrostatic separation. It was analyzed 13 kg of PCBs. These PCBs were crushed and ground. The g
Mat. Res.. Publicado em: 02/12/2019
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3. Compatibility of GROMOS-Derived Atomic Parameters for Lipopolysaccharide Membranes with the SPC/E Water Model and Alternative Long-Range Electrostatic Treatments Using Single Nonbonded Cutoff and Atom-Based Charge Schemes
Recent developments of GROMACS v.2016 ceased to support methodological approaches used in the development and validation of the GROMOS force field. We investigated the performance of a previously developed extension of the GROMOS force field for lipopolysaccharides to reproduce the structural dynamics of bacterial outer membrane (OM) using a single cutoff fo
J. Braz. Chem. Soc.. Publicado em: 21/10/2019
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4. STUDY OF THE CHROMIUM(VI) REMOVAL FROM AQUEOUS SYSTEMS BY COBALT NANOPARTICLES
The cobalt nanoparticles (NPs-Co) were synthesized and applied in the removal of Cr(VI). The obtained nanomaterials presented magnetic properties and were characterized by the techniques of Transmission Electron Microscopy and X-ray diffraction. The NPs-Co, with a diameter of less than 50 nm, had a composition based on metallic cobalt and cobalt oxide. The N
Quím. Nova. Publicado em: 18/07/2019
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5. Pyrazolyl-Tetrazoles and Imidazolyl-Pyrazoles as Potential Anticoagulants and their Integrated Multiplex Analysis Virtual Screening
This article reports a novel virtual screening algorithm seeking the rational identification of novel lead anticoagulants. Seven 5-(3-methyl-1-aryl-1H-pyrazol-4-yl)-1H-tetrazoles and seven novel 1-aryl-4-(4,5-dihydro-1H-imidazol-2-yl)-3-methyl-1H-pyrazoles were obtained in three steps starting from arylhydrazine hydrochlorides as raw materials in good yields
J. Braz. Chem. Soc.. Publicado em: 2019-01
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6. Selective Adsorption of AuIII from Aqueous Solution Using 2,5-Dimercapto-1,3,4-thiadiazole Modified Persimmon Tannin
A one-pot synthesized persimmon tannin (PT)-based novel biosorbent modified with 2,5-dimercapto-1,3,4-thiadiazole (DMTD) was prepared for the selective adsorption of AuIII from aqueous mixtures. The synthesized biosorbent was designated as DMTD-PT and characterized using elemental analysis, zeta potential, Fourier transform infrared (FTIR) spectroscopy and X
J. Braz. Chem. Soc.. Publicado em: 2018-07
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7. SPRAY DRIFT AND CATERPILLAR AND STINK BUG CONTROL FROM AERIAL APPLICATIONS WITH ELECTROSTATIC CHARGE AND ATOMIZER ON SOYBEAN CROP
ABSTRACT: The use of aerial application with electrostatic charge is an alternative to improve the quality of insecticide applications in soybean crop. The objective of this study was to evaluate the drift and chemical control of the caterpillar and stink bug complex promoted by aerial applications of insecticide in the soybean crop, using electrostatic spra
Eng. Agríc.. Publicado em: 2017-12
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8. ESPECIAÇÃO TERMODINÂMICA DE METAIS TRAÇO COM SUBSTÂNCIAS HÚMICAS: O MODELO NICA-DONNAN
This work presents a critical overview of the NICA-Donnan model for trace metal thermodynamic speciation with humic substances obtained from natural organic matter in soils, natural waters and anthropogenic sources. A first part covers the theoretical aspects of the model, how to obtain good experimental data and perform the modelling. A second part deals wi
Quím. Nova. Publicado em: 2017-10
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9. Multifunctional Imidazole-Derived Polymeric Catalyst for Dephosphorylation Reactions Potentiated by Cationic and Anionic Micelles
Results confirm the catalytic potential of imidazole groups anchored on the polymeric backbone of polyvinylimidazole (PVI) in dephosphorylation reactions with di- and tri-phosphoesters, promoting impressive enhancements up to 107-fold. We propose the imidazole groups on PVI react by nucleophilic catalysis (neutral specie) with a phosphate triester and bifunc
J. Braz. Chem. Soc.. Publicado em: 2016-02
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10. Nonlinear Dynamic Analysis of Electrostatically Actuated Single-walled Carbon Nanotubes Using Nonlocal Elasticity
AbstractThe paper investigates the effects of application of nonlocal elasticity theory on electromechanical behaviors of single-walled carbon nanotubes under electrostatic actuation. The influences of different dimensions and boundary conditions on the vibration and dynamic instability of the carbon nanotubes are studied, in detail, using this theory. The r
Lat. Am. j. solids struct.. Publicado em: 2015-07
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11. Modeling the pull-in instability of the CNT-based probe/actuator under the Coulomb force and the van der Waals attraction
Carbon nano-tube (CNT) is applied to fabricate nano-probes, nano-switches, nano-sensors and nano- actuators. In this paper, a continuum model is employed to obtain the nonlinear constitutive equation and pull-in instability of CNT-based probe/actuators, which includes the effect of electrostatic interaction and intermolecular van der Waals (vdW) forces. The
Lat. Am. j. solids struct.. Publicado em: 2014-12
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12. Antimicrobial analysis of films processed from chitosan and N,N,N-trimethylchitosan
Chitosan and its derivatives have been proposed as bactericidal and fungicidal agents against a large numbers of gram-negative and gram-positive bacteria and fungi. Some antimicrobial mechanisms have been proposed for chitosan, with the most widely acceptable being the presence of charged-NH3+ groups in the polymer backbone and its interactions with the bact
Braz. J. Chem. Eng.. Publicado em: 2014-09