Atomic Models
Mostrando 1-12 de 119 artigos, teses e dissertações.
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1. 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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2. Kinetic Analysis of Lead Removal by Natural Hydroxyapatite from Aqueous Solution in High Concentration
The aim of this work was to study of the kinetic of Pb(II) sorption, in high lead concentration aqueous solution, by the natural hydroxyapatite (HA) and to verify whether there is a different behavior between natural and synthetic HA under different lead concentrations. Batch experiments were carried out using solutions with high lead concentration, with the
Mat. Res.. Publicado em: 30/09/2019
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3. DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO
This work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using thermogravimetry (TG) at different heating rates (β) of 10, 15 a
Quím. Nova. Publicado em: 26/08/2019
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4. Teaching Chemistry Based on the Stimulus Equivalence Model
Resumo Este estudo teve por objetivo verificar os efeitos de um procedimento, elaborado com base no modelo de equivalência de estímulos, para ensinar a nomear 10 elementos químicos, a partir de suas representações simbólicas e de seus respectivos números e modelos atômicos. Participaram oito alunos do Ensino Médio. Utilizaram-se quatro classes de es
Paidéia (Ribeirão Preto). Publicado em: 31/01/2019
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5. Esfuerzo de corte en Interfaces Fe/Fe3O4
Abstract The mechanical stability of oxides formed on metallic alloys is a key concern in the determination of component susceptibility to the medium in contact and the applicability of the alloy to high temperatures and other extreme conditions. In this context, the energy of adhesion is a key parameter. Density functional Theory (DFT) and other atomistic m
Matéria (Rio J.). Publicado em: 19/07/2018
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6. Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ a un nivel de calculo DFT y un modelo de solvatación PCM
In this paper, two models of humic acids, the Temple-Northeastern-Birmingham (TNB) and Kolla models, were studied. Also, the complexation reaction of the structures formed by the interaction of the TNB and Kolla models with Al3+, Ca2+, Mg2+, Zn2+, K+ and NH4+ cations, common in agricultural soils, was studied. These calculations were made for the complexes,
Quím. Nova. Publicado em: 2017-04
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7. The Development of Structure Model in Metallic Glasses
Metallic glasses (amorphous alloys) have grown from a singular observation to an expansive class of alloys with a broad range of scientific interests. Their unique properties require a robust understanding on the structures at the atomic level while alloys in this class have a similar outlook on the microstructure. In this review, we went through the history
Mat. Res.. Publicado em: 06/02/2017
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8. Explorando as percepções de professores em serviço sobre as visualizações no ensino de química
Taking into account the requirements for the teaching of chemistry, several visualization resources (software, videos, animations, molecular models, among others) are available. These visual aids are used in order to enhance the understanding of chemical phenomena in the classroom. However, many teachers make scant use of these resources, limiting macroscopi
Quím. Nova. Publicado em: 2013
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9. Química e filosofia: rumo a uma frutífera colaboração
This review seeks to present a brief history of the philosophy of chemistry and the major issues discussed in the framework of this emerging discipline of philosophy of science, such as the question of physicalist reductionism and physical and chemical causality. In this vein, it also addresses the current debate over relevant issues of chemical world such a
Quím. Nova. Publicado em: 2013
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10. Simulações de líquidos super-resfriados via dinâmica molecular
This work presents the study of two models of glass-forming liquids using molecular dynamics simulations. The first model aims to analyze the effects on glassy dynamics which allow the enhancement of the glass formability on metallic glass formers. The Pd45Ni55 binary alloy and the Pd35Ni55Pt10 ternary one are modeled via the Embedded Atom method interaction
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 15/10/2012
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11. FacilitaÃÃo da aprendizagem do modelo atÃmico no ensino mÃdio, incorporando-se o uso pedagÃgico de software educativo / Facilitating the learning of the atomic model in high school, incorporating the pedagogical use of educational software
A pesquisa desenvolvida teve como objetivo contribuir com o ensino-aprendizagem da QuÃmica, oferecendo elementos ao professor que possam facilitar e auxiliar na elaboraÃÃo do conhecimento sobre a evoluÃÃo dos modelos atÃmicos. Desenvolveu-se o estudo com alunos do 2Â ano mÃdio do ColÃgio Estadual Celso Alves de AraÃjo, da cidade de Cedro, Estado do
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 30/04/2012
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12. Energia de superfície para nanossuperfícies de TiO2 na direção (001)
In this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO2 material in the (001) direction. TiO2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and (001) surface models were simulated for TiO2 material using DFT/B3LYP and its results were used for calculati
Química Nova. Publicado em: 2012