Energetic Stability
Mostrando 1-12 de 53 artigos, teses e dissertações.
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1. THEORETICAL INVESTIGATIONS ON DETONATION PERFORMANCE AND STABILITY OF THE DIFLUOROAMINO-PRISMANE DERIVATIVES
The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds ha
Quím. Nova. Publicado em: 2021-02
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2. Activated Complex Approach to Describe Bovine Serum Albumin-Azure A and Bovine Serum Albumin-Azure B Intermolecular Interactions
Azure A (AZA) and azure B (AZB) phenothiazine dyes are used for clinical and medical purposes, and their functions can be altered via interactions with proteins. However, no kinetics information on the interactions between phenothiazine dyes and bovine serum albumin (BSA) is available. Surface plasmon resonance was used to determine the energetic and dynamic
J. Braz. Chem. Soc.. Publicado em: 2020-12
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3. THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS
Diacetonediperoxide (DADP) derivatives were investigated with density functional theory (DFT) methods at the DFT-B3LYP and M06-2X/6-311++G (d, p) levels and were also compared with other multi-peroxidic compounds. The investigated derivatives were 3,6-dimethyl-3,6-diamine-1,2,4,5-tetraoxane (DADPNH2), 3,6-dimethyl-3,6-dinitro-1,2,4,5-tetraoxane (DADPNO2), an
Quím. Nova. Publicado em: 2020-06
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4. THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18
The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structure
Quím. Nova. Publicado em: 21/10/2019
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5. Characterization of α-actin isoforms in white and red skeletal muscle types of Leporinus macrocephalus (Characiformes, Anostomidae)
ABSTRACT Two α-actin genes of the fish Leporinus macrocephalus, referring to white and red muscle tissues, were isolated. Actin isoforms, that mainly differed by a Ser/Ala155 substitution, can have a functional significance related to actin-ATP interaction. An Ala155 residue, as observed in the α-skeletal actin from red muscle, results in a decrease in act
An. Acad. Bras. Ciênc.. Publicado em: 27/11/2015
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6. Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives
Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociati
Quím. Nova. Publicado em: 2014
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7. Studies on compatibility of energetic materials by thermal methods
Abstract: The chemical compatibility of explosives, pyrotechnics and propellants with those materials is studied to evaluate potential hazards when in contact with other materials during production, storage and handling. Compatibility can be studied by several thermal methods as DSC (differential scanning calorimetry), TG (Thermogravimetry), VST (Vacuum stab
J. Aerosp. Technol. Manag.. Publicado em: 2010-04
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8. Structural study of complexes of copper (II) as models metallic sites of enzymes with oxidative / Estudo estrutural de complexos de cobre (II) como modelos de sítios metálicos de enzimas com atividade oxidativa
We present the structural study, by x-rays diffraction, of two forms on the crystalline and molecular structures of the metal-organic single-crystal compounds Dicloro[N- benzoyl-N-(4-methylphenyl)-N-(2-pyridinyl)-guanidine)]copper(II). Such compound is known for the phenol oxidative catalictic bioactivity. The compound is a copper(II)-guanidine de- rivative
Publicado em: 2009
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9. ESTUDO DE PROPRIEDADES ESTRUTURAIS, ELETRÔNICAS E MAGNÉTICAS DE CLUSTERS DE Rh13, Pd13 E Pt13 / STUDY OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF Rh13, Pd13 AND Pt13 CLUSTERS
Neste trabalho realizou-se o estudo de clusters de Rh13, Pd13 e Pt13, através de um estudo teórico utilizando métodos de primeiros princípios. Procurou-se entender aspectos relacionados à estabilidade e ao momento magnético desses sistemas. Um teste da metodologia adotada foi realizado calculando-se as propriedades estruturais e eletrônicas dos bulk d
Publicado em: 2009
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10. AdsorÃÃo de Trihalometanos em Nanotubos de Carbono. / Trihalomethanes Adsorption on Carbon Nanotubes.
In this work we study the interaction of thihalomethanes (THM) with single wall carbon nanotubes using first principles calculations based on the Density Functional Theory (DFT), implemented in the SIESTA code which uses pseudopotentials to describe core electrons and localized basis to expand the valence wavefunctions. The adsorption of CHCl3 (the most impo
Publicado em: 2008
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11. Análise térmica aplicada ao estudo de materiais energéticos
This paper shows different aspects related to the application of different thermal analysis techniques in the study of energetic materials. The criteria used to choose the best technique and an exact approach to adjust the experimental data with a proper model are here discussed. The paper shows how to use the different thermal analysis results to help devel
Química Nova. Publicado em: 2007-08
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12. Nanoestruturas formadas por redes orgânicas covalentes
In this work we apply first-principles calculations based on the Density Functional Theory (DFT) to investigate structural and electronic properties of covalent organic frameworks (COF s). These structures were recently obtained experimentally and constitute a new class of porous nanostructures composed only of light elements (H, C, B and O atoms). The coval
Publicado em: 2007