Molecular Dynamics Simulation
Mostrando 1-12 de 243 artigos, teses e dissertações.
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1. THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE
Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7•Si•(O)3.7-x•(OH)2x•(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the m
Quím. Nova. Publicado em: 20/07/2020
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2. IMPLEMENTAÇÃO DO CAMPO DE FORÇA CLAYFF NO GROMACS: UMA APLICAÇÃO EM ESTRUTURA DE CAULINITA
Molecular dynamics techniques are increasingly being used for material science studies, being a theoretical approach based on molecular mechanics studies. GROMACS is a free software that allows the development of simulations of various types of molecules, from biological molecules to inorganic structures associated with the area of materials, requiring the s
Quím. Nova. Publicado em: 2020-06
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3. DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ m
Quím. Nova. Publicado em: 2020-05
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4. 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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5. Study on Experimental Leishmanicidal Activity and in silico of Cytochalasin B
Leishmaniasis is a neglected infectious disease caused by different species of the Leishmania parasite and is one of the major public health problems in developing countries. Despite the progress in fundamental knowledge about the Leishmania parasite, current therapy against leishmaniasis is still unsatisfactory due to limited efficacy, prolonged treatment,
J. Braz. Chem. Soc.. Publicado em: 2019-03
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6. Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I
Abstract Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme import
Polímeros. Publicado em: 28/06/2018
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7. REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the syste
Quím. Nova. Publicado em: 2018-05
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8. EMPREGO DE QUÍMICA COMPUTACIONAL NA VERIFICAÇÃO E VALIDAÇÃO DA PRESSÃO DE DETONAÇÃO DE EXPLOSIVO PLÁSTICO-PBX
Prediction of chemical explosions parameters is an important step for blast tests for civil and military applications. Applying computational chemistry and experimental results, this paper presents the decay rate of pressure in air from the epicenter of 2.70 kg of PBX-Plastic bonded explosive detonation to the distance of 2.0 meters. Pressure in the epicente
Quím. Nova. Publicado em: 2018-03
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9. An in silico Study of Benzophenone Derivatives as Potential Non-Competitive Inhibitors of Trypanosoma cruzi and Leishmania Amazonensis Cysteine Proteinases
This study investigates the mechanisms of interaction between benzophenone derivatives and cruzain and Llacys1 (the protein expressed by cysteine protease gene isoform 1 of L. amazonensis) by homology modelling, docking and molecular dynamics simulation. The results predict that the same binding site in cruzain and Llacys1 is involved in complexes with benzo
J. Braz. Chem. Soc.. Publicado em: 2018-03
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10. Study of Glass Forming on Cu60.0Zr32.5Ti7.5 Alloy by Molecular Dynamics Simulation
This paper presents the results of Molecular Dynamics (MD) simulations of Cu60.0Zr32.5Ti7.5 alloy through the open source code LAMMPS. Amorphous samples were produced by quenching the molten metal from 2300 to 300 K. The pair distribution functions of the liquid and solid were calculated. Moreover, the atomic short-range order at 800, 700 and 300 K was obtai
Mat. Res.. Publicado em: 21/12/2017
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11. Deposition of Carbon Nanotube Films on Polyamide and Polypropylene Substrates: A Computer Simulation Approach
In this work we study hydroxylated carbon nanotube (CNT) assembly on polyamide (PA) and polypropylene (PP) polymers activated by UV radiation from a theoretical and experimental perspective. Molecular computer simulation was done to understand the stable conformations and bulk properties (molecular dynamics) of the polymers before and after exposure to UV ra
Mat. Res.. Publicado em: 14/07/2016
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12. MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
Abstract Hydrotalcite-like compounds are anionic clays of scientific and technological interest for their use as ion exchange materials, catalysts and modified electrodes. Surface phenomenon are important for all these applications. Although conventional analytical methods have enabled progress in understanding the behavior of anionic clays in solution, an e
Braz. J. Chem. Eng.. Publicado em: 2016-03