Atomistic Simulations
Mostrando 1-12 de 27 artigos, teses e dissertações.
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1. Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)
Abstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modifi
Lat. Am. j. solids struct.. Publicado em: 2017
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2. Computer aided polymer design using multi-scale modelling
The ability to predict the key physical and chemical properties of polymeric materials from their repeat-unit structure and chain-length architecture prior to synthesis is of great value for the design of polymer-based chemical products, with new functionalities and improved performance. Computer aided molecular design (CAMD) methods can expedite the design
Brazilian Journal of Chemical Engineering. Publicado em: 2010-09
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3. PROPRIEDADES VIBRACIONAIS E DIELÉTRICAS DA MULITA Bi2Mn4O10 / VIBRATIONAL PROPERTIES AND DIELECTRIC OF MULITA Bi2Mn4O10
In this work we investigated the vibrational properties of ceramics Bi2Mn4O10 (BMO) at room temperature by the Raman and Infrared spectroscopies, the phonons were classified by FG matrix method of Wilson. The dielectric properties of the material, in turn, were studied using the impedance spectroscopy in a range of 22 C to 275 C. Furthermore, static atomisti
Publicado em: 2010
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4. Termodinâmica de sistemas fullerênicos em soluções / Thermodynamic systems fullerenic solutions
In this work, we present a computational study of the solvation process of the C60 fullerene and its hydroxylated derivate, the fullerenol C60(OH)24, in aqueous environment and organic solvents, using classical molecular dynamics simulations. Diverse sets of parameters to the Lennard-Jones interaction potential have been utilized in simulations of fullerenes
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 30/09/2009
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5. Atomistic simulations of supercooled gallium / Simulações atomisticas do galio super-resfriado
Recently, the existence of a liquid-liquid transition in pure substances has been proposed as an explanation of anomalous behaviors such as the increase of response functions (isothermal compressibility, coefficient of thermal expansion, specific heat) with decreasing temperature displayed by some liquids. The existence of this type of transition has been de
Publicado em: 2009
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6. PROPRIEDADES ESTRUTURAIS E DE BULK DE CERÂMICAS DIELÉTRICAS Ba2BiM5+O6 INVESTIGADAS UTILIZANDO SIMULAÇÕES ESTÁTICAS / STRUCTURAL PROPERTIES OF INVESTIGATED BULK DIELECTRIC CERAMICS Ba2BiM5+O6 USING STATIC SIMULATIONS
In this work we have performed static atomistic simulations to investigate the structural and bulk properties of the complex double perovskites with rock-salt ordering with the Ba2BiM+5O6 stoichiometry, where M+5 = Ta5+, Sb5+ and Nb5+, under pressure changes. For this we have adopted a Buckingham potential model for the ionic interactions and the shell model
Publicado em: 2007
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7. SIMULAÇÕES ATOMÍSTICAS EM TRIFLUORETOS (REF3) E ÓXIDOS METÁLICOS MISTOS (RE(TiTa)O6) DE TERRAS-RARAS / ATOMISTIC SIMULATIONS IN TRIFLUORIDES (REF3) AND MIXED METAL OXIDES (RE (TiTa) O6) OF RARE-EARTH
In this work static atomistic simulations were performed to investigate two systems: rare-earth triuorides, REF3, with tysonite structure (RE = La, Ce, Pr and Nd) and rare-earth mixed metallic oxides, RE(TiTa)O6, with RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb. In the rare-earth triuorides was investigated the pressure induced structural phase tra
Publicado em: 2006
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8. Atomistic simulation for difusion mechanisms investigation : self diffusion coeficient of simples gases in polymeric matrix / Simulação atomistica como ferramenta para investigação dos mecanismos de difusão : coeficientes de autodifusão de gases simples em matriz polimerica
In this thesis a study of the predictive potential of the molecular dynamic simulation was performed for transport properties of light gases in polyimide matrix. From de practical point of view permeability is the property of most interest, and involves kinetics as well as thermodynamics properties, diffusion coefficient and solubility of the penetrants mole
Publicado em: 2006
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9. Carbon based nanostructures: diamond clusters structured with nanotubes
Feasibility of designing composites from carbon nanotubes and nanodiamond clusters is discussed based on atomistic simulations. Depending on nanotube size and morphology, some types of open nanotubes can be chemically connected with different facets of diamond clusters. The geometrical relation between different types of nanotubes and different diamond facet
Materials Research. Publicado em: 2003-01
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10. Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA
Coarse-graining of atomistic force fields allows us to investigate complex biological problems, occurring at long timescales and large length scales. In this work, we have developed an accurate coarse-grained model for double-stranded DNA chain, derived systematically from atomistic simulations. Our approach is based on matching correlators obtained from ato
The Biophysical Society.
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11. Nanohydrodynamics simulations: An atomistic view of the Rayleigh–Taylor instability
Nanohydrodynamics simulations, hydrodynamics on the nanometer and nanosecond scale by molecular dynamics simulations for up to 100 million particles, are performed on the latest generation of supercomputers. Such simulations exhibit Rayleigh–Taylor instability, the mixing of a heavy fluid on top of a light in the presence of a gravitational field, initiate
National Academy of Sciences.
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12. CO migration in native and mutant myoglobin: Atomistic simulations for the understanding of protein function
Molecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreem
National Academy of Sciences.