Molecular Dynamics Simulation
Mostrando 13-24 de 243 artigos, teses e dissertações.
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13. Effects of Forming Pores on Mechanical Property of Zr70Cu30 Metallic Glass
Effects of forming pores in Zr70Cu30 metallic glass on the deformation behaviour is investigated through molecular dynamics simulations. The formation of pores leads to only a small reduction in strength, but dramatically enhanced plasticity in compression. The large plasticity of glass is attributed to the large effective free space induced by forming pores
Mat. Res.. Publicado em: 17/11/2015
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14. Pressure-induced Structures and Structural Evolution in Iron
Molecular-dynamic simulations have been used to study the structure evolution in iron melts rapidly cooled under different pressures. An extreme cooling rate (4×1012K/s) was adopted in the cooling process. The simulation results show that at the ambient pressure, martensitic transformation happened. However, at a pressure of 1.4GPa, the system passes from b
Mat. Res.. Publicado em: 17/11/2015
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15. NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES
Abstract The Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) method is employed to evaluate Soret coefficients of binary mixtures. Using a n-decane/n-pentane mixture at 298 K, we study several parameters and conditions of the simulation procedure such as system size, time step size, frequency of perturbation, and the undesired warming up of the
Braz. J. Chem. Eng.. Publicado em: 2015-09
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16. A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase
A combined molecular modeling and molecular dynamics simulation was carried out to obtain an improved description of the yeast acetohydroxyacid synthase (AHAS) in aqueous solution. After a thorough homology modeling, the AHAS catalytic dimer was subjected to a molecular dynamics (MD) simulation to analyze its behavior and optimize its geometry. The AHAS 3
J. Braz. Chem. Soc.. Publicado em: 2015-08
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17. 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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18. Simulação da dinâmica do estado excitado em semicondutores orgânicos / Simulation of the excited state dynamics in organic semiconductors
In the present work, the Monte Carlo method and the direct numerical integration of the Master Equation were employed to simulate the excitation spectral diffusion process in light emitting polymeric systems. The methodology employed a competition among the internal intra-molecular relaxation, the inter-molecular incoherent energy transfer via Förster mecha
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/04/2012
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19. Planejamento de inibidores baseado em fragmentos moleculares para a enzima gliceraldeído-3-fosfato desidrogenase de Trypanosoma cruzi / Design of inhibitors through fragment-based drug discovery for the enzyme glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi
Chagas disease is a parasitic illness endemic in Latin America caused by the trypanosomatid parasite Trypanosoma cruzi that spreads around the world due to people migration. Nowadays, Benznidazole and Nifurtimox (banned in Brazil), are used for the treatment of this disease but causes severe side effects to patients. Recently, three new molecules have reache
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 20/04/2012
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20. Stability analysis of carbon nanotubes based on a novel beam model and its comparison with Sanders shell model and molecular dynamics simulations
We study the effects of small-scale parameter on the buckling loads and strains of nanobeams, based on nonlocal Timoshenko beam model. However, the lack of higherorder boundary conditions leads to inconsistencies in critical buckling loads. In this paper, we apply a novel approach based on nonlocal Timoshenko kinematics, strain gradient approach and variatio
Journal of the Brazilian Society of Mechanical Sciences and Engineering. Publicado em: 2012-06
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21. Simulação do processo de adsorção psa para separação da mistura etanol-água / Simulation of the adsorption process psa for separation of ethanol-water mixtures
One of the problems with ethanol production is the high energy cost which is associated with the separation of ethanol due to of excess water and the existence of an azeotrope in the mixture ethanol-water, by conventional distillation the mixture can be separated up to 95% weight. Currently, there is great interest in the development of technological process
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 04/07/2011
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22. Structural studies of liquid alkaline-earth metals: A molecular dynamics approach
In the present research article we have studied various properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordination number of alkaline-earth metals (Be, Mg, Ca, Sr, and Ba) near melting point temperature using molecular dynamics (MD) simulation technique with a pseudopoten
Brazilian Journal of Physics. Publicado em: 2010-06
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23. Nanorolos de nitreto de boro : um estudo por dinamica molecular classica / Boron nitride nanoscrolls : a classical molecular dynamics study
In this work we report a study about the structural and dynamical properties of boron nitride nanoscrolls (BNNSs). BNNSs are nanostructures formed by rolling up boron nitride (BN) sheets into a spiral(papyrus)-like format. Although carbon nanoscrolls (CNSs) have been observed experimentally synthesized using different techniques, up to this moment no experim
Publicado em: 2010
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24. Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo
Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently prop
Química Nova. Publicado em: 2010