Lennard Jones Potential
Mostrando 1-12 de 16 artigos, teses e dissertações.
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1. 2D, 3D and Hybrid QSAR Studies of Nostoclide Analogues as Inhibitors of the Photosystem II
Synthetic herbicides are widely used for weed control in crops. Continuous application of chemicals induces the adaptation of weeds, leading to the development of resistance. Therefore, research for novel synthetic herbicides plays an important role in crop protection and food production. Within this context, it is important to understand the relationship be
J. Braz. Chem. Soc.. Publicado em: 2019-02
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2. 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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3. Minimização do potencial de Lennard-Jones via otimização global / Minimizing the potential of Lennard-Jones global optimization
Devido à sua importância, o chamado problema de Lennard-Jones tem atraído pesquisadores de diversos campos da ciência pura e aplicada. Tal problema resume-se em achar as coordenadas de um sistema no espaço Euclidiano tridimensional, as quais correspondem a um mínimo de um potencial de energia. Esse problema desempenha um papel de fundamental importânc
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. Um modelo para a superfície líquida no estudo da dinâmica do espalhamento de Xe e Ne pelo esqualano
In this work we present a theoretical model to investigate the scattering of Xe and Ne by a liquid squalane surface. The liquid surface is modeled as a grid of harmonic oscillators with frequencies adjusted to experimental vibration as frequencies of the liquid squalane and the atom-surface interaction potential is modeled by a Lennard-Jones function. The th
Química Nova. Publicado em: 2004-06
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6. Desenvolvimento computacional de novas metodologias de calculos para propriedades termodinamicas
The objective of this work is the FORTRAN implementation of modern techniques, such as: the interval analysis, simulation and optimization Monte Carlo and neural network. These techniques were used for the computational development of new ca1culation methodologies for the prediction of thermodynamic properties, for determination of azeotropy points of multic
Publicado em: 2003
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7. Surface instability and dislocation nucleation in strained epitaxial layers
We have studied numerically the stability and defect nucleation in epitaxial layers on a substrate with lattice mismatch. Stress relaxation and energy barriers for misfit dislocation nucleation are estimated using modern methods for saddle point search based on a combination of activation with local repulsive potential and the Nudged Elastic Band method. Str
Brazilian Journal of Physics. Publicado em: 2002-06
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8. Molecular dynamics simulation of morphological instabilities in solid-fluid interfaces
We perform molecular dynamics simulations of directional growth of a binary alloy. We fix the temperature gradient, pulling speed, impurity concentration and only vary the impurity segregation coefficient. By changing the range of the Lennard Jones potential of impurity atoms as compared to the range of the potential of solvent atoms, the elastic energy cost
Braz. J. Phys.. Publicado em: 2001-09
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9. Estudos teoricos de soluções aquosas concentradas de ureia utilizando simulação computacional de Monte Carlo
Simulações de Monte Carlo foram feitas para soluções aquosas concentradas de uréia de 4, 5, 6, 7 e 8 mol/L no ensemble NpT a 298 K e 1 atm. As superfícies de energia potencial foram representadas por potenciais clássicos de Lennard-Jones + Coulomb, nos quais a aditividade de pares foi usada. As interações uréia-uréia e água-água foram representa
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 1999
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10. Estudos teoricos de solvatação ionica usando simulação computacional de Monte Carlo
The Monte Carlo method with Metropolis algorithm was used to study chloride solvation in water, methanol and water-methanol mixtures. The calculations were performed in the NVT and NpT ensembles at 298 K and 1 atm. These systems were modeled by cubic box containing one ion plus 400 or 200 solvents molecules with periodic boundary conditions. Lennard-Jones an
Publicado em: 1995
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11. Nonbonded interaction potentials in methyl-substituted butanes, obtained from high-energy overtone spectra
The observed decrease in local mode anharmonicity with increasing methyl substitution in butane is related to a change in potential energy along a methyl CH-stretching coordinate. The potential energy change is modeled by Lennard-Jones 6-12 and Morse potentials and the resultant potential parameters are discussed.
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12. Packing helices in proteins by global optimization of a potential energy function
An efficient method has been developed for packing α-helices in proteins. It treats α-helices as rigid bodies and uses a simplified Lennard–Jones potential with Miyazawa–Jernigan contact-energy parameters to describe the interactions between the α-helical elements in this coarse-grained system. Global conformational searches to generate packing arrang
The National Academy of Sciences.