11 research outputs found
Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier
AbstractThe capabilities of polymer science and computational chemistry are reaching a point of convergence. New computer hardware and novel computational methods have created opportunities to investigate new polymeric materials, as well as to model and predict their properties. The recent arrival of massively parallel computers and new algorithms for sharing computational tasks among many processors now bring simulation sizes on the order of 109 atoms to within reasonable time limits and will allow for new studies in emerging fields such as molecular nanotechnology
Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier
An Efficient Algorithm for Calculating the Heat Capacity of a Large-scale Molecular System
We present an efficient algorithm for computing the heat capacity of a large-scale molecular system. The new algorithm is based on a special Gaussian quadrature whose abscissas and weights are obtained by a simple Lanczos iteration. Our numerical results have indicated that this new computational scheme is quite accurate. We have also shown that this method is at least a hundred times faster than the earlier apporach that is based on esitimating the density of states and integrating with a simple quadrature formula
Density Functional Theory Studying for Nicotine Adsorption on Nanotube to Predict Thermodynamic Properties
Micorrização e indução de quitinases e β-1,3-glucanases e resistência à fusariose em porta-enxerto de videira Mycorrhizal inoculation and induction of chitinases and β-1,3-glucanases and fusarium resistance in grapevine rootstock
O objetivo deste trabalho foi avaliar os níveis de expressão de β-1,3-glucanases e quitinases nos porta-enxertos de videira SO4 e R110, respectivamente suscetível e resistente a Fusarium oxysporum f. sp. herbemontis, bem como avaliar o efeito do fungo micorrízico arbuscular Glomus intraradices no crescimento, na expressão dessas enzimas e na supressão do patógeno no porta-enxerto suscetível. Foram quantificadas as atividades enzimáticas de β-1,3-glucanases e quitinases nas raízes dos porta-enxertos. Mudas do porta-enxerto SO4 receberam inóculos de G. intraradices e F. oxysporum, e foram avaliadas quanto ao crescimento, atividade das duas enzimas e sintomas de doença. As atividades das enzimas nas raízes do porta-enxerto resistente aumentaram entre 0 e 5 dias após a inoculação do patógeno. A atividade de quitinases nas raízes do porta-enxerto suscetível aumentou com a inoculação do fungo micorrízico e do patógeno. A atividade de β-1,3-glucanases foi maior somente com a presença do fungo micorrízico e do patógeno. Videiras com inoculação de G. intraradices apresentaram diminuição nos sintomas de infecção por Fusarium spp., o que indica que o fungo micorrízico promove a indução de quitinases e β-1,3-glucanases especificamente na supressão ou inibição do patógeno.<br>The objective of this work was to evaluate the expression levels of β-1,3-glucanases and chitinases in SO4 and 110 grapevine rootstocks, respectively susceptible and resistant to Fusarium oxysporum f. sp. herbemontis, as well as to evaluate the effect of the arbuscular mycorrhizal fungus Glomus intraradices on plant growth, on enzyme expression and on pathogen suppression in the susceptible rootstock. The enzyme activities of β-1,3-glucanases and chitinases in the rootstocks roots were evaluated. Plant growth, enzyme activity, and disease symptoms were evaluated in SO4 plantlets inoculated with G. intraradices and F. oxysporum. Enzyme activities in the plant roots increased in the resistant rootstock, between 0 and 5 days after pathogen inoculation. In the susceptible rootstock, chitinase activity enhanced after the mycorrhizal fungus and the pathogen inoculations. β-1,3-glucanase activity increased only in the presence of both the mycorrhizal and the pathogenic fungi. G. intraradices-inoculated SO4 grapevine plantlets showed decreased symptoms of Fusarium infection, which indicates that the mycorrhizal fungus promotes chitinase and β-1,3-glucanase activities leading to pathogen suppression or inhibition
Pressure dependence of the instability of multiwalled carbon nanotubes conveying fluids
10.1007/s00419-007-0184-3Archive of Applied Mechanics788637-648AAME