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Three-dimensional Grid (three-dimensional + grid)

Distribution by Scientific Domains

Chemistry	50%

Selected Abstracts

A Haigh,Mallion-Based Approach for the Evaluation of the Intensity Factors of Aromatic Rings

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, Issue 2 2006
Cristiano Zonta
Abstract A novel method for the determination of intensity factors of benzenoid systems based on the Haigh,Mallion (HM) theory has been developed. In this paper, the magnetic anisotropy generated by the ring-current effect in polycondensed arenes has been quantitatively calculated as nuclear independent chemical shieldings (NICSs) in a three-dimensional grid of points using the B3LYP/6-31G(d) method implemented in the Gaussian 98 program. The fitting of the calculated values to the HM model gives intensity factors for each ring. A comparison of the obtained values with Schleyer's NICS0 is given. The obtained intensity factors may find application in software using 1H NMR chemical shifts for structure determination.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source]

Principal component analysis of the effects of wavefunction modification on the electrostatic potential of indole

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2005
Maíra A. Carvalho
Abstract The molecular electrostatic potential (MEP) of the indole molecule was calculated in a three-dimensional grid in which the molecule was centered at the origin. To evaluate the dependence of MEP on the type of calculation, semiempirical, ab initio, and density functional theory methods with different basis sets were employed. The data matrix generated by these calculations was analyzed by principal component analysis (PCA). The appearance of outliers and the effect of wavefunction modifications such as the introduction of electron correlations and diffuse functions were highlighted by the use of PCA. The spatial localization of such effects around the molecule was possible from the loadings values associated with the graphical analysis of the grid points. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source]

A comprehensive set of simulations studying the influence of gas expulsion on star cluster evolution

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 4 2007
H. Baumgardt
ABSTRACT We have carried out a large set of N -body simulations studying the effect of residual-gas expulsion on the survival rate, and final properties of star clusters. We have varied the star formation efficiency (SFE), gas expulsion time-scale and strength of the external tidal field, obtaining a three-dimensional grid of models which can be used to predict the evolution of individual star clusters or whole star cluster systems by interpolating between our runs. The complete data of these simulations are made available on the internet. Our simulations show that cluster sizes, bound mass fraction and velocity profile are strongly influenced by the details of the gas expulsion. Although star clusters can survive SFEs as low as 10 per cent if the tidal field is weak and the gas is removed only slowly, our simulations indicate that most star clusters are destroyed or suffer dramatic loss of stars during the gas removal phase. Surviving clusters have typically expanded by a factor of 3 or 4 due to gas removal, implying that star clusters formed more concentrated than as we see them today. Maximum expansion factors seen in our runs are around 10. If gas is removed on time-scales smaller than the initial crossing time, star clusters acquire strongly radially anisotropic velocity dispersions outside their half-mass radii. Observed velocity profiles of star clusters can therefore be used as a constraint on the physics of cluster formation. [source]

Orthogonal grids around convex bodies using foliations

INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 5 2003
B. Herrera
Abstract A new technique for the construction of orthogonal grids around convex bodies is presented. The method, which is analytical or numerical depending on how the body boundary is expressed, is based on the development of geometric foliations that follow a prescribed direction (for instance, the prevailing direction of flow) around convex bodies of arbitrary shape. The construction of these foliations is straightforward and does not require the solution of any system of algebraic or differential equations, nor the use of iterative procedures. The method is applicable both to two- and three-dimensional domains since it is based solely on the concept of local curvature. The lines or surfaces given by the foliations of first and second order, together with the complementary orthogonal lines, respectively, define the orthogonal two- or three-dimensional grids. Copyright © 2002 John Wiley & Sons, Ltd. [source]