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Massimo Camarda Antonino La Magna Francesco La Via 《Journal of computational physics》2007,227(2):1075-1093
A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach. 相似文献
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This paper presents the preliminary results obtained using an Electron Paramagnetic Resonance imaging apparatus operating at 280 MHz. The acquisition technique and the procedure used to obtain the spin density spatial localization are presented and specimen images of extended samples are given. The accuracy of the images and the spatial resolution are also discussed. 相似文献
7.
Gustavo Portalone Marcello Colapietro 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o650-o654
The asymmetric unit of the amino–oxo tautomer of 5‐formyluracil (systematic name: 2,4‐dioxo‐1,2,3,4‐tetrahydropyrimidine‐5‐carbaldehyde), C5H4N2O3, comprises one planar amino–oxo tautomer, as every atom in the structure lies on a crystallographic mirror plane. At variance with all the previously reported small‐molecule crystal structures containing the 5‐formyluracil residue, the formyl substituent in the title compound exhibits an unusual syn conformation. The molecules are linked into planar sheets parallel to the bc plane by a combination of six N—H...O and C—H...O hydrogen bonds. Four of the hydrogen bonds are utilized to stabilize the formyl group in the syn conformation. 相似文献
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We prove that Gibbs states for the Hamiltonian
, with thes
x varying on theN-dimensional unit sphere, obtained with nonrandom boundary conditions (in a suitable sense), are almost surely rotationally invariant if
withJ
xy i.i.d. bounded random variables with zero average, 1 in one dimension, and 2 in two dimensions. 相似文献
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Giuseppe Bartoli Sandra Giuli Enrico Marcantoni Massimo Massaccesi 《Tetrahedron letters》2006,47(37):6501-6504
The arylidene malonates with two different geminal carboxylate functions, a suitable class of substrates of several synthetic and pharmacological studies, are easily available through Knoevenagel condensation of ethyl tert-butyl malonate and different aromatic aldehydes. The results have increased the potentialities of CeCl3·7H2O-NaI system as a type of water-tolerant green Lewis acid promoter for carbon-carbon bond forming procedures. 相似文献
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Marcello G Trevisan 《Analytica chimica acta》2003,493(1):69-81
Direct determination of doxorubicin (DXR), a cytotoxic anthracycline antibiotic, in human plasma was accomplished based on excitation-emission matrix (EEM) fluorescence measurements and multi-way chemometric methods based on parallel factor analysis (PARAFAC) and N-PLS. Several different procedures, such as residual analysis, core consistency diagnostic (CONCORDIA) and split-half analysis were employed to determine the correct number of factors in PARAFAC. These procedures converged to a choice of two factors, attributed to DXR and to the sum of two fluorescence species present in the plasma. Sample PARAFAC loadings were employed to build a regression model against concentration, resulting in a RMSECV of 0.060 μg ml−1. N-PLS using two factors produced a RMSECV of 0.045 μg ml−1. Figures of merit (FOM), such as sensitivity (SEN), selectivity (SEL) and limit of detection (LD) were determined for both PARAFAC and N-PLS. 相似文献