Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide

In this paper, we have carried out a theoretical study on the addition of HCN to methanimine with formamidine or formamide using second-order Moller-Plesset perturbation (MP2) method with 6-31 + G(d,p) basis sets. At MP2 level. a high-energy, intermediate has been located for each pathway. The addition of HCN to methanimine with formamidine has the lowest free energy barrier according to the calculations at MP2 level. (C) 2004 Elsevier B.V. All rights reserved.

stochastic process algebra based software process simulation modeling

Chinese Acad Sci, ISCAS Lab Internet Software Technologies

Quantitative structure-property relationships for colour reagents and their colour reactions with cerium using computational neural networks

Quantitative structure-activity/property relationships (QSAR/QSPR) studies have been exploited extensively in the designs of drugs and pesticides, but few such studies have been applied to the design of colour reagents. In this work, the topological indices A(x1)-A(x3) suggested in this laboratory were applied to multivariate analysis in structure-property studies. The topological indices of 43 phosphone bisazo derivatives of chromotropic acid were calculated. The structure-property relationships between colour reagents and their colour reactions with cerium were studied using A(x1-Ax3) indices with satisfactory results. The purpose of this work was to establish whether QSAR can be used to predict the contrasts of colour reactions and in the longer term to be a helpful tool in colour reagent design.

Quantitative structure-property relationships for colour reagents and their colour reactions with ytterbium using regression analysis and computational neural networks

In this paper, the new topological indices A(x1)-A(x3) suggested in our laboratory and molecular connectivity indices have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between colour reagents and their colour reactions with ytterbium have been studied by A(x1)-A(x3) indices and molecular connectivity indices with satisfactory results. Multiple regression analysis and neural networks were employed simultaneously in this study.

QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR TOXICITY OF PHENOLS USING REGRESSION-ANALYSIS AND COMPUTATIONAL NEURAL NETWORKS

Quantitative structure-toxicity models were developed that directly link the molecular structures of a et of 50 alkYlated and/or halogenated phenols with their polar narcosis toxicity, expressed as the negative logarithm of the IGC50 (50% growth inhibitor

Impact of difference accuracy on computational properties of vertical grids for a nonhydrostatic model

Starting from nonhydrostatic Boussinesq approximation equations, a general method is introduced to deduce the dispersion relationships. A comparative investigation is performed on inertia-gravity wave with horizontal lengths of 100, 10 and 1 km. These are examined using the second-order central difference scheme and the fourth-order compact difference scheme on vertical grids that are currently available from the perspectives of frequency, horizontal and vertical component of group velocity. These findings are compared to analytical solutions. The obtained results suggest that whether for the second-order central difference scheme or for the fourth-order compact difference scheme, Charny-Phillips and Lorenz ( L) grids are suitable for studying waves at the above-mentioned horizontal scales; the Lorenz time-staggered and Charny-Phillips time staggered (CPTS) grids are applicable only to the horizontal scales of less than 10 km, and N grid ( unstaggered grid) is unsuitable for simulating waves at any horizontal scale. Furthermore, by using fourth-order compact difference scheme with higher difference precision, the errors of frequency and group velocity in horizontal and vertical directions produced on all vertical grids in describing the waves with horizontal lengths of 1, 10 and 100 km cannot inevitably be decreased. So in developing a numerical model, the higher-order finite difference scheme, like fourth-order compact difference scheme, should be avoided as much as possible, typically on L and CPTS grids, since it will not only take many efforts to design program but also make the calculated group velocity in horizontal and vertical directions even worse in accuracy.

积分偏移的计算几何与并行实现

The Second Round of Oil & Gas Exploration needs more precision imaging method, velocity vs. depth model and geometry description on Complicated Geological Mass. Prestack time migration on inhomogeneous media was the technical basic of velocity analysis, prestack time migration on Rugged surface, angle gather and multi-domain noise suppression. In order to realize this technique, several critical technical problems need to be solved, such as parallel computation, velocity algorithm on ununiform grid and visualization. The key problem is organic combination theories of migration and computational geometry. Based on technical problems of 3-D prestack time migration existing in inhomogeneous media and requirements from nonuniform grid, parallel process and visualization, the thesis was studied systematically on three aspects: Infrastructure of velocity varies laterally Green function traveltime computation on ununiform grid, parallel computational of kirchhoff integral migration and 3D visualization, by combining integral migration theory and Computational Geometry. The results will provide powerful technical support to the implement of prestack time migration and convenient compute infrastructure of wave number domain simulation in inhomogeneous media. The main results were obtained as follows: 1. Symbol of one way wave Lie algebra integral, phase and green function traveltime expressions were analyzed, and simple 2-D expression of Lie algebra integral symbol phase and green function traveltime in time domain were given in inhomogeneous media by using pseudo-differential operators’ exponential map and Lie group algorithm preserving geometry structure. Infrastructure calculation of five parts, including derivative, commutating operator, Lie algebra root tree, exponential map root tree and traveltime coefficients , was brought forward when calculating asymmetry traveltime equation containing lateral differential in 3-D by this method. 2. By studying the infrastructure calculation of asymmetry traveltime in 3-D based on lateral velocity differential and combining computational geometry, a method to build velocity library and interpolate on velocity library using triangulate was obtained, which fit traveltime calculate requirements of parallel time migration and velocity estimate. 3. Combining velocity library triangulate and computational geometry, a structure which was convenient to calculate differential in horizontal, commutating operator and integral in vertical was built. Furthermore, recursive algorithm, for calculating architecture on lie algebra integral and exponential map root tree (Magnus in Math), was build and asymmetry traveltime based on lateral differential algorithm was also realized. 4. Based on graph theory and computational geometry, a minimum cycle method to decompose area into polygon blocks, which can be used as topological representation of migration result was proposed, which provided a practical method to block representation and research to migration interpretation results. 5. Based on MPI library, a process of bringing parallel migration algorithm at arbitrary sequence traces into practical was realized by using asymmetry traveltime based on lateral differential calculation and Kirchhoff integral method. 6. Visualization of geological data and seismic data were studied by the tools of OpenGL and Open Inventor, based on computational geometry theory, and a 3D visualize system on seismic imaging data was designed.