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Computational Work (computational + work)
Selected AbstractsA practical determination strategy of optimal threshold parameter for matrix compression in wavelet BEMINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 2 2003Kazuhiro Koro Abstract A practical strategy is developed to determine the optimal threshold parameter for wavelet-based boundary element (BE) analysis. The optimal parameter is determined so that the amount of storage (and computational work) is minimized without reducing the accuracy of the BE solution. In the present study, the Beylkin-type truncation scheme is used in the matrix assembly. To avoid unnecessary integration concerning the truncated entries of a coefficient matrix, a priori estimation of the matrix entries is introduced and thus the truncated entries are determined twice: before and after matrix assembly. The optimal threshold parameter is set based on the equilibrium of the truncation and discretization errors. These errors are estimated in the residual sense. For Laplace problems the discretization error is, in particular, indicated with the potential's contribution ,c, to the residual norm ,R, used in error estimation for mesh adaptation. Since the normalized residual norm ,c,/,u, (u: the potential components of BE solution) cannot be computed without main BE analysis, the discretization error is estimated by the approximate expression constructed through subsidiary BE calculation with smaller degree of freedom (DOF). The matrix compression using the proposed optimal threshold parameter enables us to generate a sparse matrix with O(N1+,) (0,,<1) non-zero entries. Although the quasi-optimal memory requirements and complexity are not attained, the compression rate of a few per cent can be achieved for N,1000. Copyright © 2003 John Wiley & Sons, Ltd. [source] Numerical studies on the reaction of carbon particles in a vacuum residue,air flameINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 9 2006Ho Young Park Abstract A computational work was carried out for the study of one-dimensional, laminar, premixed, flat, atomized vacuum residue (VR) particle,air flames. The mathematical model includes the specified pyrolysis scheme, soot and char oxidation scheme. With some experimental works, the product composition and kinetic parameters of VR pyrolysis were determined and used for the present computational work. The computed results show that the oxidation of VR carbon char and soot occurs mainly in the reaction zone and the oxidation rate of soot is much higher than that of VR carbon char. The oxidation rates of carbon char and soot can be increased with the decrease in particle diameter, and it might be accomplished by the more effective atomization and mixing of solid particles with combustion air. Copyright © 2005 John Wiley & Sons, Ltd. [source] Time asymmetry, nonexponential decay, and complex eigenvalues in the theory and computation of resonance statesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2002Cleanthes A. Nicolaides Abstract Stationary-state quantum mechanics presents no difficulties in defining and computing discrete excited states because they obey the rules established in the properties of Hilbert space. However, when this idealization has to be abandoned to formulate a theory of excited states dissipating into a continuous spectrum, the problem acquires additional interest in many fields of physics. In this article, the theory of resonances in the continuous spectrum is formulated as a problem of decaying states, whose treatment can entail time-dependent as well as energy-dependent theories. The author focuses on certain formal and computational issues and discusses their application to polyelectronic atomic states. It is argued that crucial to the theory is the understanding and computation of a multiparticle localized wavepacket, ,0, at t = 0, having a real energy E0. Assuming this as the origin, without memory of the excitation process, the author discusses aspects of time-dependent dynamics, for t , 0 as well as for t , ,, and the possible significance of nonexponential decay in the understanding of timeasymmetry. Also discussed is the origin of the complex eigenvalue Schrödinger equation (CESE) satisfied by resonance states and the state-specific methodology for its solution. The complex eigenvalue drives the decay exponentially, with a rate ,, to a good approximation. It is connected to E0 via analytic continuation of the complex self-energy function, A(z), (z is complex), into the second Riemann sheet, or, via the imposition of outgoing wave boundary conditions on the stationary state Schrödinger equation satisfied by the Fano standing wave superposition in the vicinity of E0. If the nondecay amplitude, G(t), is evaluated by inserting the unit operator I = ,dE|E> Two Typical Examples of Scaling Ionic Partition Scheme for Estimating Correlation Energy of A2 Type MoleculesCHINESE JOURNAL OF CHEMISTRY, Issue 4 2004Shu-Ping Zhuo Abstract Based on the calculation results of pair correlation energy contributions of the various electron pairs in Naz and H2NNH2 systems and the application of the scaling ionic partition scheme for symmetrical A2 type systems, the total correlation energies of Na2 and H2NNH2 have been reproduced by using this simple scheme. The two results show that the absolute deviations are within an acceptable range of mr, however, in this way, more than 90% of computational work can be. saved. The most attractive result in present paper is that, in these two molecules the coefficients c1 and c2 in the estimation equation can be obtained by the proportion of correlation energy of A, to that of A+ singlet system. Therefore, it is believed that the proposed ionic partition scheme for symmetrical A2 molecules would be very useful to estimate the correlation energies of large symmetrical molecules. [source] Modeling hERG and its Interactions with Drugs: Recent Advances in Light of Current Potassium Channel SimulationsCHEMMEDCHEM, Issue 4 2008Maurizio Recanatini Prof. Abstract The hERG K+ channel is responsible for the rapid delayed rectifier current in cardiac myocytes, and a block of its functioning may be related with the (inherited or drug-induced) long QT syndrome. For this reason, in recent times, some interest has arisen around computational studies aimed at developing hERG/drug models for the prediction of drug binding (docking) modes, in view of the assessment of the hERG blocking potential. On the other hand, voltage-gated K+ channels have been the subject of molecular simulations for several years, and rigorous protocols for studying the main aspects of their functions (permeation, gating, voltage sensing) have been published. In this article, we briefly introduce these classical computational works on K+ channels, and then review in depth the reports on the latest advanced modeling studies on hERG. The aim is to put the hERG modeling work in the more general context of the ion channel simulations field, to show the peculiarity of hERG on the one side, and also to indicate some possible new avenues in the use of modeling techniques to increase our knowledge of this important channel. [source]
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