Minimal Terminal ℚ-Factorial Models of Drinfeld Coarse Moduli Schemes

In this article we formally prove that the coarse moduli scheme M^r(1) of rational Drinfeld modules of rank r is an affine -factorial equivariant compactification of M^r(1) and we prove the uniqueness of such a compactification. Finally, the coarse moduli surface M³(1) is described in detail.     

A Note on Thin P-Polynomial and Dual-Thin Q-Polynomial Symmetric Association Schemes

Let Y denote a d-class symmetric association scheme, with d 3. We show the following: If Y admits a P-polynomial structure with intersection numbers p _ij ^h and Y is 1-thin with respect to at least one vertex, then p _ll ^l =0 p _li ⁱ =0 1 i - 1. If Y admits a Q-polynomial structure with Krein parameters q _ij ^h , and Y is dual 1-thin with respect to at least one vertex, then q _ll ^l = 0 q _li ⁱ = 01 i d-1.     

A Fully Polynomial Approximation Scheme for Minimizing Makespan of Deteriorating Jobs

A fully polynomial approximation scheme for the problem of scheduling n deteriorating jobs on a single machine to minimize makespan is presented. Each algorithm of the scheme runs in O(n ⁵ L ⁴³) time, where L is the number of bits in the binary encoding of the largest numerical parameter in the input, and is required relative error. The idea behind the scheme is rather general and it can be used to develop fully polynomial approximation schemes for other combinatorial optimization problems. Main feature of the scheme is that it does not require any prior knowledge of lower and/or upper bounds on the value of optimal solutions.     

Hydration scheme of the purine and pyrimidine bases and base-pairs of the nucleic acids

The hydration scheme of the bases of the nucleic acids, leading to a representation of their first hydration shell, was computed using the overlap multipole procedure. The shell involves five, four, four and three bound water molecules in G, A, C and T respectively. The formation of the base pairs displaces one water molecule in the A-T pair and four water molecules in the G-C pair from the hydration shell. The hydration produces a destabilization of the pairing energy in comparison to the binding in vacuo, greater for the G-C pair than for the A-T pair. There remains nevertheless an appreciable residual affinity for inter-base hydrogen bonding in water.     

An efficient data compression method for the Davidson subspace diagonalization scheme

Summary A flexible and efficient compression scheme for the expansion and product vectors Hamiltonian matrix times expansion vectors is presented within the Davidson diagonalization method. Our approach is based on an error analysis of the energy in terms of the aforementioned vectors and on a compression scheme for representing floating point numbers with a variable length mantissa. For a selection of typical quantum chemical test cases total saving factors of up to ten are reported. The method is expected to work especially well for extended multi-reference CI and full CI cases. As a general outcome of our analysis we obtain limits of possible sizes of a CI expansion within the Davidson procedure in relation to the energy and the desired accuracy of the energy assuming the usual IEEE floating point standard.     

Thermal isomerization of acetylnitrene: a quantum-chemical study

The electronic structure and pathways of thermal isomerization of formylnitrene and acetylnitrene were studied by the B3LYP/6-311G(d,p) density functional method and ab initio G2(MP2,SVP) computational procedure using the geometries obtained from B3LYP calculations. According to G2 calculations, both nitrenes have singlet ground states while the energies of the corresponding triplet states are 2.8 and 5.7 kcal mol^–1 higher. For acetylnitrene, the activation barrier to the nitrene isocyanate isomerization was estimated at 28.9 kcal mol^–1 (G2). Calculations revealed no pathway for single-step isomerization of nitrene into cyanate in both systems. The formation of methyl cyanate from isocyanate is thermodynamically unfavorable (E = 26.5 kcal mol^–1) and requires a high activation barrier (89.4 kcal mol^–1) should be overcome. Based on the results obtained, the pathways of transformation of nitrene formed in thermal decomposition of acetyl azide (Curtius rearrangement) were analyzed.     

Fractional Dynamics of HIV with Source Term for the Supply of New CD4+ T-Cells Depending on the Viral Load via Caputo–Fabrizio Derivative

Human immunodeficiency virus (HIV) is a life life-threatening and serious infection caused by a virus that attacks CD4+ T-cells, which fight against infections and make a person susceptible to other diseases. It is a global public health problem with no cure; therefore, it is highly important to study and understand the intricate phenomena of HIV. In this article, we focus on the numerical study of the path-tracking damped oscillatory behavior of a model for the HIV infection of CD4+ T-cells. We formulate fractional dynamics of HIV with a source term for the supply of new CD4⁺ T-cells depending on the viral load via the Caputo–Fabrizio derivative. In the formulation of fractional HIV dynamics, we replaced the constant source term for the supply of new CD4+ T-cells from the thymus with a variable source term depending on the concentration of the viral load, and introduced a term that describes the incidence of the HIV infection of CD4+ T-cells. We present a novel numerical scheme for fractional view analysis of the proposed model to highlight the solution pathway of HIV. We inspect the periodic and chaotic behavior of HIV for the given values of input factors using numerical simulations.     

A compound adaptive approach to degenerate nonlinear quenching problems

Quenching phenomena play important roles in both steady and unsteady combustion processes. This article studies a compound finite difference method for solving a nonlinear degenerate combustion model problem. The approach combines procedures of semidiscretization, adaptive ODE solver, and highly stable rational approximation for handling the spatial degeneracy and quenching singularity involved. A second‐order adaptive scheme is constructed, which provides monotone convergence of the numerical solution and direct computations of critical quenching values. It has a simple, yet accurate and reliable, structure and is easy to use. We further demonstrate advantages of the scheme by comparing it to existing algorithms. Numerical examples are presented to further strengthen our results. © 1999 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 15: 29–47, 1999     

Numerical solution of the optimal boundary control of transverse vibrations of a beam

Boundary control is an effective means for suppressing excessive structural vibrations. By introducing a quadratic index of performance in terms of displacement and velocity, as well as the control force, and an adjoint problem, it is possible to determine the optimal control. This optimal control is expressed in terms of the adjoint variable by utilizing a maximum principle. With the optimal control applied, the determination of the corresponding displacement and velocity is reduced to solving a set of partial differential equations involving the state variable, as well as the adjoint variable, subject to boundary, initial, and terminal conditions. The set of equations may not be separable and analytical solutions may only be found in special cases. Furthermore, the computational effort to determine an analytic solution may also be excessive. Herein a numerical algorithm is presented, which easily solves the optimal boundary control problem in the space‐time domain. An example of a continuous system is analyzed. This is the case of the vibrating cantilever beam. Using a finite element recurrence scheme, numerical solutions are obtained, which compare the behavior of the controlled and uncontrolled systems. Also, the analytic solution to the problem is compared with the results obtained using the numerical scheme presented. © 1999 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 15: 558–568, 1999     

Compact finite difference schemes on non‐uniform meshes. Application to direct numerical simulations of compressible flows

In this paper, the development of a fourth‐ (respectively third‐) order compact scheme for the approximation of first (respectively second) derivatives on non‐uniform meshes is studied. A full inclusion of metrics in the coefficients of the compact scheme is proposed, instead of methods using Jacobian transformation. In the second part, an analysis of the numerical scheme is presented. A numerical analysis of truncation errors, a Fourier analysis completed by stability calculations in terms of both semi‐ and fully discrete eigenvalue problems are presented. In those eigenvalue problems, the pure convection equation for the first derivative, and the pure diffusion equation for the second derivative are considered. The last part of this paper is dedicated to an application of the numerical method to the simulation of a compressible flow requiring variable mesh size: the direct numerical simulation of compressible turbulent channel flow. Present results are compared with both experimental and other numerical (DNS) data in the literature. The effects of compressibility and acoustic waves on the turbulent flow structure are discussed. Copyright © 1999 John Wiley & Sons, Ltd.