Ostrowski Type Inequality for Double Integrals on Time Scales

We prove the Ostrowski type inequality for double integrals on time scales and thus unify corresponding continuous and discrete versions from the literature. We also apply the Ostrowski inequality for double integrals to the quantum time scales.     

On stable implicit difference scheme for hyperbolic–parabolic equations in a Hilbert space

The first‐order of accuracy difference scheme for approximately solving the multipoint nonlocal boundary value problem for the differential equation in a Hilbert space H, with self‐adjoint positive definite operator A is presented. The stability estimates for the solution of this difference scheme are established. In applications, the stability estimates for the solution of difference schemes of the mixed type boundary value problems for hyperbolic–parabolic equations are obtained. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2009     

Revision of AMBER Torsional Parameters for RNA Improves Free Energy Predictions for Tetramer Duplexes with GC and iGiC Base Pairs

All-atom force fields are important for predicting thermodynamic, structural, and dynamic properties of RNA. In this paper, results are reported for thermodynamic integration calculations of free energy differences of duplex formation when CG pairs in the RNA duplexes r(CCGG)(2), r(GGCC)(2), r(GCGC)(2), and r(CGCG)(2) are replaced by isocytidine-isoguanosine (iCiG) pairs. Agreement with experiment was improved when ε/ζ, α/γ, β, and χ torsional parameters in the AMBER99 force field were revised on the basis of quantum mechanical calculations. The revised force field, AMBER99TOR, brings free energy difference predictions to within 1.3, 1.4, 2.3, and 2.6 kcal/mol at 300 K, respectively, compared to experimental results for the thermodynamic cycles of CCGG → iCiCiGiG, GGCC → iGiGiCiC, GCGC → iGiCiGiC, and CGCG → iCiGiCiG. In contrast, unmodified AMBER99 predictions for GGCC → iGiGiCiC and GCGC → iGiCiGiC differ from experiment by 11.7 and 12.6 kcal/mol, respectively. In order to test the dynamic stability of the above duplexes with AMBER99TOR, four individual 50 ns molecular dynamics (MD) simulations in explicit solvent were run. All except r(CCGG)(2) retained A-form conformation for ≥82% of the time. This is consistent with NMR spectra of r(iGiGiCiC)(2), which reveal an A-form conformation. In MD simulations, r(CCGG)(2) retained A-form conformation 52% of the time, suggesting that its terminal base pairs may fray. The results indicate that revised backbone parameters improve predictions of RNA properties and that comparisons to measured sequence dependent thermodynamics provide useful benchmarks for testing force fields and computational methods.     

The effect of concentration on Li diffusivity and conductivity in rutile TiO2

Li transport characteristics are studied by means of density functional theory (DFT) and molecular dynamics (MD) simulations in order to investigate concentration effects on Li chemical diffusivity and conductivity in TiO(2) rutile. Our MD simulations predict one-dimensional diffusion of Li ions via jumps between the octahedral sites along the channels parallel to the c-axis. The diffusion barrier and diffusion coefficient (at room temperature) for the isolated Li, determined by means of DFT calculations, correspond to 60 meV and 9.1 × 10(-6) cm(2) s(-1), respectively. Such a small barrier suggests rapid mass transport along the channels. MD simulations are performed to evaluate the concentration dependent diffusivity profiles. The changes in Li energetics and dynamics are studied as a function of Li content, which is varied primarily between 10% and 50%. In addition, we consider a couple of compositions over 50% although this is above the intercalation limit. Our results suggest that Li diffusivity is strongly dependent on the Li?∶?TiO(2) ratio, and it decreases with increasing Li concentration. For instance, at room temperature, we find Li diffusivity for high concentrations (50% Li) to be three orders of magnitude slower than that for lower concentrations (10% Li). Our analyses on the energetics and dynamics suggest that the changes in the diffusivities originate from successive increases in the barriers with increasing concentration. The decrease in diffusivity as a function of increasing Li content is attributed to the fact that additional Li ions successively block the energetically preferred vacant sites along the channels. Our analyses also show that increasing Li concentration enhances the Li-Li repulsion within the channels, and as a result, diffusion is hindered. We also compare concentration-dependent diffusivities for Li diffusion in anatase, rutile and amorphous TiO(2). Interestingly, we find differing concentration dependence of the diffusivity in these chemically identical but structurally non-equivalent TiO(2) polymorphs. Our study suggests that these differences result from intrinsic structural characteristics of TiO(2) polymorphs, which ultimately contribute to intercalation limit, diffusivity, ionic conductivity, and the electrochemical performance in energy storage applications.     

Newton–Kantorovich Convergence Theorem of a Modified Newton’s Method Under the Gamma-Condition in a Banach Space

A Newton–Kantorovich convergence theorem of a modified Newton’s method having third order convergence is established under the gamma-condition in a Banach space to solve nonlinear equations. It is assumed that the nonlinear operator is twice Fréchet differentiable and satisfies the gamma-condition. We also present the error estimate to demonstrate the efficiency of our approach. A comparison of our numerical results with those obtained by other Newton–Kantorovich convergence theorems shows high accuracy of our results.     

Analysis of differential equations of fractional order

This paper provides a robust convergence checking method for nonlinear differential equations of fractional order with consideration of homotopy perturbation technique. The differential operators are taken in the Caputo sense. Some theorems to prove the existence and uniqueness of the series solutions are presented. Results show that the proposed theoretical analysis is accurate.     

On generalized statistical convergence of double sequences via ideals

The concept of statistical convergence is one of the most active area of research in the field of summability. Most of the new summability methods have relation with this popular method. In this paper we generalize the notions of statistical convergence, (λ, μ)-statistical convergence, (V, λ, μ) summability and (C, 1, 1) summability for a double sequence x = (x _jk ) via ideals. We also establish the relation between our new methods.