A Robust numerical approach for singularly perturbed time delayed parabolic partial differential equations

We consider the numerical solution of a initial boundary value problem with a time delay. The problem under consideration is singularly perturbed from the mathematical perspective. Assuming that the coefficients of the differential equation are smooth, we construct and analyze the finite difference method whose solutions converge pointwise at all points of the domain independently of the singular perturbation parameter. The method permits its extension to the case of adaptive meshes, which may be used to improve the solution. Numerical examples are presented to demonstrate the effectiveness of the method. The convergence obtained in practice satisfies the theoretical predictions.     

Protein Allostery at Atomic Resolution

Protein allostery is a phenomenon involving the long range coupling between two distal sites in a protein. In order to elucidate allostery at atomic resoluion on the ligand-binding WW domain of the enzyme Pin1, multistate structures were calculated from exact nuclear Overhauser effect (eNOE). In its free form, the protein undergoes a microsecond exchange between two states, one of which is predisposed to interact with its parent catalytic domain. In presence of the positive allosteric ligand, the equilibrium between the two states is shifted towards domain–domain interaction, suggesting a population shift model. In contrast, the allostery-suppressing ligand decouples the side-chain arrangement at the inter-domain interface thereby reducing the inter-domain interaction. As such, this mechanism is an example of dynamic allostery. The presented distinct modes of action highlight the power of the interplay between dynamics and function in the biological activity of proteins.     

Superconducting state parameters of La<Subscript>100-<Emphasis Type="Italic">C</Emphasis></Subscript>Ga<Subscript><Emphasis Type="Italic">C</Emphasis></Subscript> binary metallic glasses

The theoretical investigations of the superconducting state parameters (SSP) viz. electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature T _C , isotope effect exponent α and effective interaction strength N _O V of six binary La_100-C Ga _C (C = 16, 20, 22, 24, 26 and 28 at. %) metallic glasses have been reported using Ashcroft’s empty core (EMC) model potential for the first time. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are used in the present investigation to study the screening influence on the aforesaid properties. It is observed that the electron-phonon coupling strength λ and the transition temperature T _C are quite sensitive to the selection of the local field correction functions, whereas the Coulomb pseudopotential μ*, isotope effect exponent α and effective interaction strength N _O V show weak dependences on the local field correction functions. The T _C obtained from H-local field correction function are found in qualitative agreement with available experimental data and show almost linear nature with the concentration (C) of ‘Ga’ element. A linear T _C equation is proposed by fitting the present outcomes for H-local field correction function, which is in conformity with other results for the experimental data. Also, the present results are found to be in qualitative agreement with other such earlier reported data, which confirms the superconducting phase in the metallic glasses.      

Superconducting state parameters of binary metallic glasses

Ashcroft’s empty core (EMC) model potential is used to study the superconducting state parameters (SSPs) viz. electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature T _C , isotope effect exponent αand effective interaction strength N _O V of some binary metallic glasses based on the superconducting (S), conditional superconducting (S’) and non-superconducting (NS) elements of the periodic table. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are used for the first time with EMC potential in the present investigation to study the screening influence on the aforesaid properties. The T _C obtained from the H-local field correction function are in excellent agreement with available theoretical or experimental data. In the present computation, the use of the pseudo-alloy-atom model (PAA) was proposed and found successful. Present work results are in qualitative agreement with such earlier reported experimental values which confirm the superconducting phase in all metallic glasses. A strong dependency of the SSPs of the metallic glasses on the valence ‘Z’ is identified.      

Static and vibrational properties of equiatomic Na-based binary alloys

The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na_0.5Li_0.5, Na_0.5K_0.5, Na_0.5Rb_0.5 and Na_0.5Cs_0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru-Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C₁₁, C₁₂, C₄₄, C₁₂-C₄₄, C₁₂/C₄₄ and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus (C′), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.     

An Improved Pinchoff Equivalent Circuit Model for Determining PHEMT Model Parameters for Millimeterwave Application

An improved equivalent circuit model under pinchoff condition for extracting parasitic model parameters for Double Heterojunction δ-doped PHEMTs is presented. Good prediction for S parameters and noise performance are obtained up to 40GHz. A modified parameter extraction technique based on this new model was use to determine a PHEMT equivalent circuit model. Signification improvements of the accuracy of S parameters are obtained by using the new pinchoff model.     

Nonstandard perturbation approximation and travelling wave solutions of nonlinear reaction diffusion equations

This paper deals with the construction of a nonstandard numerical method to compute the travelling wave solutions of nonlinear reaction diffusion equations at high wave speeds. Related general properties are studied using the perturbation approximation. At high wave speed the perturbation parameter approaches to zero and the problem exhibits a multiscale character. That is, there are thin layers where the solution varies rapidly, while away from these layers the solution behaves regularly and varies slowly. Most of the conventional methods fail to capture this layer behavior. Thus, the quest for some new numerical techniques that may handle the travelling wave solutions at high wave speeds earns relevance. In this paper, one such parameter robust nonstandard numerical scheme is constructed, in the sense that its numerical solution converges in the maximum norm to the exact solution uniformly well for all finite wave speeds. To overcome the difficulty due to the nonlinearity, the problem is linearized using the quasilinearization process followed by nonstandard finite difference discretization. An extensive amount of analysis is carried out which uses a suitable decomposition of the error into smooth and singular component and a comparison principle combined with appropriate barrier functions. The error estimates are obtained, which ensures uniform convergence of the method. A set of numerical experiment is carried out in support of the predicted theory that validates computationally the theoretical results. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2007     

Irreversible electrokinetic repulsion at zero-Reynolds-number sedimentation

Stokes-flow reversibility is violated in electrolyte solutions by a streaming-potential mechanism, where nonuniform convective currents within Debye layers surrounding charged particles induce electric fields in the electroneutral Ohmic bulk. We demonstrate the irreversibility consequences of this phenomenon for the problem of particle-pair sedimentation, where the two particles experience a repulsive force driven by bulk Maxwell stresses. At small separations the force scales inversely with the third power of separation distance. This singular behavior is associated with the counterrotation of the two torque-free particles, which leads through a lubrication mechanism to an intense electric field in the narrow gap between them. At large separations the force follows an inverse dependence upon the fourth power of separation, now associated with rectilinear particle motion.