Modified kinetic flux vector splitting (m-KFVS) method for compressible flows

To resolve many flow features accurately, like accurate capture of suction peak in subsonic flows and crisp shocks in flows with discontinuities, to minimise the loss in stagnation pressure in isentropic flows or even flow separation in viscous flows require an accurate and low dissipative numerical scheme. The first order kinetic flux vector splitting (KFVS) method has been found to be very robust but suffers from the problem of having much more numerical diffusion than required, resulting in inaccurate computation of the above flow features. However, numerical dissipation can be reduced by refining the grid or by using higher order kinetic schemes. In flows with strong shock waves, the higher order schemes require limiters, which reduce the local order of accuracy to first order, resulting in degradation of flow features in many cases. Further, these schemes require more points in the stencil and hence consume more computational time and memory. In this paper, we present a low dissipative modified KFVS (m-KFVS) method which leads to improved splitting of inviscid fluxes. The m-KFVS method captures the above flow features more accurately compared to first order KFVS and the results are comparable to second order accurate KFVS method, by still using the first order stencil. (C) 2011 Elsevier Ltd. All rights reserved.

Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F-CH2Cl

This paper reports ab intio, DFT and transition state theory (TST) calculations on HF, HCI and CIF elimination reactions from CH2Cl-CH2F molecule. Both the ground state and the transition state for HX elimination reactions have been optimized at HF, MP2 and DFT calculations with 6-31G*, 6-31G** and 6-311++G** basis sets. In addition, CCSD(T) single point calculations were carried out with MP2/6-311++G** optimized geometry for more accurate determination of the energies of the minima and transition state, compared to the other methods employed here. Classical barriers are converted to Arrhenius activation energy by TST calculations for comparisons with experimental results. The pre-exponential factors, A, calculated at all levels of theory are significantly larger than the experimental values. For activation energy, E-a DFT gives good results for HF elimination, within 4-8 W mol(-1) from experimental values. None of the methods employed, including CCSD(T), give comparable results for HCI elimination reactions. However, rate constants calculated by CCSD(T) method are in very good agreement with experiment for HCI elimination and they are in reasonable agreement for HF elimination reactions. Due to the strong correlation between A and E., the rate constants could be fit to a lower A and E-a (as given by experimental fitting, corresponding to a tight TS) or to larger A and E-a (as given by high level ab initio calculations, corresponding to a loose TS). The barrier for CIF elimination is determined to be 607 U mol(-1) at HF level and it is unlikely to be important for CH2FCH2Cl. Results for other CH2X-CH2Y (X,Y = F/Cl) are included for comparison.

A waveguide problem involving a thick iris in the theory of electromagnetism

The problem of electromagnetic wave propagation in a rectangular waveguide containing a thick iris is considered for its complete solution by reducing it to two suitable integral equations, one of which is of the first kind and the other is of the second kind. These integral equations are solved approximately, by using truncated Fourier series for the unknown functions. The reflection coefficient is computed numerically from the two integral equation approaches, and almost the same numerical results are obtained. This is also depicted graphically against the wave number and compared with thin iris results, which are computed by using complementary formulations coupled with Galerkin approximations. While the reflection coefficient for a thin iris steadily increases with the wave number, for a thick iris it fluctuates and zero reflection occurs. The number of zeros of the reflection coefficient for a thick iris increases with the thickness. Thus a thick iris becomes completely transparent for some discrete wave numbers. This phenomenon may be significant in the modelling of rectangular waveguides.

Spherical piston problem in water

In this paper, we study the propagation of a shock wave in water, produced by the expansion of a spherical piston with a finite initial radius. The piston path in the x, t plane is a hyperbola. We have considered the following two cases: (i) the piston accelerates from a zero initial velocity and attains a finite velocity asymptotically as t tends to infinity, and (ii) the piston decelerates, starting from a finite initial velocity. Since an analytic approach to this problem is extremely difficult, we have employed the artificial viscosity method of von Neumann & Richtmyer after examining its applicability in water. For the accelerating piston case, we have studied the effect of different initial radii of the piston, different initial curvatures of the piston path in the x, t plane and the different asymptotic speeds of the piston. The decelerating case exhibits the interesting phenomenon of the formation of a cavity in water when the deceleration of the piston is sufficiently high. We have also studied the motion of the cavity boundary up to 550 cycles.

On the solution of the problem of scattering of surface water waves by a sharp discontinuity in the surface boundary conditions

Closed-form analytical expressions are derived for the reflection and transmission coefficients for the problem of scattering of surface water waves by a sharp discontinuity in the surface-boundary-conditions, for the case of deep water. The method involves the use of the Havelock-type expansion of the velocity potential along with an analysis to solve a Carleman-type singular integral equation over a semi-infinite range. This method of solution is an alternative to the Wiener-Hopf technique used previously.

Denaturant mediated unfolding of both native and molten globule states of maltose binding protein are accompanied by large [Delta]Cp's

Maltose binding protein (MBP) is a large, monomeric two domain protein containing 370 amino acids. In the absence of denaturant at neutral pH, the protein is in the native state, while at pH 3.0 it forms a molten globule. The molten globule lacks a tertiary circular dichroism signal but has secondary structure similar to that of the native state. The molten globule binds 8-anilino-1-naphthalene sulfonate (ANS). The unfolding thermodynamics of MBP at both pHs were measured by carrying out a series of isothermal urea melts at temperatures ranging from 274–329 K. At 298 K, values of [Delta]G°, [Delta]Cp, and Cm were 3.1 ± 0.2 kcal mol−1, 5.9 ± 0.8 kcal mol−1 K−1 (15.9 cal (mol-residue)−1 K−1), and 0.8 M, respectively, at pH 3.0 and 14.5 ± 0.4 kcal mol−1, 8.3 ± 0.7 kcal mol−1 K−1 (22.4 kcal (mol-residue)−1 K−1), and 3.3 M, respectively, at pH 7.1. Guanidine hydrochloride denaturation at pH 7.1 gave values of [Delta]G° and [Delta]Cp similar to those obtained with urea. The m values for denaturation are strongly temperature dependent, in contrast to what has been previously observed for small globular proteins. The value of [Delta]Cp per mol-residue for the molten globule is comparable to corresponding values of [Delta]Cp for the unfolding of typical globular proteins and suggests that it is a highly ordered structure, unlike molten globules of many small proteins. The value of [Delta]Cp per mol-residue for the unfolding of the native state is among the highest currently known for any protein.

Microwave spectroscopic and theoretical studies on the phenylacetylene center dot center dot center dot H(2)O complex: C-H center dot center dot center dot O and O-H center dot center dot center dot pi hydrogen bonds as equal partners

Rotational spectra of five isotopologues of the title complex, C(6)H(5)CCH center dot center dot center dot H(2)O, C(6)H(5)CCH center dot center dot center dot HOD, C(6)H(5)CCH center dot center dot center dot D(2)O, C(6)H(5)CCH center dot center dot center dot H(2)(18)O and C(6)H(5)CCD center dot center dot center dot H(2)O, were measured and analyzed. The parent isotopologue is an asymmetric top with kappa = -0.73. The complex is effectively planar (ab inertial plane) and both `a' and `b' dipole transitions have been observed but no c dipole transition could be seen. All the transitions of the parent complex are split into two resulting from an internal motion interchanging the two H atoms in H(2)O. This is confirmed by the absence of such doubling for the C(6)H(5)CCH center dot center dot center dot HOD complex and a significant reduction in the splitting for the D(2)O analog. The rotational spectra, unambiguously, reveal a structure in which H(2)O has both O-H center dot center dot center dot pi (pi cloud of acetylene moiety) and C-H center dot center dot center dot O (ortho C-H group of phenylacetylene) interactions. This is in agreement with the structure deduced by IR-UV double resonance studies (Singh et al., J. Phys. Chem. A, 2008, 112, 3360) and also with the global minimum predicted by advanced electronic structure theory calculations (Sedlack et al., J. Phys. Chem. A, 2009, 113, 6620). Atoms in Molecule (AIM) theoretical analysis of the complex reveals the presence of both O-H center dot center dot center dot pi and C-H center dot center dot center dot O hydrogen bonds. More interestingly, based on the electron densities at the bond critical points, this analysis suggests that both these interactions are equally strong. Moreover, the presence of both these interactions leads to significant deviation from linearity of both hydrogen bonds.

Dynamics and transport properties of Kondo insulators

A many-body theory of paramagnetic Kondo insulators is described, focusing specifically on single-particle dynamics, scattering rates, dc transport and optical conductivities. This is achieved by development of a non-perturbative local moment approach to the symmetric periodic Anderson model within the framework of dynamical mean-field theory. Our natural focus is the strong-coupling, Kondo lattice regime, in particular the resultant 'universal' scaling behaviour in terms of the single, exponentially small low-energy scale characteristic of the problem. Dynamics/transport on all relevant (ω, T)-scales are considered, from the gapped/activated behaviour characteristic of the low-temperature insulator through to explicit connection to single-impurity physics at high ω and/or T; and for optical conductivities emphasis is given to the nature of the optical gap, the temperature scale responsible for its destruction and the consequent clear distinction between indirect and direct gap scales. Using scaling, explicit comparison is also made to experimental results for dc transport and optical conductivities of Ce3Bi4Pt3, SmB6 and YbB12. Good agreement is found, even quantitatively; and a mutually consistent picture of transport and optics results.

Solving a part classification problem using simulated annealing-like hybrid

Part classification and coding is still considered as laborious and time-consuming exercise. Keeping in view, the crucial role, which it plays, in developing automated CAPP systems, the attempts have been made in this article to automate a few elements of this exercise using a shape analysis model. In this study, a 24-vector directional template is contemplated to represent the feature elements of the parts (candidate and prototype). Various transformation processes such as deformation, straightening, bypassing, insertion and deletion are embedded in the proposed simulated annealing (SA)-like hybrid algorithm to match the candidate part with their prototype. For a candidate part, searching its matching prototype from the information data is computationally expensive and requires large search space. However, the proposed SA-like hybrid algorithm for solving the part classification problem considerably minimizes the search space and ensures early convergence of the solution. The application of the proposed approach is illustrated by an example part. The proposed approach is applied for the classification of 100 candidate parts and their prototypes to demonstrate the effectiveness of the algorithm. (C) 2003 Elsevier Science Ltd. All rights reserved.

Study of the CP property of the Higgs boson at a photon collider using gamma gamma -> t(t)over-bar -> lX

We study the possible effects of CP violation in the Higgs sector on t (t) over bar production at a gammagamma collider. These studies are performed in a model-independent way in terms of six form factors {R(S-gamma), J(S-gamma), R(P-gamma), J(P-gamma), S-t, P-t} which parametrize the CP mixing in the Higgs sector, and a strategy for their determination is developed. We observe that the angular distribution of the decay lepton from t/(t) over bar produced in this process is independent of any CP violation in the tbW vertex and hence best suited for studying CP mixing in the Higgs sector. Analytical expressions are obtained for the angular distribution of leptons in the c.m. frame of the two colliding photons for a general polarization state of the incoming photons. We construct combined asymmetries in the initial state lepton (photon) polarization and the final state lepton charge. They involve CP even (x's) and odd (y's) combinations of the mixing parameters. We study limits up to which the values of x and y, with only two of them allowed to vary at a time, can be probed by measurements of these asymmetries, using circularly polarized photons. We use the numerical values of the asymmetries predicted by various models to discriminate among them. We show that this method can be sensitive to the loop-induced CP violation in the Higgs sector in the minimal supersymmetric standard model.

From the Icosahedron to Natural Triangulations of CP(2) and S(2) x S(2)

We present two constructions in this paper: (a) a 10-vertex triangulation CP(10)(2) of the complex projective plane CP(2) as a subcomplex of the join of the standard sphere (S(4)(2)) and the standard real projective plane (RP(6)(2), the decahedron), its automorphism group is A(4); (b) a 12-vertex triangulation (S(2) x S(2))(12) of S(2) x S(2) with automorphism group 2S(5), the Schur double cover of the symmetric group S(5). It is obtained by generalized bistellar moves from a simplicial subdivision of the standard cell structure of S(2) x S(2). Both constructions have surprising and intimate relationships with the icosahedron. It is well known that CP(2) has S(2) x S(2) as a two-fold branched cover; we construct the triangulation CP(10)(2) of CP(2) by presenting a simplicial realization of this covering map S(2) x S(2) -> CP(2). The domain of this simplicial map is a simplicial subdivision of the standard cell structure of S(2) x S(2), different from the triangulation alluded to in (b). This gives a new proof that Kuhnel's CP(9)(2) triangulates CP(2). It is also shown that CP(10)(2) and (S(2) x S(2))(12) induce the standard piecewise linear structure on CP(2) and S(2) x S(2) respectively.

An Empirical Evaluation of Novelty-SAPPhIRE Relationship

The research shown in this paper is to check whether a framework for designing: GEMS of SAPPhIRE as req-sol, developed earlier, can support in the designing of novel concepts. This is done by asking the questions: (a) Is there a relationship between the constructs of the framework and novelty? (b) If there is a relationship, what is the degree of this relationship? A hypothesis — an increase in the size and variety of ideas used while designing should enhance the variety of concepts produced, leading to an increase in the novelty of the concept space — is developed to explain the relationship between novelty and the constructs. Eight existing observational studies of designing sessions, each involving an individual designer solving a conceptual design problem by following a think aloud protocol are used for the analysis. The hypothesis is verified empirically using the observational studies. Results also show a strong correlation between novelty and the constructs of the framework; correlation value decreases as the abstraction level of the constructs reduces, signifying the importance of using constructs at higher abstraction levels especially for novelty.

Memory Architecture Exploration Framework for Cache Based Embedded SoC

Today's feature-rich multimedia products require embedded system solution with complex System-on-Chip (SoC) to meet market expectations of high performance at a low cost and lower energy consumption. The memory architecture of the embedded system strongly influences critical system design objectives like area, power and performance. Hence the embedded system designer performs a complete memory architecture exploration to custom design a memory architecture for a given set of applications. Further, the designer would be interested in multiple optimal design points to address various market segments. However, tight time-to-market constraints enforces short design cycle time. In this paper we address the multi-level multi-objective memory architecture exploration problem through a combination of exhaustive-search based memory exploration at the outer level and a two step based integrated data layout for SPRAM-Cache based architectures at the inner level. We present a two step integrated approach for data layout for SPRAM-Cache based hybrid architectures with the first step as data-partitioning that partitions data between SPRAM and Cache, and the second step is the cache conscious data layout. We formulate the cache-conscious data layout as a graph partitioning problem and show that our approach gives up to 34% improvement over an existing approach and also optimizes the off-chip memory address space. We experimented our approach with 3 embedded multimedia applications and our approach explores several hundred memory configurations for each application, yielding several optimal design points in a few hours of computation on a standard desktop.

Accurate Parameter Estimation of Contaminant Transport Inverse Problem using Paartaicle Swarm Optimization

Swarm Intelligence techniques such as particle swarm optimization (PSO) are shown to be incompetent for an accurate estimation of global solutions in several engineering applications. This problem is more severe in case of inverse optimization problems where fitness calculations are computationally expensive. In this work, a novel strategy is introduced to alleviate this problem. The proposed inverse model based on modified particle swarm optimization algorithm is applied for a contaminant transport inverse model. The inverse models based on standard-PSO and proposed-PSO are validated to estimate the accuracy of the models. The proposed model is shown to be out performing the standard one in terms of accuracy in parameter estimation. The preliminary results obtained using the proposed model is presented in this work.