Application of integrated computer simulation approach to solid surfaces and interfaces

The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V₂O₅ catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development.     

Difference Equations Approach for Multi-Server Queueing Models with Removable Servers

Methodology and Computing in Applied Probability - We consider an extended form of the MX/M/c queue with two types of server groups: Static as well as dynamic (which turn on/off in a...     

QCD phase transition in rotating neutron star,neutrino beaming and gamma-ray bursters

We have studied the emission of neutrinos from a rotating hybrid star. We find that the emission is predominantly confined to a very small angle, provided the core of the star is in a mixed phase of quarks and hadrons and the size of such a mixed phase is small. Annihilation of neutrinos to produce gamma rays has been discussed. The estimated duration of the burst is found to be within the observational range.     

Generalized linear prediction method in phase-shifting interferometry in the presence of noise

The effectiveness of phase-shifting interferometry (PSI) techniques employing piezoelectric device PZT in the estimation of phase depends largely on the accuracy with which the phase shifts are imparted to the device and the noise influencing the measurement. Several effective algorithms have been proposed to compute the phase shifts imparted to the device and subsequently obtain the phase using least-squares estimation technique. In this paper, we propose a generalized approach, which accurately estimates the phase shifts in the presence of noise. The method is based on the idea of linear prediction and explores the fact that sampling more data frames yields a reliable phase step estimate in a least-squares sense. We also compare our method with a commonly used generalized phase-shifting method based on histogram analysis and show that our proposed approach is highly effective. We also present simulation and experimental validations of our proposed method.     

Phase shifting interferometry using a robust parameter estimation method

The paper proposes a maximum-likelihood (ML) method based on spectral estimation theory for the estimation of phase distribution in interferometry in the presence of nonsinusoidal waveforms, noise, and the miscalibration of the piezoelectric device. The proposed method also allows the use of arbitrary phase steps. ML estimators are asymptotically efficient for large number of data samples. The method is complemented well by the incorporation of global search algorithm known as Probabilistic Global Search Lausanne for minimizing the ML function. The performance of the proposed method is studied in the presence of noise.     

Non-axial nature of an optical vortex and Wigner function

Before we use an optical vortex for any application, it is important to know if the vortex is axial or non-axial, since properties of one type of the vortex are quite different from another. We show that the Wigner distribution can provide a solution, being different for axial and non-axial vortex. We use transport properties of the Wigner function to study the propagation of an axial as well as non-axial vortex and find them different.     

Generalized phase-shifting interferometry by use of a direct stochastic algorithm for global search

A new phase-shifting interferometric technique that uses an unknown phase step is described in which the phase step is determined by use of an algorithm called Probabilistic Global Search Lausanne (PGSL). One of the main sources of error in phase stepping is piezoelectric device (PZT) nonlinearity. The PGSL algorithm identifies the characteristics of the response of the PZT to the applied voltage through matching predicted and measured responses. The unknown phase step is also calculated with 0.097% error. This approach overcomes the limitations of existing techniques to determine unknown phase steps. Linear regression is subsequently applied for interference phase determination.     

Copper clusters: electronic effect dominates over geometric effect

A minimal parameter tight binding molecular dynamics scheme is used to study Cu _n clusters with . We present results for relaxed configurations of different symmetries, binding energies, relative stabilities and HOMO-LUMO gap energies for these clusters. Detailed comparison for small clusters n = 3-9 with ab initio and available experimental results shows very good agreement. Even-odd alternation due to electron pairing and magic behaviour for Cu₂, Cu₈, Cu₁₈ and Cu₂₀ due to electronic shell closing are found. We found electronic effects, electronic shell closing and electron pairing in the HOMO dominates over the geometrical effect to determine the relative stability of copper clusters. The present results indicate that tight-binding molecular dynamics scheme can be relied on to provide a useful semiempirical scheme in modeling interactions in metallic systems.Received: 3 May 2004, Published online: 26 October 2004PACS: 36.40.Cg Electronic and magnetic properties of clusters - 36.40.Mr Spectroscopy and geometrical structure of clusters - 36.40.Qv Stability and fragmentation of clusters     

Model-based processing of a holographic moiré

A state space model for the determination of dual phase distributions in a holographic moiré in the presence of nonsinusoidal waveforms, random noise, and miscalibration of the piezoelectric (PZT) devices is proposed. The extraction of these phase terms requires incorporating two PZTs into the moiré setup. A Toeplitz approximation method (TAM) is applied for phase determination, and modification to the Toeplitz covariance matrix formed from the phase-shifted moiré fringes by application of a denoising step in the state-feedback matrix is proposed. This step ensures that the phase terms can even be estimated at a signal-to-noise ratio much lower than that of the original TAM or by our previously suggested polynomial based method.     

Conformational Study of Spectrin in Presence of Submolar Concentrations of Denaturants

The presence of very low concentrations of the commonly used chemical denaturants, guanidinium chloride (GdmCl) and urea brought about conformational changes in the erythrocyte membrane skeletal protein, spectrin. Evidences in support of changes in the quaternary structure of spectrin have been put forward from quenching study of tryptophan fluorescence, by both steady state and time-resolved measurements, using acrylamide as the quencher. It revealed significant differences between the Stern–Volmer quenching constants (K_SV) and the fraction of accessible tryptophans (f_e) observed in absence and presence of GdmCl and urea concentrations below 1 M at which the association of the two subunits remains intact. The steady state anisotropy of both the spectrin tryptophans and the spectrin-bound fluorescence probe, Prodan also indicate changes in the overall flexibility of the spectrin dimer, originating from changes in the quaternary structure of spectrin. Studies on the binding of Prodan, further indicate that conformational changes also occur in spectrin near the Prodan-binding site at the terminal domain of the protein which is reflected in 3–4 fold decrease in the affinity of binding of Prodan to spectrin in the presence of GdmCl and urea compared to that observed in the absence of the denaturants. The dissociation constant (K_d) of Prodan to spectrin is 0.43 M at 25°C.