Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A

Adsorption of n-alkane mixtures in the zeolite LTA-5A under liquid-phase conditions has been studied using grand canonical Monte Carlo (GCMC) simulations combined with parallel tempering. Normal GCMC techniques fail for some of these systems due to the preference of linear molecules to coil within a single cage in the zeolite. The narrow zeolite windows severerly restrict interactions of the molecules, making it difficult to simulate cooperative rearrangements necessary to explore configuration space. Because of these reasons, normal GCMC simulations results show poor reproducibility in some cases. These problems were overcome with parallel tempering techniques. Even with parallel tempering, these are very challenging systems for molecular simulation. Similar problems may arise for other zeolites such as CHA, AFX, ERI, KFI, and RHO having cages connected by narrow windows. The simulations capture the complex selectivity behavior observed in experiments such as selectivity inversion and azeotrope formation.

Non-Fermi liquid behavior in a mean-field study of the t-J model: Role of zero-point spin fluctuations

We present analytic results to show that the Schwinger-boson hole-fermion mean-field state exhibits non-Fermi liquid behavior due to spin-charge separation. The physical electron Green's function consists of three additive components. (a) A Fermi-liquid component associated with the bose condensate. (b) A non-Fermi liquid component which has a logarithmic peak and a long tail that gives rise to a linear density of states that is symmetric about the Fermi level and a momentum distribution function with a logarithmic discontinuity at the Fermi surface. (c) A second non-Fermi liquid component associated with the thermal bosons which leads to a constant density of states. It is shown that zero-point fluctuations associated with the spin-degrees of freedom are responsible for the logarithmic instabilities and the restoration of particle-hole symmetry close to the Fermi surface.

Non-Linear effects of membrane fluctuations in the dilute lamellar phase

The static structure factor of the dilute sterically stabilised lamellar phase is calculated and found to have an Ornstein-Zernike form with a correlation length that diverges at infinite dilution. The relaxation time for concentration fluctuations at large wave number q is shown to go as q-3 with a coefficient independent of the membrane bending rigidity. The membrane fluctuations also give rise to strongly frequency-dependent viscosities at high frequencies.

''Phase reversal'' of non-resonant microwave absorption in superconducting YBaCuO/CuO powder mixtures

Non-resonant microwave absorption is studied as a function of temperature and composition in superconducting YBa2Cu3O7/CuO ceramic composite samples. In pure YBa2Cu3O7 only normal field dependence of the absorption is observed, where as in composites an anomalous non-monotonic field dependence is seen. The results are explained using an extended resistively shunted junction model and invoking the occurrence of junctions with phase difference psi(0) such that pi/2 < psi(0) < 3 pi/2. Copyright (C) 1996 Elsevier Science Ltd

Liquid phase epitaxial growth of pure and doped GaSb layers: morphological evolution and native defects

Undoped and Te-doped gallium antimonide (GaSb) layers have been grown on GaSb bulk substrates by the liquid phase epitaxial technique from Ga-rich and Sb-rich melts. The nucleation morphology of the grown layers has been studied as a function of growth temperature and substrate orientation. MOS structures have been fabricated on the epilayers to evaluate the native defect content in the grown layers from the C-V characteristics. Layers grown from antimony rich melts always exhibit p-type conductivity. In contrast, a type conversion from p- to n- was observed in layers grown from gallium rich melts below 400 degrees C. The electron mobility of undoped n-type layers grown from Ga-rich melts and tellurium doped layers grown from Sb- and Ga-rich solutions has been evaluated.

Non-interferometric methods of phase estimation for application in optical tomography

We describe here two non-interferometric methods for the estimation of the phase of transmitted wavefronts through refracting objects. The phase of the wavefronts obtained is used to reconstruct either the refractive index distribution of the objects or their contours. Refraction corrected reconstructions are obtained by the application of an iterative loop incorporating digital ray tracing for forward propagation and a modified filtered back projection (FBP) for reconstruction. The FBP is modified to take into account non-straight path propagation of light through the object. When the iteration stagnates, the difference between the projection data and an estimate of it obtained by ray tracing through the final reconstruction is reconstructed using a diffraction tomography algorithm. The reconstruction so obtained, viewed as a correction term, is added to the estimate of the object from the loop to obtain an improved final refractive index reconstruction.

Comparison of the ultrafast to slow time scale dynamics of three liquid crystals in the isotropic phase

The dynamics of three liquid crystals, 4'(pentyloxy)-4-biphenylcarbonitrile (5-OCB), 4'-pentyl-4-biphenylcarbonitrile (5-CB), and 1-isothiocyanato-(4-propylcyclohexyl)benzene (3-CHBT), are investigated from very short time (similar to1 ps) to very long time (>100 ns) as a function of temperature using optical heterodyne detected optical Kerr effect experiments. For all three liquid crystals, the data decay exponentially only on the longest time scale (> several ns). The temperature dependence of the long time scale exponential decays is described well by the Landau-de Gennes theory of the randomization of pseudonematic domains that exist in the isotropic phase of liquid crystals near the isotropic to nematic phase transition. At short time, all three liquid crystals display power law decays. Over the full range of times, the data for all three liquid crystals are fit with a model function that contains a short time power law. The power law exponents for the three liquid crystals range between 0.63 and 0.76, and the power law exponents are temperature independent over a wide range of temperatures. Integration of the fitting function gives the empirical polarizability-polarizability (orientational) correlation function. A preliminary theoretical treatment of collective motions yields a correlation function that indicates that the data can decay as a power law at short times. The power law component of the decay reflects intradomain dynamics. (C) 2002 American Institute of Physics.

Exact spectral functions of a non-Fermi liquid in one dimension

We study the exact one-electron propagator and spectral function of a solvable model of interacting electrons due to Schulz and Shastry. The solution previously found for the energies and wave functions is extended to give spectral functions that turn out to be computable, interesting, and nontrivial. They provide one of the few examples of cases where the spectral functions are known asymptotically as well as exactly.

Non-Fermi-liquid theory for disordered metals near two dimensions

We consider the Finkelstein action describing a system of spin-polarized or spinless electrons in 2+2epsilon dimensions, in the presence of disorder as well as the Coulomb interactions. We extend the renormalization-group analysis of our previous work and evaluate the metal-insulator transition of the electron gas to second order in an epsilon expansion. We obtain the complete scaling behavior of physical observables like the conductivity and the specific heat with varying frequency, temperature, and/or electron density. We extend the results for the interacting electron gas in 2+2epsilon dimensions to include the quantum critical behavior of the plateau transitions in the quantum Hall regime. Although these transitions have a very different microscopic origin and are controlled by a topological term in the action (theta term), the quantum critical behavior is in many ways the same in both cases. We show that the two independent critical exponents of the quantum Hall plateau transitions, previously denoted as nu and p, control not only the scaling behavior of the conductances sigma(xx) and sigma(xy) at finite temperatures T, but also the non-Fermi-liquid behavior of the specific heat (c(v)proportional toT(p)). To extract the numerical values of nu and p it is necessary to extend the experiments on transport to include the specific heat of the electron gas.

Real-time kinetic analysis of hCG-monoclonal antibody interaction using radiolabeled hCG probe: presence of two forms of Ag-mAb complex as revealed by solid phase dissociation studies

Real-time kinetics of ligand-ligate interaction has predominantly been studied by either fluorescence or surface plasmon resonance based methods. Almost all such studies are based on association between the ligand and the ligate. This paper reports our analysis of dissociation data of monoclonal antibody-antigen (hCG) system using radio-iodinated hCG as a probe and nitrocellulose as a solid support to immobilize mAb. The data was analyzed quantitatively for a one-step and a two-step model. The data fits well into the two-step model. We also found that a fraction of what is bound is non-dissociable (tight-binding portion (TBP)). The TBP was neither an artifact of immobilization nor does it interfere with analysis. It was present when the reaction was carried out in homogeneous solution in liquid phase. The rate constants obtained from the two methods were comparable. The work reported here shows that real-time kinetics of other ligand-ligate interaction can be studied using nitrocellulose as a solid support. (C) 2002 Elsevier Science B.V. All rights reserved.

Influence of growth parameters on the surface morphology and crystallinity of InSb epilayers grown by liquid phase epitaxy

Unintentionally doped homoepitaxial InSb films have been grown by liquid phase epitaxy employing ramp cooling and step cooling growth modes. The effect of growth temperature, degree of supercooling and growth duration on the surface morphology and crystallinity were investigated. The major surface features of the grown film like terracing, inclusions, meniscus lines, etc are presented step-by-step and a variety of methods devised to overcome such undesirable features are described in sufficient detail. The optimization of growth parameters have led to the growth of smooth and continuous films. From the detailed morphological, X-ray diffraction, scanning electron microscopic and Raman studies, a correlation between the surface morphology and crystallinity has been established.

Control technique for non-linear and unbalance compensation of an integrated magnetics-based three-phase series-shunt-compensated uninterruptible power supply

Handling unbalanced and non-linear loads in a three-phase AC power supply has always been a difficult issue. This has been addressed in the literature by either using fast controllers in the fundamental rotating reference frame or using separate controllers in reference frames specific to the harmonics. In the former case, the controller needs to be fast and in the latter case, besides the need for many controllers, negative-sequence components need to be extracted from the measured signal. This study proposes a control scheme for harmonic and unbalance compensation of a three-phase uninterruptible power supply wherein the problems mentioned above are addressed. The control takes place in the fundamental positive-sequence reference frame using only a set of feedback and feed-forward compensators. The harmonic components are extracted by a process of frame transformations and used as feed-forward compensation terms in the positive-sequence fundamental reference frame. This study uses a method wherein the measured signal itself is used for fundamental negative-sequence compensation. As the feed-forward compensator handles the high-bandwidth components, the feedback compensator can be a simple low-bandwidth one. This control algorithm is explained and validated experimentally.

Microstructure evolution and metastable phase formation in laser-ablation-deposited films of Ti5Si3 intermetallic compound

Thin films of Ti62.5Si37.5 composition were deposited by the pulsed-laser ablation technique on single-crystal Nad substrates at room temperature and on ′single-crystal′ superalloy substrates at elevated temperatures. Both vapour and liquid droplets generated by pulsed-laser ablation of the target become quenched on the substrate. Amorphization had taken place in the process of quenching of vapour-plasma as well as small liquid droplets on NaCl substrates at room temperature. In addition to the formation of Ti5Si3, a metastable fcc phase (a 0 = 0.433 nm) also forms in micron-sized large droplets as well as in the medium-sized submicron droplets. The same metastable fcc phase nucleates during deposition from the vapour state at 500°C and at 600°C on a superalloy substrate as well as during crystallization of the amorphous phase. The evolution of the metastable fcc phase in the Ti-Si system during non-equilibrium processing is reported for the first time.