Statistical thermodynamics of lattice models in zeolites: Implications of local versus global mean field interactions

The statistical thermodynamics of adsorption in caged zeolites is developed by treating the zeolite as an ensemble of M identical cages or subsystems. Within each cage adsorption is assumed to occur onto a lattice of n identical sites. Expressions for the average occupancy per cage are obtained by minimizing the Helmholtz free energy in the canonical ensemble subject to the constraints of constant M and constant number of adsorbates N. Adsorbate-adsorbate interactions in the Brag-Williams or mean field approximation are treated in two ways. The local mean field approximation (LMFA) is based on the local cage occupancy and the global mean field approximation (GMFA) is based on the average coverage of the ensemble. The GMFA is shown to be equivalent in formulation to treating the zeolite as a collection of interacting single site subsystems. In contrast, the treatment in the LMFA retains the description of the zeolite as an ensemble of identical cages, whose thermodynamic properties are conveniently derived in the grand canonical ensemble. For a z coordinated lattice within the zeolite cage, with epsilon(aa) as the adsorbate-adsorbate interaction parameter, the comparisons for different values of epsilon(aa)(*)=epsilon(aa)z/2kT, and number of sites per cage, n, illustrate that for -1 0. We compare the isotherms predicted with the LMFA with previous GMFA predictions [K. G. Ayappa, C. R. Kamala, and T. A. Abinandanan, J. Chem. Phys. 110, 8714 (1999)] (which incorporates both the site volume reduction and a coverage-dependent epsilon(aa)) for xenon and methane in zeolite NaA. In all cases the predicted isotherms are very similar, with the exception of a small steplike feature present in the LMFA for xenon at higher coverages. (C) 1999 American Institute of Physics. [S0021-9606(99)70333-8].

Local structure of hole-doped manganites: influence of temperature and applied magnetic field

We report an extended x-ray absorption fine-structure investigation on the Mn K absorption edge in La1-xCaxMnO3 as a function of temperature and magnetic field. The results provide microscopic evidence that the modifications in the local structure around Mn atomic sites, as a function of temperature and applied magnetic field, are directly related to the magneto-transport properties of these materials.

Bose-Hubbard models in confining potentials: Inhomogeneous mean-field theory

We present an extensive study of Mott insulator (MI) and superfluid (SF) shells in Bose-Hubbard (BH) models for bosons in optical lattices with harmonic traps. For this we apply the inhomogeneous mean-field theory developed by Sheshadri et al. Phys. Rev. Lett. 75, 4075 (1995)]. Our results for the BH model with one type of spinless bosons agree quantitatively with quantum Monte Carlo simulations. Our approach is numerically less intensive than such simulations, so we are able to perform calculations on experimentally realistic, large three-dimensional systems, explore a wide range of parameter values, and make direct contact with a variety of experimental measurements. We also extend our inhomogeneous mean-field theory to study BH models with harmonic traps and (a) two species of bosons or (b) spin-1 bosons. With two species of bosons, we obtain rich phase diagrams with a variety of SF and MI phases and associated shells when we include a quadratic confining potential. For the spin-1 BH model, we show, in a representative case, that the system can display alternating shells of polar SF and MI phases, and we make interesting predictions for experiments in such systems.

Confining Dirac electrons on a topological insulator surface using potentials and a magnetic field

We study the effects of extended and localized potentials and a magnetic field on the Dirac electrons residing at the surface of a three-dimensional topological insulator like Bi2Se3. We use a lattice model to numerically study the various states; we show how the potentials can be chosen in a way which effectively avoids the problem of fermion doubling on a lattice. We show that extended potentials of different shapes can give rise to states which propagate freely along the potential but decay exponentially away from it. For an infinitely long potential barrier, the dispersion and spin structure of these states are unusual and these can be varied continuously by changing the barrier strength. In the presence of a magnetic field applied perpendicular to the surface, these states become separated from the gapless surface states by a gap, thereby giving rise to a quasi-one-dimensional system. Similarly, a magnetic field along with a localized potential can give rise to exponentially localized states which are separated from the surface states by a gap and thereby form a zero-dimensional system. Finally, we show that a long barrier and an impurity potential can produce bound states which are localized at the impurity, and an ``L''-shaped potential can have both bound states at the corner of the L and extended states which travel along the arms of the potential. Our work opens the way to constructing wave guides for Dirac electrons.

Robust local and nonlocal transport in the topological Kondo insulator SmB6 in the presence of a high magnetic field

SmB6 has been predicted to be a Kondo topological insulator with topologically protected conducting surface states. We have studied quantitatively the electrical transport through surface states in high-quality single crystals of SmB6. We observe a large nonlocal surface signal at temperatures lower than the bulk Kondo gap scale. Measurements and finite-element simulations allow us to distinguish unambiguously between the contributions from different transport channels. In contrast to general expectations, the electrical transport properties of the surface channels were found to be insensitive to high magnetic fields. We propose possible scenarios that might explain this unexpected finding. Local and nonlocal magnetoresistance measurements allowed us to identify possible signatures of helical spin states and strong interband scattering at the surface.

Electric field and temperature dependence of the local structural disorder in the lead-free ferroelectric Na0.5Bi0.5TiO3: An EXAFS study

The complex nature of the structural disorder in the lead-free ferroelectric Na1/2Bi1/2TiO3 has a profound impact on the perceived global structure and polar properties. In this paper, we have investigated the effect of electric field and temperature on the local structure around theBi and Ti atoms using extended x-ray absorption fine structure. Detailed analysis revealed that poling brings about a noticeable change in the bond distances associated with the Bi-coordination sphere, whereas the Ti coordination remains unaffected. We also observed discontinuity in the Bi-O bond lengths across the depolarization temperature of the poled specimen. These results establish that the disappearance of the monoclinic-like (Cc) global distortion, along with the drastic suppression of the short-ranged in-phase octahedral tilt after poling B. N. Rao et al., Phys. Rev. B 88, 224103 (2013)] is a result of the readjustment of theA-O bonds by the electric field, so as to be in conformity with the rhombohedral R3c structure.

The influence of fluctuation fields on the force-free field .2. The local expansion

In Paper I (Hu, 1982), we discussed the the influence of fluctuation fields on the force-free field for the case of conventional turbulence and demonstrated the general relationships. In the present paper, by using the approach of local expansion, the equation of average force-free field is obtained as (1+b)×B 0=(#x002B;a)B 0#x002B;a (1)×B 0#x002B;K. The average coefficientsa,a (1),b, andK show the influence of the fluctuation fields in small scale on the configurations of magnetic field in large scale. As the average magnetic field is no longer parallel to the average electric current, the average configurations of force-free fields are more general and complex than the usual ones. From the view point of physics, the energy and momentum of the turbulent structures should have influence on the equilibrium of the average fields. Several examples are discussed, and they show the basic features of the fluctuation fields and the influence of fluctuation fields on the average configurations of magnetic fields. The astrophysical environments are often in the turbulent state, the results of the present paper may be applied to the turbulent plasma where the magnetic field is strong.

Features of wave field, its effect to erosion - deposition processes in the Cua Dai (Hoi An), Cai river mouth (Nha Trang) and Phan Thiet Bay in typical local wind conditions

Based on the hydrodynamic model and Shore Protection Manual (CERC - USA) we have calculated wave field characteristics in the typical wind conditions (wind velocity equal to 13m/s in the high frequency direction of the wind regime). Comparison between measured and calculated wave parameters was presented and these results were corresponded to each other. The following main wave characteristics were calculated: -Pattern of the refraction wave field. -Average wave height field. -Longshore current velocity field in surf zone. From distribution features of wave field characteristics in research areas, it could be summarized as following: - The formation of wave fields in the research areas was unequal because of their local difference of hydrometeorological conditions, river discharge, bottom relief… - At Cuadai (Dai mouth, Hoian) area in the N direction of incident wave field, wave has caused serious variation of the coastline. The coastline in the whole region, especially, at the south of the mouth was eroded and the foreland in the north of the mouth was deposited. - At Cai river mouth (Nhatrang) area in the E direction of incident wave field, wave has effected strongly and directly to the inshore and channel structure. - At Phanthiet bay area in the SW direction of incident wave field, wave has effected strongly to the whole shoreline from Da point to Ne point and caused serious erosion.

Reversible nanoscale switching of polytwin orientation in a ferroelectric thin film induced by a local electric field

The response to a local, tip-induced electric field of ferroelastic domains in thin polycrystalline lead zirconate titanate films with predominantly (110) orientation has been studied using Enhanced Piezoresponse Force Microscopy. Two types of reversible polytwin switching between well-defined orientations have been observed. When a-c domains are switched to other forms of a-c domains, the ferroelastic domain walls rotate in-plane by 109.5°, and when a-c domains are switched to c-c domains (or vice-versa), the walls rotate by 54.75°. © 2013 AIP Publishing LLC.

Effective response of nonlinear composite under external AC and DC electric field

A perturbation method is used to study effective response of nonlinear Kerr composites, which are subject to the constitutive relation of electric displacement and electric field, D-alpha = epsilon(alpha)E + chi(alpha)vertical bar E vertical bar(2)E. Under the external AC and DC electric field E-app = E-a (1 + sinwt), the effective nonlinear responses and local potentials are induced by the cubic nonlinearity of Kerr materials at all harmonics. As an example in three dimensions, we have investigated this kind of nonlinear composites with spherical inclusions embedded in a host. At all harmonic frequencies, the potentials in inclusion and host regions are derived. Furthermore, the formulae of the effective linear and nonlinear responses are given in the dilute limit.

Predicting toxic gas concentrations resulting from enclosure fires using local equivalence ratio concept linked to fire field models

A practical CFD method is presented in this study to predict the generation of toxic gases in enclosure fires. The model makes use of local combustion conditions to determine the yield of carbon monoxide, carbon dioxide, hydrocarbon, soot and oxygen. The local conditions used in the determination of these species are the local equivalence ratio (LER) and the local temperature. The heat released from combustion is calculated using the volumetric heat source model or the eddy dissipation model (EDM). The model is then used to simulate a range of reduced-scale and full-scale fire experiments. The model predictions for most of the predicted species are then shown to be in good agreement with the test results

Genetic maternity and paternity in a local population of armadillos assessed by microsatellite DNA markers and field data.

Genetic data from polymorphic microsatellite loci were employed to estimate paternity and maternity in a local population of nine-banded armadillos (Dasypus novemcinctus) in northern Florida. The parentage assessments took advantage of maximum likelihood procedures developed expressly for situations when individuals of neither gender can be excluded a priori as candidate parents. The molecular data for 290 individuals, interpreted alone and in conjunction with detailed biological and spatial information for the population, demonstrate high exclusion probabilities and reasonably strong likelihoods of genetic parentage assignment in many cases; low mean probabilities of successful reproductive contribution to the local population by individual armadillo adults in a given year; and statistically significant microspatial associations of parents and their offspring. Results suggest that molecular assays of highly polymorphic genetic systems can add considerable power to assessments of biological parentage in natural populations even when neither parent is otherwise known.