Models for spin-state transitions in solids

The model for spin-state transitions described by Bari and Sivardiere (1972) is static and can be solved exactly even when the dynamics of the lattice are included; the dynamic model does not, however, show any phase transition. A coupling between the octahedra, on the other hand, leads to a phase transition in the dynamical two-sublattice displacement model. A coupling of the spin states to the cube of the sublattice displacement leads to a first-order phase transition. The most reasonable model appears to be a two-phonon model in which an ion-cage mode mixes the spin states, while a breathing mode couples to the spin states without mixing. This model explains the non-zero population of high-spin states at low temperatures, temperature-dependent variations in the inverse susceptibility and the spin-state population ratio, as well as the structural phase transitions accompanying spin-state transitions found in some systems.

Descriptions of operators in quantum mechanics

The problem of expressing a general dynamical variable in quantum mechanics as a function of a primitive set of operators is studied from several points of view. In the context of the Heisenberg commutation relation, the Weyl representation for operators and a new Fourier-Mellin representation are related to the Heisenberg group and the groupSL(2,R) respectively. The description of unitary transformations via generating functions is analysed in detail. The relation between functions and ordered functions of noncommuting operators is discussed, and results closely paralleling classical results are obtained.

Probing disorder in cubic pyrochlore Bi-1 Zn-5(1) Nb-0(1) O-5(7) (BZN) thin films

The dielectric response of pulsed laser ablated Bi-1 Zn-5(1) Nb-0(1) O-5(7) (BZN) thin films are investigated within the temperature range of 300-660 K and frequency range of 100 Hz-100 kHz Thin film exhibited a strong dielectric relaxation behavior A sharp rise in dielectric constant of BZN thin film at high temperatures is related to disorder in canon and anion lattices Observed dielectric relaxation implies a redistribution of charges within the unit cell This phenomenon suggests that the large change in dielectric constant is due to a dynamical rise of dipolar fluctuations in the unit cell XPS spectra of BZN (A(2)B(2)O(6)O') cubic pyrochlore confirm that the relaxation corresponds to the ionic hopping among the A and O' positions of several local potential minima Barrier height for hopping is distributed between 0 and 0 94 eV The O is spectrum confirms presence of two types of oxygen in BZN thin film The disorder in charge neutralized thin film is correlated with XPS spectra (C) 2010 Elsevier Ltd All rights reserved

Gauge-invariant reformulation of theories with second-class constraints

Given a classical dynamical theory with second-class constraints, it is sometimes possible to construct another theory with first-class constraints, i.e., a gauge-invariant one, which is physically equivalent to the first theory. We identify some conditions under which this may be done, explaining the general principles and working out several examples. Field theoretic applications include the chiral Schwinger model and the non-linear sigma model. An interesting connection with the work of Faddeev and Shatashvili is pointed out.

Integrability and singularity structure of predator‐prey system

The ‘‘extended’’ ARS (Ablowitz, Ramani, and Segur) algorithm is introduced to characterize a dynamical system as Painlevé or otherwise; to that end, it is required that the formal series—the Laurent series, logarithmic, algebraic psi series about a movable singularity—are shown to converge in the deleted neighborhood of the singularity. The determinations thus obtained are compared with those following from the α method of Painlevé. An attempt is made to relate the structure of solutions about a movable singularity with that of first integrals (when they exist). All these ideas are illustrated by a comprehensive analysis of the general two‐dimensional predator‐prey system.

Kaon B parameter with Wilson fermions

We calculate the kaon B parameter in quenched lattice QCD at beta=6.0 using Wilson fermions at kappa=0.154 and 0.155. We use two kinds of nonlocal (''smeared'') sources for quark propagators to calculate the matrix elements between states of definite momentum. The use of smeared sources yields results with much smaller errors than obtained in previous calculations with Wilson fermions. By combining results for p=(0,0,0) and p=(0,0,1), we show that one can carry out the noperturbative subtraction necessary to remove the dominant lattice artifacts induced by the chiral-symmetry-breaking term in the Wilson action. Our final results are in good agreement with those obtained using staggered fermions. We also present results for B parameters of the DELTAI = 3/2 part of the electromagnetic penguin operators, and preliminary results for B(K) in the presence of two flavors of dynamical quarks.

The shear dynamo problem for small magnetic Reynolds numbers

We study large-scale kinematic dynamo action due to turbulence in the presence of a linear shear flow in the low-conductivity limit. Our treatment is non-perturbative in the shear strength and makes systematic use of both the shearing coordinate transformation and the Galilean invariance of the linear shear flow. The velocity fluctuations are assumed to have low magnetic Reynolds number (Re-m), but could have arbitrary fluid Reynolds number. The equation for the magnetic fluctuations is expanded perturbatively in the small quantity, Re-m. Our principal results are as follows: (i) the magnetic fluctuations are determined to the lowest order in Rem by explicit calculation of the resistive Green's function for the linear shear flow; (ii) the mean electromotive force is then calculated and an integro-differential equation is derived for the time evolution of the mean magnetic field. In this equation, velocity fluctuations contribute to two different kinds of terms, the 'C' and 'D' terms, respectively, in which first and second spatial derivatives of the mean magnetic field, respectively, appear inside the space-time integrals; (iii) the contribution of the D term is such that its contribution to the time evolution of the cross-shear components of the mean field does not depend on any other components except itself. Therefore, to the lowest order in Re-m, but to all orders in the shear strength, the D term cannot give rise to a shear-current-assisted dynamo effect; (iv) casting the integro-differential equation in Fourier space, we show that the normal modes of the theory are a set of shearing waves, labelled by their sheared wavevectors; (v) the integral kernels are expressed in terms of the velocity-spectrum tensor, which is the fundamental dynamical quantity that needs to be specified to complete the integro-differential equation description of the time evolution of the mean magnetic field; (vi) the C term couples different components of the mean magnetic field, so they can, in principle, give rise to a shear-current-type effect. We discuss the application to a slowly varying magnetic field, where it can be shown that forced non-helical velocity dynamics at low fluid Reynolds number does not result in a shear-current-assisted dynamo effect.

Relationship Between The Impedance Matrix And The Transfer Matrix With Specific Reference To Symmetrical, Reciprocal And Conservative Systems

Impedance matrix and transfer matrix methods are often used in the analysis of linear dynamical systems. In this paper, general relationships between these matrices are derived. The properties of the impedance matrix and the transfer matrix of symmetrical systems, reciprocal systems and conservative systems are investigated. In the process, the following observations are made: (a) symmetrical systems are not a subset of reciprocal systems, as is often misunderstood; (b) the cascading of reciprocal systems again results in a reciprocal system, whereas cascading of symmetrical systems does not necessarily result in a symmetrical system; (c) the determinant of the transfer matrix, being ±1, is a property of both symmetrical systems and reciprocal systems, but this condition, however, is not sufficient to establish either the reciprocity or the symmetry of the system; (d) the impedance matrix of a conservative system is skew-Hermitian.

Sorbate properties and cage-to-cage diffusion of argon in NaCaA: a molecular dynamics study

Detailed molecular dynamics simulations of argon in zeolite NaCaA are reported. Thermodynamic, structural, and dynamical properties of the sorbate as a function of temperature have been obtained. The properties calculated include various site-site radial distribution functions, different energy distribution functions, selfdiffusion coefficients, the power spectra, and properties relating to cage-to-cage diffusion. The results suggest that sorbate is delocalized above 300 K. Both modes of cage-to-cage diffusion-the surface-mediated and centralized diffusion-are associated with negative barrier heights. Surprisingly, rate of cage-to-cage diffusion is associated with negative and positive activation energies below and above 500 K. The observed differences in the behavior of the rate of cage-to-cage diffusion between Xe-NaY and Ar-NaCaA systems and the nature of the potential energy surface are discussed. Presence of sorbatezeolite interactions results in significant enhancement in the rate of cage-to-cage diffusion and rate of cage visits. It is shown that properties dependent on the long-time behavior such as the diffusion coefficient and the rate of cages visited exhibit the expected Arrhenius dependence on temperature.

Dynamic coupling between the LID and NMP domain motions in the catalytic conversion of ATP and AMP to ADP by adenylate kinase

The catalytic conversion of adenosine triphosphate (ATP) and adenosine monophosphate (AMP) to adenosine diphosphate (ADP) by adenylate kinase (ADK) involves large amplitude, ligand induced domain motions, involving the opening and the closing of ATP binding domain (LID) and AMP binding domain (NMP) domains, during the repeated catalytic cycle. We discover and analyze an interesting dynamical coupling between the motion of the two domains during the opening, using large scale atomistic molecular dynamics trajectory analysis, covariance analysis, and multidimensional free energy calculations with explicit water. Initially, the LID domain must open by a certain amount before the NMP domain can begin to open. Dynamical correlation map shows interesting cross-peak between LID and NMP domain which suggests the presence of correlated motion between them. This is also reflected in our calculated two-dimensional free energy surface contour diagram which has an interesting elliptic shape, revealing a strong correlation between the opening of the LID domain and that of the NMP domain. Our free energy surface of the LID domain motion is rugged due to interaction with water and the signature of ruggedness is evident in the observed root mean square deviation variation and its fluctuation time correlation functions. We develop a correlated dynamical disorder-type theoretical model to explain the observed dynamic coupling between the motion of the two domains in ADK. Our model correctly reproduces several features of the cross-correlation observed in simulations. (C) 2011 American Institute of Physics. doi:10.1063/1.3516588]

Friction-formed liquid droplets

The formation of nanoscale liquid droplets by friction of a solid is observed in real-time. This is achieved using a newly developed in situ transmission electron microscope (TEM) triboprobe capable of applying multiple reciprocating wear cycles to a nanoscale surface. Dynamical imaging of the nanoscale cyclic rubbing of a focused-ion-beam (FIB) processed Al alloy by diamond shows that the generation of nanoscale wear particles is followed by a phase separation to form liquid Ga nanodroplets and liquid bridges. The transformation of a two-body system to a four-body solid-liquid system within the reciprocating wear track significantly alters the local dynamical friction and wear processes. Moving liquid bridges are observed in situ to play a key role at the sliding nanocontact, interacting strongly with the highly mobile nanoparticle debris. In situ imaging demonstrates that both static and moving liquid droplets exhibit asymmetric menisci due to nanoscale surface roughness. Nanodroplet kinetics are furthermore dependent on local frictional temperature, with solid-like surface nanofilaments forming on cooling. TEM nanotribology opens up new avenues for the real-time quantification of cyclic friction, wear and dynamic solid-liquid nanomechanics, which will have widespread applications in many areas of nanoscience and nanotechnology.

Analysis of Hydrogen Bonding and Stability of Protein Secondary Structures in Molecular Dynamics Simulation

Molecular Dynamics (MD) simulations provide an atomic level account of the molecular motions and have proven to be immensely useful in the investigation of the dynamical structure of proteins. Once an MD trajectory is obtained, specific interactions at the molecular level can be directly studied by setting up appropriate combinations of distance and angle monitors. However, if a study of the dynamical behavior of secondary structures in proteins becomes important, this approach can become unwieldy. We present herein a method to study the dynamical stability of secondary structures in proteins, based on a relatively simple analysis of backbone hydrogen bonds. The method was developed for studying the thermal unfolding of beta-lactamases, but can be extended to other systems and adapted to study relevant properties.

Correlations, quantum entanglement and interference in nanoscopic systems

Several of the most interesting quantum effects can or could be observed in nanoscopic systems. For example, the effect of strong correlations between electrons and of quantum interference can be measured in transport experiments through quantum dots, wires, individual molecules and rings formed by large molecules or arrays of quantum dots. In addition, quantum coherence and entanglement can be clearly observed in quantum corrals. In this paper we present calculations of transport properties through Aharonov-Bohm strongly correlated rings where the characteristic phenomenon of charge-spin separation is clearly observed. Additionally quantum interference effects show up in transport through pi-conjugated annulene molecules producing important effects on the conductance for different source-drain configurations, leading to the possibility of an interesting switching effect. Finally, elliptic quantum corrals offer an ideal system to study quantum entanglement due to their focalizing properties. Because of an enhanced interaction between impurities localized at the foci, these systems also show interesting quantum dynamical behaviour and offer a challenging scenario for quantum information experiments.

Shear alignment of a disordered lamellar mesophase

The shear alignment of an initially disordered lamellar phase is examined using lattice Boltzmann simulations of a mesoscopic model based on a free-energy functional for the concentration modulation. For a small shear cell of width 8 lambda, the qualitative features of the alignment process are strongly dependent on the Schmidt number Sc = nu/D (ratio of kinematic viscosity and mass diffusion coefficient). Here, lambda is the wavelength of the concentration modulation. At low Schmidt number, it is found that there is a significant initial increase in the viscosity, coinciding with the alignment of layers along the extensional axis, followed by a decrease at long times due to the alignment along the flow direction. At high Schmidt number, alignment takes place due to the breakage and reformation of layers because diffusion is slow compared to shear deformation; this results in faster alignment. The system size has a strong effect on the alignment process; perfect alignment takes place for a small systems of width 8 lambda and 16 lambda, while a larger system of width 32 lambda does not align completely even at long times. In the larger system, there appears to be a dynamical steady state in which the layers are not perfectly aligned-where there is a balance between the annealing of defects due to shear and the creation due to an instability of the aligned lamellar phase under shear. We observe two types of defect creation mechanisms: the buckling instability under dilation, which was reported earlier, as well as a second mechanism due to layer compression.

Xenon in sodium Y zeolite. 2. Arrhenius relation, mechanism, and barrier height distribution for cage-to-cage diffusion

Various geometrical and energetic distribution functions and other properties connected with the cage-to-cage diffusion of xenon in sodium Y zeolite have been obtained from long molecular dynamics calculations. Analysis of diffusion pathways reveals two interesting mechanisms-surface-mediated and centralized modes for cage-to-cage diffusion. The surface-mediated mode of diffusion exhibits a small positive barrier, while the centralized diffusion exhibits a negative barrier for the sorbate to diffuse across the 12-ring window. In both modes, however, the sorbate has to be activated from the adsorption site to enable it to gain mobility. The centralized diffusion additionally requires the sorbate to be free of the influence of the surface of the cage as well. The overall rate for cage-to-cage diffusion shows an Arrhenius temperature dependence with E(a) = 3 kJ/mol. It is found that the decay in the dynamical correction factor occurs on a time scale comparable to the cage residence time. The distributions of barrier heights have been calculated. Functions reflecting the distribution of the sorbate-zeolite interaction at the window and the variations of the distance between the sorbate and the centers of the parent and daughter cages are presented.