Study of translational and rotational mobility and orientational preference of ethane in one-dimensional channels

Structural and dynamical properties of ethane in one-dimensional channels of AlPO4-5 and carbon nanotube have been investigated at dilute concentration with the help of molecular dynamics simulation. Density distributions and orientational structure of ethane have been analyzed. Repulsive interactions seem to play an important role when ethane is located in the narrow part of the AlPO4-5 channel. In AlPO4-5, parallel orientation is predominant over perpendicular orientation except when ethane is located in the broader part of the channel. Unlike in the case of single-file diffusion, our results in carbon nanotube show that at dilute concentrations the mean squared displacement, mu(2)(t) approximate to t(alpha), alpha = 1.8. The autocorrelation function for the z-component of angular velocity of ethane in space-fixed frame of reference shows a pronounced negative correlation. This is attributed to the restriction in the movement of ethane along the x- and y- directions. It is seen that the ratio of reorientational correlation times does not follow the Debye model for confined ethane but it is closer to the predictions of the Debye model for bulk ethane.

Active Vibration Suppression of One-dimensional Nonlinear Structures Using Optimal Dynamic Inversion

A flexible robot arm can be modeled as an Euler-Bernoulli beam which are infinite degrees of freedom (DOF) system. Proper control is needed to track the desired motion of a robotic arm. The infinite number of DOF of beams are reduced to finite number for controller implementation, which brings in error (due to their distributed nature). Therefore, to represent reality better distributed parameter systems (DPS) should be controlled using the systems partial differential equation (PDE) directly. In this paper, we propose to use a recently developed optimal dynamic inversion technique to design a controller to suppress nonlinear vibration of a beam. The method used in this paper determines control forces directly from the PDE model of the system. The formulation has better practical significance, because it leads to a closed form solution of the controller (hence avoids computational issues).

Analysis of a linear one-dimensional active noise control system by means of block diagrams and transfer functions

In arriving at the ideal filter transfer function for an active noise control system in a duct, the effect of the auxiliary sources (generally loudspeakers) on the waves generated by the primary source has invariably been neglected in the existing literature, implying a rigid wall or infinite impedance. The present paper presents a fairly general analysis of a linear one-dimensional noise control system by means of block diagrams and transfer functions. It takes into account the passive as well as active role of a terminal primary source, wall-mounted auxiliary source, open duct radiation impedance, and the effects of mean flow and damping. It is proved that the pressure generated by a source against a load impedance can be looked upon as a sum of two pressure waves, one generated by the source against an anechoic termination and the other by reflecting the rearward wave (incident on the source) off the passive source impedance. Application of this concept is illustrated for both the types of sources. A concise closed-form expression for the ideal filter transfer function is thus derived and discussed. Finally, the dynamics of an adaptive noise control system is discussed briefly, relating its standing-wave variables and transfer functions with those of the progressive-wave model presented here.

A Rare Phenoxido/Acetato/Azido Bridged Trinuclear and an Unprecedented Phenoxido/Azido Bridged One-Dimensional Polynuclear Nickel(II) Complexes: Synthesis, Crystal Structure, and Magnetic Properties with Theoretical Investigations on the Exchange Mechanism

The reaction of a tridentate Schiff base ligand HL (2-(3-dimethylaminopropylimino)-methyl]-phenol) with Ni(II) acetate or perchlorate salts in the presence of azide as coligand has led to two new Ni(II) complexes of formulas Ni3L2(OAc)(2)(mu(1,1)-N-3)(2)(H2O)(2)]center dot 2H(2)O (1) and Ni2L2(mu(1,1)-N-3) (mu(1,3)-N-3)](n)(2). Single crystal X-ray structures show that complex 1 is a linear trinuclear Ni(II) compound containing a mu(2)-phenwddo, an end-on (EO) azido and a syn-syn acetato bridge between the terminal and the central Ni(II) ions. Complex 2 can be viewed as a one-dimensional (1D) chain in which the triply bridged (di-mu(2)-phenoxido and EO azido) dimeric Ni-2 units are linked to each other in a zigzag pattern by a single end-to-end (EE) azido bridge. Variable-temperature magnetic susceptibility studies indicate the presence of moderate ferromagnetic exchange coupling in complex 1 with J value of 16.51(6) cm(-1). The magnetic behavior of 2 can be fitted in an alternating ferro- and antiferromagnetic model J(FM) = +34.2(2.8) cm(-1) and J(AF) = -21.6(1.1) cm(-1)] corresponding to the triple bridged dinuclear core and EE azido bridge respectively. Density functional theory (DFT) calculations were performed to corroborate the magnetic results of 1 and 2. The contributions of the different bridges toward magnetic interactions in both compounds have also been calculated.

Fidelity susceptibility of one-dimensional models with twisted boundary conditions

Recently it has been shown that the fidelity of the ground state of a quantum many-body system can be used todetect its quantum critical points (QCPs). If g denotes the parameter in the Hamiltonian with respect to which the fidelity is computed, we find that for one-dimensional models with large but finite size, the fidelity susceptibility chi(F) can detect a QCP provided that the correlation length exponent satisfies nu < 2. We then show that chi(F) can be used to locate a QCP even if nu >= 2 if we introduce boundary conditions labeled by a twist angle N theta, where N is the system size. If the QCP lies at g = 0, we find that if N is kept constant, chi(F) has a scaling form given by chi(F) similar to theta(-2/nu) f (g/theta(1/nu)) if theta << 2 pi/N. We illustrate this both in a tight-binding model of fermions with a spatially varying chemical potential with amplitude h and period 2q in which nu = q, and in a XY spin-1/2 chain in which nu = 2. Finally we show that when q is very large, the model has two additional QCPs at h = +/- 2 which cannot be detected by studying the energy spectrum but are clearly detected by chi(F). The peak value and width of chi(F) seem to scale as nontrivial powers of q at these QCPs. We argue that these QCPs mark a transition between extended and localized states at the Fermi energy. DOI: 10.1103/PhysRevB.86.245424

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

Integrals of motion for one-dimensional Anderson localized systems

Anderson localization is known to be inevitable in one-dimension for generic disordered models. Since localization leads to Poissonian energy level statistics, we ask if localized systems possess `additional' integrals of motion as well, so as to enhance the analogy with quantum integrable systems. We answer this in the affirmative in the present work. We construct a set of nontrivial integrals of motion for Anderson localized models, in terms of the original creation and annihilation operators. These are found as a power series in the hopping parameter. The recently found Type-1 Hamiltonians, which are known to be quantum integrable in a precise sense, motivate our construction. We note that these models can be viewed as disordered electron models with infinite-range hopping, where a similar series truncates at the linear order. We show that despite the infinite range hopping, all states but one are localized. We also study the conservation laws for the disorder free Aubry-Andre model, where the states are either localized or extended, depending on the strength of a coupling constant. We formulate a specific procedure for averaging over disorder, in order to examine the convergence of the power series. Using this procedure in the Aubry-Andre model, we show that integrals of motion given by our construction are well-defined in localized phase, but not so in the extended phase. Finally, we also obtain the integrals of motion for a model with interactions to lowest order in the interaction.

Phonon properties of one-dimensional nanocrystalline solids

We study phonon properties of one-dimensional nanocrystalline solids that are associated with a model nanostructured sequence. A real-space renormalization-group approach, connected with a series of renormalization-group transformations, is developed to calculate numerically the local phonon Green's function at an arbitrary site, and then the phonon density of states of these kinds of nanocrystalline chains. Some interesting phonon properties of nanocrystalline chains are obtained that are in qualitative agreement with the experimental results for the optical-absorption spectra of nanostructured solids.

I. Quantum mechanics of one-dimensional two-particle models. II. A quantum mechanical treatment of inelastic collisions

Part I

Solutions of Schrödinger’s equation for system of two particles bound in various stationary one-dimensional potential wells and repelling each other with a Coulomb force are obtained by the method of finite differences. The general properties of such systems are worked out in detail for the case of two electrons in an infinite square well. For small well widths (1-10 a.u.) the energy levels lie above those of the noninteresting particle model by as much as a factor of 4, although excitation energies are only half again as great. The analytical form of the solutions is obtained and it is shown that every eigenstate is doubly degenerate due to the “pathological” nature of the one-dimensional Coulomb potential. This degeneracy is verified numerically by the finite-difference method. The properties of the square-well system are compared with those of the free-electron and hard-sphere models; perturbation and variational treatments are also carried out using the hard-sphere Hamiltonian as a zeroth-order approximation. The lowest several finite-difference eigenvalues converge from below with decreasing mesh size to energies below those of the “best” linear variational function consisting of hard-sphere eigenfunctions. The finite-difference solutions in general yield expectation values and matrix elements as accurate as those obtained using the “best” variational function.

The system of two electrons in a parabolic well is also treated by finite differences. In this system it is possible to separate the center-of-mass motion and hence to effect a considerable numerical simplification. It is shown that the pathological one-dimensional Coulomb potential gives rise to doubly degenerate eigenstates for the parabolic well in exactly the same manner as for the infinite square well.

Part II

A general method of treating inelastic collisions quantum mechanically is developed and applied to several one-dimensional models. The formalism is first developed for nonreactive “vibrational” excitations of a bound system by an incident free particle. It is then extended to treat simple exchange reactions of the form A + BC →AB + C. The method consists essentially of finding a set of linearly independent solutions of the Schrödinger equation such that each solution of the set satisfies a distinct, yet arbitrary boundary condition specified in the asymptotic region. These linearly independent solutions are then combined to form a total scattering wavefunction having the correct asymptotic form. The method of finite differences is used to determine the linearly independent functions.

The theory is applied to the impulsive collision of a free particle with a particle bound in (1) an infinite square well and (2) a parabolic well. Calculated transition probabilities agree well with previously obtained values.

Several models for the exchange reaction involving three identical particles are also treated: (1) infinite-square-well potential surface, in which all three particles interact as hard spheres and each two-particle subsystem (i.e. BC and AB) is bound by an attractive infinite-square-well potential; (2) truncated parabolic potential surface, in which the two-particle subsystems are bound by a harmonic oscillator potential which becomes infinite for interparticle separations greater than a certain value; (3) parabolic (untruncated) surface. Although there are no published values with which to compare our reaction probabilities, several independent checks on internal consistency indicate that the results are reliable.

Wave propagation due to sinusoidal excitation in nonlinear one-dimensional soil column

The objective of the author's on-going research is to explore the feasibility of determining reliable in situ curves of shear modulus as a function of strain using the dynamic test. The purpose of this paper is limited to investigating what material stiffness is measured from a dynamic test, focusing on the harmonic excitation test. A one-dimensional discrete model with nonlinear material properties is used for this purpose. When a sinusoidal load is applied, the cross-correlation of signals from different depths estimates a wave velocity close to the one calculated from the secant modulus in the stress-strain loops under steady-state conditions. The variables that contributed to changing the average slope of the stress-strain loop also influence the estimate of the wave velocity from cross-correlation. Copyright ASCE 2007.

Coherence loss and recovery of an electron spin coupled inhomogeneously to a one-dimensional interacting spin bath: An adaptive time-dependent density-matrix renormalization group study

Coherence evolution and echo effect of an electron spin, which is coupled inhomogeneously to an interacting one-dimensional finite spin bath via hyperfine-type interaction, are studied using the adaptive time-dependent density-matrix renormalization group method. It is found that the interplay of the coupling inhomogeneity and the transverse intrabath interactions results in two qualitatively different coherence evolutions, namely, a coherence-preserving evolution characterized by periodic oscillation and a complete decoherence evolution. Correspondingly, the echo effects induced by an electron-spin flip at time tau exhibit stable recoherence pulse sequence for the periodic evolution and a single peak at root 2 tau for the decoherence evolution, respectively. With the diagonal intrabath interaction included, the specific feature of the periodic regime is kept, while the root 2 tau-type echo effect in the decoherence regime is significantly affected. To render the experimental verifications possible, the Hahn echo envelope as a function of tau is calculated, which eliminates the inhomogeneous broadening effect and serves for the identification of the different status of the dynamic coherence evolution, periodic versus decoherence.

OPTICAL-PHONON MODES AND FROHLICH POTENTIAL IN ONE-DIMENSIONAL QUANTUM-WELL WIRES

By extending our microscopic model on optical-phonon modes in quantum wells to one-dimensional (1D) quantum-well wires (QWW), the optical displacements and associated electrostatic potentials of optical-phonon modes in 1D QWW are calculated. The modes can be clearly divided into confined LO bulklike, TO bulklike modes, and extended interfacelike modes provided the bulk phonon dispersion is ignored. The character of each type of mode is illustrated with special attention to the interfacelike modes, which are hybrids of longitudinal- and transverse-optical waves from the corresponding bulk materials. Based on the numerical results, approximate analytical formulas for bulklike modes are presented. As in 2D wells, both the optical displacements and Frohlich potentials for the bulklike modes vanish at the interfaces. The finite dispersion of bulk phonons has a more pronounced effect on the 1D phonon modes because interfacelike modes show mixed characteristics of 2D interface and bulklike modes.

Solitary magnon excitations in a one-dimensional antiferromagnet with Dzyaloshinsky-Moriya interactions

We investigate solitary excitations in a model of a one-dimensional antiferromagnet including a single-ion anisotropy and a Dzyaloshinsky-Moriya antisymmetric exchange interaction term. We employ the Holstein-Primakoff transformation, the coherent state ansatz and the time variational principle. We obtain two partial differential equations of motion by using the method of multiple scales and applying perturbation theory. By so doing, we show that the motion of the coherent amplitude must satisfy the nonlinear Schrodinger equation. We give the single-soliton solution.

Ergodicity and Mixing Rate of One-Dimensional Cellular Automata

One-and two-dimensional cellular automata which are known to be fault-tolerant are very complex. On the other hand, only very simple cellular automata have actually been proven to lack fault-tolerance, i.e., to be mixing. The latter either have large noise probability ε or belong to the small family of two-state nearest-neighbor monotonic rules which includes local majority voting. For a certain simple automaton L called the soldiers rule, this problem has intrigued researchers for the last two decades since L is clearly more robust than local voting: in the absence of noise, L eliminates any finite island of perturbation from an initial configuration of all 0's or all 1's. The same holds for a 4-state monotonic variant of L, K, called two-line voting. We will prove that the probabilistic cellular automata Kε and Lε asymptotically lose all information about their initial state when subject to small, strongly biased noise. The mixing property trivially implies that the systems are ergodic. The finite-time information-retaining quality of a mixing system can be represented by its relaxation time Relax(⋅), which measures the time before the onset of significant information loss. This is known to grow as (1/ε)^c for noisy local voting. The impressive error-correction ability of L has prompted some researchers to conjecture that Relax(Lε) = 2^(c/ε). We prove the tight bound 2^(c1log^21/ε) ＜ Relax(Lε) ＜ 2^(c2log^21/ε) for a biased error model. The same holds for Kε. Moreover, the lower bound is independent of the bias assumption. The strong bias assumption makes it possible to apply sparsity/renormalization techniques, the main tools of our investigation, used earlier in the opposite context of proving fault-tolerance.