EPR spectrum via entangled states for an Exchange-Coupled Dimer of Single-Molecule Magnets

Multi-high-frequency electron paramagnetic resonance(EPR) spectrum for a supermolecular dimer $[ Mn_4]_2$ of single-molecule magnets recently reported [S. Hill, R. S. Edwards, N. Aliaga-Alcalde and G. Christou(HEAC), Science 302, 1015 (2003)] is studied in terms of the perturbation method in which the high-order corrections to the level splittings of degenerate states are included. It is shown that the corresponding eigenvectors are composed of entangled states of two molecules. The EPR-peak positions are calculated in terms of the eigenstates at various frequencies. From the best fit of theoretical level splittings with the measured values we obtain the anisotropy constant and exchange coupling which are in agreement with the corresponding values of experimental observation. Our study confirms the prediction of HEAC that the two $Mn_4$ units within the dimer are coupled quantum mechanically by the antiferromagnetic exchange interaction and the supermolecular dimer behaviors in analogy with artificially fabricated quantum dots.Comment: 16 pages,2 figures, 2 table

Work Function of Single-wall Silicon Carbide Nanotube

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.Comment: 3 pages, 3 figure

Optimal Charging of Electric Vehicles in Smart Grid: Characterization and Valley-Filling Algorithms

Electric vehicles (EVs) offer an attractive long-term solution to reduce the dependence on fossil fuel and greenhouse gas emission. However, a fleet of EVs with different EV battery charging rate constraints, that is distributed across a smart power grid network requires a coordinated charging schedule to minimize the power generation and EV charging costs. In this paper, we study a joint optimal power flow (OPF) and EV charging problem that augments the OPF problem with charging EVs over time. While the OPF problem is generally nonconvex and nonsmooth, it is shown recently that the OPF problem can be solved optimally for most practical power networks using its convex dual problem. Building on this zero duality gap result, we study a nested optimization approach to decompose the joint OPF and EV charging problem. We characterize the optimal offline EV charging schedule to be a valley-filling profile, which allows us to develop an optimal offline algorithm with computational complexity that is significantly lower than centralized interior point solvers. Furthermore, we propose a decentralized online algorithm that dynamically tracks the valley-filling profile. Our algorithms are evaluated on the IEEE 14 bus system, and the simulations show that the online algorithm performs almost near optimality ($<1$ relative difference from the offline optimal solution) under different settings.Comment: This paper is temporarily withdrawn in preparation for journal submissio

Application of symbolic computations to the constitutive modeling of structural materials

In applications involving elevated temperatures, the derivation of mathematical expressions (constitutive equations) describing the material behavior can be quite time consuming, involved and error-prone. Therefore intelligent application of symbolic systems to faciliate this tedious process can be of significant benefit. Presented here is a problem oriented, self contained symbolic expert system, named SDICE, which is capable of efficiently deriving potential based constitutive models in analytical form. This package, running under DOE MACSYMA, has the following features: (1) potential differentiation (chain rule), (2) tensor computations (utilizing index notation) including both algebraic and calculus; (3) efficient solution of sparse systems of equations; (4) automatic expression substitution and simplification; (5) back substitution of invariant and tensorial relations; (6) the ability to form the Jacobian and Hessian matrix; and (7) a relational data base. Limited aspects of invariant theory were also incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet pre-defined order and simplify expressions so as to limit expression growth. Results are displayed, when applicable, utilizing index notation. SDICE was designed to aid and complement the human constitutive model developer. A number of examples are utilized to illustrate the various features contained within SDICE. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories

Computer simulation of the mathematical modeling involved in constitutive equation development: Via symbolic computations

Development of new material models for describing the high temperature constitutive behavior of real materials represents an important area of research in engineering disciplines. Derivation of mathematical expressions (constitutive equations) which describe this high temperature material behavior can be quite time consuming, involved and error prone; thus intelligent application of symbolic systems to facilitate this tedious process can be of significant benefit. A computerized procedure (SDICE) capable of efficiently deriving potential based constitutive models, in analytical form is presented. This package, running under MACSYMA, has the following features: partial differentiation, tensor computations, automatic grouping and labeling of common factors, expression substitution and simplification, back substitution of invariant and tensorial relations and a relational data base. Also limited aspects of invariant theory were incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). Finally not only calculation of flow and/or evolutionary laws were accomplished but also the determination of history independent nonphysical coefficients in terms of physically measurable parameters, e.g., Young's modulus, was achieved. The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet predefined order and simplify expressions so as to limit expression growth. Results are displayed when applicable utilizing index notation

Calculation of stress intensity factors in an isotropic multicracked plate. Part 1: Theoretical development

An essential part of describing the damage state and predicting the damage growth in a multicracked plate is the accurate calculation of stress intensity factors (SIF's). Here, a methodology and rigorous solution formulation for SIF's of a multicracked plate, with fully interacting cracks, subjected to a far-field arbitrary stress state is presented. The fundamental perturbation problem is derived, and the steps needed to formulate the system of singular integral equations whose solution gives rise to the evaluation of the SIF's are identified. This analytical derivation and numerical solution are obtained by using intelligent application of symbolic computations and automatic FORTRAN generation capabilities (described in the second part of this paper). As a result, a symbolic/FORTRAN package, named SYMFRAC, that is capable of providing accurate SIF's at each crack tip was developed and validated

Optical properties of MgCNi3MgCNi_3 in the normal state

We present the optical reflectance and conductivity spectra for non-oxide antiperovskite superconductor $MgCNi_{3}$ at different temperatures. The reflectance drops gradually over a large energy scale up to 33,000 cm$^{-1}$, with the presence of several wiggles. The reflectance has slight temperature dependence at low frequency but becomes temperature independent at high frequency. The optical conductivity shows a Drude response at low frequencies and four broad absorption features in the frequency range from 600 $cm^{-1}$ to 33,000 $cm^{-1}$. We illustrate that those features can be well understood from the intra- and interband transitions between different components of Ni 3d bands which are hybridized with C 2p bands. There is a good agreement between our experimental data and the first-principle band structure calculations.Comment: 4 pages, to be published in Phys. Rev.