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Nonmetal Ordering In Tic1-Xnx: Ground-State Structure And The Effects Of Finite Temperature, Gus L. W. Hart, Brian Kolb Dec 2005

Nonmetal Ordering In Tic1-Xnx: Ground-State Structure And The Effects Of Finite Temperature, Gus L. W. Hart, Brian Kolb

Faculty Publications

The TiC1-xNx system has long been prized in industry because of its desirable thermodynamic and hardness characteristics. Previous studies have not produced comprehensive results describing the ordering tendencies of TiC1-xNx at any temperature. We apply the mixed-basis cluster expansion and Monte Carlo methods to the problem and find a fascinating array of ground-state structures occurring at precise nitrogen-concentration intervals of ∆x=1/16 and related to each other by simple (201) quasisuperlattice motifs. Thermodynamic Monte Carlo results indicate that the critical ordering temperatures at all concentrations are well below room temperature. short-range ordering develops at T ≈ 800 K and exhibits the …

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Laser-Controlled Local Magnetic Field With Semiconductor Quantum Rings, Yuriy V. Pershin Dr, Carlo Piermarocchi Dec 2005

Laser-Controlled Local Magnetic Field With Semiconductor Quantum Rings, Yuriy V. Pershin Dr, Carlo Piermarocchi

Faculty Publications

We analyze theoretically the dynamics of N electrons localized in a narrow semiconductor quantum ring under a train of phase-locked infrared laser pulses. The pulse sequence is designed to control the total angular momentum of the electrons. The quantum ring can be put in states characterized by strong currents. The local magnetic field created by these currents can be used for a selective quantum control of single spins in semiconductor systems. The current generation in quantum rings with finite width is also studied.

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Spin-Photovoltaic Effect In Quantum Wires Due To Intersubband Transitions, Arkady Fedorov, Yuriy V. Pershin Dr, Carlo Piermarocchi Dec 2005

Spin-Photovoltaic Effect In Quantum Wires Due To Intersubband Transitions, Arkady Fedorov, Yuriy V. Pershin Dr, Carlo Piermarocchi

Faculty Publications

We consider the current induced in a quantum wire by external electromagnetic radiation. The photocurrent is caused by the interplay of spin-orbit interaction (Rashba and Dresselhaus terms) and an external in-plane magnetic field. We calculate this current using a Wigner functions approach, taking into account radiation-induced transitions between transverse subbands. The magnitude and the direction of the current depends on the Dresselhaus and Rashba constants, strength of magnetic field, radiation frequency, and intensity. The current can be controlled by changing some of these parameters.

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Thermodynamic Consistency Of The Dynamical Mean-Field Theory Of The Double-Exchange Model, Randy S. Fishman, Juana Moreno, Thomas Maier, Mark Jarrell Dec 2005

Thermodynamic Consistency Of The Dynamical Mean-Field Theory Of The Double-Exchange Model, Randy S. Fishman, Juana Moreno, Thomas Maier, Mark Jarrell

Faculty Publications

We find that standard diagrammatic perturbation theory does not exist for the dynamical mean-field theory of the double-exchange model because the vertex function cannot be expanded in terms of the bare vertex function and the full Green's function G (i νl) αα. Nevertheless, a functional Φ satisfying the condition δΦ δG (i νn) αα =Σ (i νn) αα can be constructed because the curl of the self-energy with respect to the Green's function vanishes: δΣ (i νn) αα δG (i νl) ββ -δΣ (i νl) ββ δG (i νn) αα =0. The connection between the functional Φ and the free …

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Ultracold Neutral Plasma Expansion In Two Dimensions, E. A. Cummings, J. E. Daily, Dallin S. Durfee, Scott D. Bergeson Dec 2005

Ultracold Neutral Plasma Expansion In Two Dimensions, E. A. Cummings, J. E. Daily, Dallin S. Durfee, Scott D. Bergeson

Faculty Publications

An isothermal model of ultracold neutral plasma expansion is extended to systems without spherical symmetry. It is used to interpret new fluorescence measurements on ultracold neutral calcium plasmas. For a self-similar expansion, the fluid equations are solved both analytically and numerically. The density and velocity solutions are used to predict fluorescence signals induced by a laser beam weakly focused into the plasma. Despite the simplicity of the model, predicted fluorescence signals reproduce major features of the experimental data

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Transport Rate-Based Model For Overland Flow And Solute Transport: Parameter Estimation And Process Simulation, Zhi Qiang Deng, João L.M.P. De Lima, Vijay P. Singh Dec 2005

Transport Rate-Based Model For Overland Flow And Solute Transport: Parameter Estimation And Process Simulation, Zhi Qiang Deng, João L.M.P. De Lima, Vijay P. Singh

Faculty Publications

A one-dimensional mathematical model, termed a transport rate-based model, is developed for solute transport over infiltrating soil slopes under constant rainfall and declining sources. The model is comprised of (1) the kinematic-wave equation for overland flow, (2) a transport rate-based advection equation for overland solute transport, (3) a moment-based method for estimation of the parameters involved in the flow and solute transport equations, and (4) a semi-Lagrangian algorithm for numerical solution of the solute transport equation. Data from a single soil flume experiment under constant rainfall established the proof-of-concept for this new model. Sodium chloride was applied to the soil …

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On Pancyclic Representable Matroids, Brian Beavers, James Oxley Dec 2005

On Pancyclic Representable Matroids, Brian Beavers, James Oxley

Faculty Publications

Bondy proved that an n-vertex simple Hamiltonian graph with at least n2/4 edges has cycles of every length unless it is isomorphic to Kn/2,n/2. This paper considers finding circuits of every size in GF(q)-representable matroids with large numbers of elements. A consequence of the main result is that a rank-r simple binary matroid with at least 2r-1 elements either has circuits of all sizes or is isomorphic to AG(r-1,2). © 2005 Elsevier B.V. All rights reserved.

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Loss Aware Rate Allocations In H.263 Coded Video Transmissions, Xiao Su, Benjamin Wah Dec 2005

Loss Aware Rate Allocations In H.263 Coded Video Transmissions, Xiao Su, Benjamin Wah

Faculty Publications

For packet video, information loss and bandwidth limitation are two factors that affect video playback quality. Traditional rate allocation approaches have focused on optimizing video quality under bandwidth constraint alone. However, in the best-effort Internet, packets carrying video data are susceptible to losses, which need to be reconstructed at the receiver side. In this paper, we propose loss aware rate allocations in both group-of-block (GOB) level and macroblock level, given that certain packets are lost during transmissions and reconstructed using simple interpolation methods at the receiver side. Experimental results show that our proposed algorithms can produce videos of higher quality …

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Remarks On Monotone Control Systems With Multi-Valued Input-State Characteristics, Patrick De Leenheer, Michael Malisoff Dec 2005

Remarks On Monotone Control Systems With Multi-Valued Input-State Characteristics, Patrick De Leenheer, Michael Malisoff

Faculty Publications

We announce a new global small-gain theorem for feedback interconnections of monotone input-output systems with multi-valued input-state characteristics. This extends a small-gain theorem of Angeli and Sontag for monotone systems with singleton-valued characteristics. The proof of our theorem is based on Thieme's convergence theory for asymptotically autonomous systems. We also provide an illustrative example. © 2005 IEEE.

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Avian Hosts For West Nile Virus In St. Tammany Parish, Louisiana, 2002, Nicholas Komar, Nicholas A. Panella, Stanley A. Langevin, Aaron C. Brault, Manuel Amador, Eric Edwards, Jennifer C. Owen Dec 2005

Avian Hosts For West Nile Virus In St. Tammany Parish, Louisiana, 2002, Nicholas Komar, Nicholas A. Panella, Stanley A. Langevin, Aaron C. Brault, Manuel Amador, Eric Edwards, Jennifer C. Owen

Faculty Publications

West Nile virus (WNV) infections in free-ranging birds were studied in Slidell, St. Tammany Parish, Louisiana, after a human encephalitis outbreak peaked there in July 2002. Seroprevalence in resident, free-ranging wild birds in one suburban site was 25% and 24% in August and October, respectively, indicating that most transmission had ceased by early August. Mortality rates, seroprevalence rates, host competence, and crude population estimates were used in mathematical models to predict actual infection rates, population impacts, and importance as amplifying hosts for several common passerine birds. Northern cardinal (Cardinalis cardinalis) and house sparrow (Passer domesticus) were the principal amplifying hosts, …

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More Than Fun And Games: Reconsidering The Virtues Of Strategic Management Simulations, Ken E. Zantow, Dave S. Knowlton, David C. Sharp Dec 2005

More Than Fun And Games: Reconsidering The Virtues Of Strategic Management Simulations, Ken E. Zantow, Dave S. Knowlton, David C. Sharp

Faculty Publications

We look at the relationship between business simulations and the educational theory of generative learning using the framework developed by Wittrock (1974, 1990, 1992). Our findings reveal opportunities for generative learning that occur at all phases of the simulation process. Awareness of these opportunities prepares faculty to get the most from the strategic decision-making simulations. and may assist them in defining the contribution associated with their use. We suggest areas for additional research.

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Search For Lepton-Flavor Violation At Hera, S. Chekanov, M. Derrick, S. Magill, S. Miglioranzi, B. Musgrave, J. Repond, R. Yoshida, Margarita C. K. Mattingly, N. Pavel, A. G. Yagües Molina, P. Antonioli, G. Bari, M. Basile, L. Bellagamba, D. Boscherini, A. Bruni, G. Bruni, G. Cara Romeo, L. Cifarelli, F. Cindolo, A. Contin, M. Corradi, S. De Pasquale, P. Giusti, G. Iacobucci, A. Margotti, A. Montanari, R. Nania, F. Palmonari, A. Pesci, A. Polini Dec 2005

Search For Lepton-Flavor Violation At Hera, S. Chekanov, M. Derrick, S. Magill, S. Miglioranzi, B. Musgrave, J. Repond, R. Yoshida, Margarita C. K. Mattingly, N. Pavel, A. G. Yagües Molina, P. Antonioli, G. Bari, M. Basile, L. Bellagamba, D. Boscherini, A. Bruni, G. Bruni, G. Cara Romeo, L. Cifarelli, F. Cindolo, A. Contin, M. Corradi, S. De Pasquale, P. Giusti, G. Iacobucci, A. Margotti, A. Montanari, R. Nania, F. Palmonari, A. Pesci, A. Polini

Faculty Publications

A search for lepton-flavor-violating interactions ep → μX and ep → τX has been performed with the ZEUS detector using the entire HERA I data sample, corresponding to an integrated luminosity of 130 pb-1. The data were taken at center-of-mass energies, √s, of 300 and 318 GeV. No evidence of lepton-flavor violation was found, and constraints were derived on leptoquarks (LQs) that could mediate such interactions. For LQ masses below √s, limits were set on λeq1 √β ℓq, where λeq1 is the coupling of the LQ to an electron and a first-generation quark q1, and βℓq is the branching ratio …

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Fluorescence Measurements Of Expanding Strongly Coupled Neutral Plasmas, E. A. Cummings, J. E. Daily, Dallin S. Durfee, Scott D. Bergeson Nov 2005

Fluorescence Measurements Of Expanding Strongly Coupled Neutral Plasmas, E. A. Cummings, J. E. Daily, Dallin S. Durfee, Scott D. Bergeson

Faculty Publications

We report new detailed density profile measurements in expanding strongly coupled neutral calcium plasmas. Using laser-induced fluorescence techniques, we determine plasma densities in the range of 10^5 to 10^9 cm^-3 with a time resolution limit as small as 7 ns. Strong coupling in the plasma ions is inferred directly from the fluorescence signals. Evidence for strong coupling at late times is presented, confirming a recent theoretical result.

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Inclusive Jet Cross Sections And Dijet Correlations In D*± Photoproduction At Hera, S. Chekanov, M. Derrick, S. Magill, S. Miglioranzi, B. Musgrave, J. Repond, R. Yoshida, Margarita C. K. Mattingly, N. Pavel, A. G. Yagües Molina, P. Antonioli, G. Bari, M. Basile, L. Bellagamba, D. Boscherini, A. Bruni, G. Bruni, G. Cara Romeo, L. Cifarelli, F. Cindolo, A. Contin, M. Corradi, S. De Pasquale, P. Giusti, G. Iacobucci, A. Margotti, A. Montanari, R. Nania, F. Palmonari, A. Pesci, A. Polini Nov 2005

Inclusive Jet Cross Sections And Dijet Correlations In D*± Photoproduction At Hera, S. Chekanov, M. Derrick, S. Magill, S. Miglioranzi, B. Musgrave, J. Repond, R. Yoshida, Margarita C. K. Mattingly, N. Pavel, A. G. Yagües Molina, P. Antonioli, G. Bari, M. Basile, L. Bellagamba, D. Boscherini, A. Bruni, G. Bruni, G. Cara Romeo, L. Cifarelli, F. Cindolo, A. Contin, M. Corradi, S. De Pasquale, P. Giusti, G. Iacobucci, A. Margotti, A. Montanari, R. Nania, F. Palmonari, A. Pesci, A. Polini

Faculty Publications

Inclusive jet cross sections in photoproduction for events containing a D* meson have been measured with the ZEUS detector at HERA using an integrated luminosity of 78.6 pb-1. The events were required to have a virtuality of the incoming photon, Q2, of less than 1 GeV2, and a photon-proton centre-of-mass energy in the range 130 < Wγp < 280 GeV. The measurements are compared with next-to-leading-order (NLO) QCD calculations. Good agreement is found with the NLO calculations over most of the measured kinematic region. Requiring a second jet in the event allowed a more detailed comparison with QCD calculations. The measured dijet cross sections are also compared to Monte Carlo (MC) models which incorporate leading-order matrix elements followed by parton showers and hadronisation. The NLO QCD predictions are in general agreement with the data although differences have been isolated to regions where contributions from higher orders are expected to be significant. The MC models give a better description than the NLO predictions of the shape of the measured cross sections. © 2005 Elsevier B.V. All rights reserved.

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Recovery Of The Grain Boundary Character Distribution Through Oblique Double-Sectioning, Brent L. Adams, David T. Fullwood, E. R. Homer Nov 2005

Recovery Of The Grain Boundary Character Distribution Through Oblique Double-Sectioning, Brent L. Adams, David T. Fullwood, E. R. Homer

Faculty Publications

This work was supported primarily by the MRSEC program of the National Science Foundation under DMR-0079996. A method for the retrieval of the complete grain boundary character distribution by oblique double-sectioning is proposed. The method, which is similar to the recovery of the orientation distribution from sets of incomplete pole-figures, is efficient and provides many advantages as compared to calibrated serial sectioning. As compared to standard stereological approaches, the new methodology retains the advantage of direct measurement of the grain boundary inclination parameters. Solutions to the fundamental equation of oblique double-sectioning are provided in the Fourier space, and some specifics …

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Photovoltaic Effect In Bent Quantum Wires In The Ballistic Transport Regime, Yuriy V. Pershin Dr, Carlo Piermarocchi Nov 2005

Photovoltaic Effect In Bent Quantum Wires In The Ballistic Transport Regime, Yuriy V. Pershin Dr, Carlo Piermarocchi

Faculty Publications

A scheme for the generation of a photocurrent in bent quantum wires is proposed. We calculate the current using a generalized Landauer-Büttiker approach that takes into account the electromagnetic radiation. For circularly polarized light, it is demonstrated that the curvature in the bent wire induces an asymmetry in the scattering coefficients for left and right moving electrons. This asymmetry results in a current at zero bias voltage. The effect is due to the geometry of the wire which transforms the photon angular momentum into translational motion for the electrons. Possible experimental realizations of this scheme are discussed.

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Host-Parasitoid Spatial Ecology: A Plea For A Landscape-Level Synthesis, James T. Cronin, John D. Reeve Nov 2005

Host-Parasitoid Spatial Ecology: A Plea For A Landscape-Level Synthesis, James T. Cronin, John D. Reeve

Faculty Publications

A growing body of literature points to a large-scale research approach as essential for understanding population and community ecology. Many of our advances regarding the spatial ecology of predators and prey can be attributed to research with insect parasitoids and their hosts. In this review, we focus on the progress that has been made in the study of the movement and population dynamics of hosts and their parasitoids in heterogeneous landscapes, and how this research approach may be beneficial to pest management programs. To date, few studies have quantified prey and predator rates and ranges of dispersal and population dynamics …

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Spontaneous Lorentz Violation And Nonpolynomial Interactions, Brett Altschul, V. Alan Kostelecký Nov 2005

Spontaneous Lorentz Violation And Nonpolynomial Interactions, Brett Altschul, V. Alan Kostelecký

Faculty Publications

Gauge-noninvariant vector field theories with superficially nonrenormalizable nonpolynomial interactions are studied. We show that nontrivial relevant and stable theories have spontaneous Lorentz violation, and we present a large class of asymptotically free theories. The Nambu-Goldstone modes of these theories can be identified with the photon, with potential experimental implications. © 2005 Elsevier B.V. All rights reserved.

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Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz Nov 2005

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz

Faculty Publications

Nonadiabatic effects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets. …

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A Compliant Contact-Aided Revolute Joint, Jessie R. Cannon, Larry L. Howell Nov 2005

A Compliant Contact-Aided Revolute Joint, Jessie R. Cannon, Larry L. Howell

Faculty Publications

This paper presents the compliant contact-aided revolute (CCAR) joint, a planar mechanism capable of performing the functions of a bearing and a spring. The pseudo-rigid-body model is used to predict the behavior of the CCAR joint, and this model is validated through the use of finite element analysis and prototype testing. The CCAR joint is shown to have high maximum rotation and lateral stiffness. A case study is presented, and manufacturing considerations are discussed for the macro, meso, and micro scales.

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Social Utility Functions-Part I: Theory, Wynn C. Stirling Nov 2005

Social Utility Functions-Part I: Theory, Wynn C. Stirling

Faculty Publications

The dominant approaches to utility-based multiagent decision theory rely on the premise of individual rationality-the doctrine that each individual is committed to achieving the best outcome for itself, regardless of the effect doing so has on others. This fundamentally asocial concept is the basis of conventional von Neumann-Morgenstern (vN-M) utilities but is inadequate to characterize truly cooperative artificial systems. Social utility functions differ from conventional vN-M utilities in that they are functions of multiple decision-maker preferences, rather than actions, and thus permit individuals to expand their spheres of interest beyond the self. A logical basis for coherent reasoning in multiagent …

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A Context-Sensitive Structural Heuristic For Guided Search Model Checking, Eric G. Mercer, Neha Rungta Nov 2005

A Context-Sensitive Structural Heuristic For Guided Search Model Checking, Eric G. Mercer, Neha Rungta

Faculty Publications

Software verification using model checking often translates programs into corresponding transition systems that model the program behavior. As software systems continue to grow in complexity and size, exhaustively checking a property on a transition graph becomes difficult. The goal of guided search heuristics in model checking is to find a counterexample to the property being verified as quickly as possible in the transition graph. The FSM distance heuristic builds an interprocedural control flow graph of the program to estimate distance to a possible error state. It ignores calling context and underestimates the true distance to the error.

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Social Utility Functions-Part Ii: Applications, Wynn C. Stirling, Richard L. Frost Nov 2005

Social Utility Functions-Part Ii: Applications, Wynn C. Stirling, Richard L. Frost

Faculty Publications

Social utilities account for agent preferences and, thus, can characterize complex interrelationships, such as cooperation, compromise, negotiation, and altruism, that can exist between agents. Satisficing game theory, which is based on social utilities, offers a framework within which to design sophisticated multiagent systems. Key features of this approach are: a) an N-agent system may be represented by a 2N-dimensional Bayesian network, called a praxeic network; b) the theory accommodates a notion of situational altruism (a willingness to defer to others in a controlled way if so doing would actually benefit others under the condition that others wish to take advantage …

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New Symplectic 4-Manifolds With B+=1, Scott Baldridge Nov 2005

New Symplectic 4-Manifolds With B+=1, Scott Baldridge

Faculty Publications

In 1995 Dusa McDuff and Dietmar Salamon conjectured the existence of symplectic 4-manifolds (X, ω) which satisfy b = 1, K = 0, K · ω > 0, and which fail to be of Lefschetz type. This is equivalent to finding a symplectic, homology T × S manifold with nontorsion canonical class and a cohomology ring which is not isomorphic to the cohomology ring of T × S . They needed such examples to complete a list of possible symplectic 4-manifolds with b = 1. In that same year Tian-Jun Li and Ai-ko Liu, working from a different point of view, …

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Further Remarks On Strict Input-To-State Stable Lyapunov Functions For Time-Varying Systems, Michael Malisoff, Frédéric Mazenc Nov 2005

Further Remarks On Strict Input-To-State Stable Lyapunov Functions For Time-Varying Systems, Michael Malisoff, Frédéric Mazenc

Faculty Publications

We study the stability properties of a class of time-varying non-linear systems. We assume that non-strict input-to-state stable (ISS) Lyapunov functions for our systems are given and posit a mild persistency of excitation condition on our given Lyapunov functions which guarantee the existence of strict ISS Lyapunov functions for our systems. Next, we provide simple direct constructions of explicit strict ISS Lyapunov functions for our systems by applying an integral smoothing method. We illustrate our constructions using a tracking problem for a rotating rigid body. © 2005 Elsevier Ltd. All rights reserved.

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Particular Solutions For Axisymmetric Helmholtz-Type Operators, A.S. Muleshkov, M.A. Golberg, C.S. Chen Nov 2005

Particular Solutions For Axisymmetric Helmholtz-Type Operators, A.S. Muleshkov, M.A. Golberg, C.S. Chen

Faculty Publications

In this paper, we consider the solution of the axisymmetric heat equation with axisymmetric data in an axisymmetric domain in R-3. To solve this problem, we remove the time-dependence by various transform or time-stepping methods. This converts the problem to one of a sequence of modified inhomogeneous Helmholtz equations. Generalizing previous work, we consider solving these equations by boundary-type methods. In order to do this, one needs to subtract off a particular solution, so that one obtains a sequence of modified homogeneous Helmholtz equations. We do this by modifying the usual Dual Reciprocity Method (DRM) and approximating the right-hand sides …

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Asynchronous Ds-Ss Cdma Random Spreading Code Correlation Statistics In The Presence Of Timing Error, David W. Matolak Nov 2005

Asynchronous Ds-Ss Cdma Random Spreading Code Correlation Statistics In The Presence Of Timing Error, David W. Matolak

Faculty Publications

We quantify the effect of timing tracking errors upon 2nd order correlation statistics of random binary spreading codes and, in so doing, fill a gap in the literature. Using a Gaussian model for timing tracking error, new expressions for autocorrelation statistics are derived. For crosscorrelations, we show that a zero mean Gaussian timing error has no effect upon 2nd order crosscorrelation statistics.

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A Compliant Contact-Aided Revolute Joint, Jessie R. Cannon, Larry L. Howell Nov 2005

A Compliant Contact-Aided Revolute Joint, Jessie R. Cannon, Larry L. Howell

Faculty Publications

This paper presents the compliant contact-aided revolute (CCAR) joint, a planar mechanism capable of performing the functions of a bearing and a spring. The pseudo-rigid-body model is used to predict the behavior of the CCAR joint, and this model is validated through the use of finite element analysis and prototype testing. The CCAR joint is shown to have high maximum rotation and lateral stiffness. A case study is presented, and manufacturing considerations are discussed for the macro, meso, and micro scales.

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Terahertz Studies Of The Dielectric Response And Second-Order Phonons In A Gase Crystal, B. L. Yu, F. Zeng, V. Kartazayev, R. R. Alfano, K. C. Mandal Oct 2005

Terahertz Studies Of The Dielectric Response And Second-Order Phonons In A Gase Crystal, B. L. Yu, F. Zeng, V. Kartazayev, R. R. Alfano, K. C. Mandal

Faculty Publications

No abstract provided.

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Using Genetic Algorithms To Map First-Principles Results To Model Hamiltonians: Application To The Generalized Ising Model For Alloys, Gus L. W. Hart, Volker Blum, Michael J. Walorski, Alex Zunger Oct 2005

Using Genetic Algorithms To Map First-Principles Results To Model Hamiltonians: Application To The Generalized Ising Model For Alloys, Gus L. W. Hart, Volker Blum, Michael J. Walorski, Alex Zunger

Faculty Publications

The cluster expansion method provides a standard framework to map first-principles generated energies for a few selected configurations of a binary alloy onto a finite set of pair and many-body interactions between the alloyed elements. These interactions describe the energetics of all possible configurations of the same alloy, which can hence be readily used to identify ground state structures and, through statistical mechanics solutions, find finite-temperature properties. In practice, the biggest challenge is to identify the types of interactions which are most important for a given alloy out of the many possibilities. We describe a genetic algorithm which automates this …

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