The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

We propose a general approach for determining the entropy and free energy of complex systems as a function of temperature and pressure. In this method the Fourier transform of the velocity autocorrelation function, obtained from a short (20 ps) molecular dynamics trajectory is used to obtain the vibrational density of states (DoS) which is then used to calculate the thermodynamic properties by applying quantum statistics assuming each mode is a harmonic oscillator. This approach is quite accurate for solids, but leads to significant errors for liquids where the DoS at zero frequency, S(0), remains finite. We show that this problem can be resolved for liquids by using a two phase model consisting of a solid phase for which the DoS goes to zero smoothly at zero frequency, as in a Debye solid; and a gas phase (highly fluidic), described as a gas of hard spheres. The gas phase component has a DoS that decreases monotonically from S(0) and can be characterized with two parameters: S(0) and 3Ng, the total number of gas phase modes [3Ng0 for a solid and 3Ng3(N–1) for temperatures and pressures for which the system is a gas]. To validate this two phase model for the thermodynamics of liquids, we applied it to pure Lennard-Jones systems for a range of reduced temperatures from 0.9 to 1.8 and reduced densities from 0.05 to 1.10. These conditions cover the gas, liquid, crystal, metastable, and unstable states in the phase diagram. Our results compare quite well with accurate Monte Carlo calculations of the phase diagram for classical Lennard-Jones particles throughout the entire phase diagram. Thus the two-phase thermodynamics approach provides an efficient means for extracting thermodynamic properties of liquids (and gases and solids)

Average-cost based robust structural control

A method is presented for the synthesis of robust controllers for linear time invariant structural systems with parameterized uncertainty. The method involves minimizing quantities related to the quadratic cost (H2-norm) averaged over a set of systems described by real parameters such as natural frequencies and modal residues. Bounded average cost is shown to imply stability over the set of systems. Approximations for the exact average are derived and proposed as cost functionals. The properties of these approximate average cost functionals are established. The exact average and approximate average cost functionals are used to derive dynamic controllers which can provide stability robustness. The robustness properties of these controllers are demonstrated in illustrative numerical examples and tested in a simple SISO experiment on the MIT multi-point alignment testbed

Exploring the limits of the self consistent Born approximation for inelastic electronic transport

The non equilibrium Green function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such an assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength $\rm{\alpha}$ chosen as a free parameter. As model devices we consider Au mono-atomic chains and a $\rm{H_2}$ molecule sandwiched between Pt electrodes. In both cases our self-consistent calculations demonstrate a breakdown of the SCBA for large $\rm{\alpha}$ and we identify a weak and strong coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. We attribute these features to the breakdown of the perturbative expansion leading to the SCBA.Comment: 12 pages, 16 figures, 1 Tabl

Unstable Disk Galaxies. I. Modal Properties

I utilize the Petrov-Galerkin formulation and develop a new method for solving the unsteady collisionless Boltzmann equation in both the linear and nonlinear regimes. In the first order approximation, the method reduces to a linear eigenvalue problem which is solved using standard numerical methods. I apply the method to the dynamics of a model stellar disk which is embedded in the field of a soft-centered logarithmic potential. The outcome is the full spectrum of eigenfrequencies and their conjugate normal modes for prescribed azimuthal wavenumbers. The results show that the fundamental bar mode is isolated in the frequency space while spiral modes belong to discrete families that bifurcate from the continuous family of van Kampen modes. The population of spiral modes in the bifurcating family increases by cooling the disk and declines by increasing the fraction of dark to luminous matter. It is shown that the variety of unstable modes is controlled by the shape of the dark matter density profile.Comment: Accepted for publication in The Astrophysical Journa

Unified control/structure design and modeling research

To demonstrate the applicability of the control theory for distributed systems to large flexible space structures, research was focused on a model of a space antenna which consists of a rigid hub, flexible ribs, and a mesh reflecting surface. The space antenna model used is discussed along with the finite element approximation of the distributed model. The basic control problem is to design an optimal or near-optimal compensator to suppress the linear vibrations and rigid-body displacements of the structure. The application of an infinite dimensional Linear Quadratic Gaussian (LQG) control theory to flexible structure is discussed. Two basic approaches for robustness enhancement were investigated: loop transfer recovery and sensitivity optimization. A third approach synthesized from elements of these two basic approaches is currently under development. The control driven finite element approximation of flexible structures is discussed. Three sets of finite element basic vectors for computing functional control gains are compared. The possibility of constructing a finite element scheme to approximate the infinite dimensional Hamiltonian system directly, instead of indirectly is discussed

Stochastic Satbility and Performance Robustness of Linear Multivariable Systems

Stochastic robustness, a simple technique used to estimate the robustness of linear, time invariant systems, is applied to a single-link robot arm control system. Concepts behind stochastic stability robustness are extended to systems with estimators and to stochastic performance robustness. Stochastic performance robustness measures based on classical design specifications are introduced, and the relationship between stochastic robustness measures and control system design parameters are discussed. The application of stochastic performance robustness, and the relationship between performance objectives and design parameters are demonstrated by means of example. The results prove stochastic robustness to be a good overall robustness analysis method that can relate robustness characteristics to control system design parameters

Optimal control of ankle joint moment: Toward unsupported standing in paraplegia

This paper considers part of the problem of how to provide unsupported standing for paraplegics by feedback control. In this work our overall objective is to stabilize the subject by stimulation only of his ankle joints while the other joints are braced, Here, we investigate the problem of ankle joint moment control. The ankle plantarflexion muscles are first identified with pseudorandom binary sequence (PRBS) signals, periodic sinusoidal signals, and twitches. The muscle is modeled in Hammerstein form as a static recruitment nonlinearity followed by a linear transfer function. A linear-quadratic-Gaussian (LQG)-optimal controller design procedure for ankle joint moment was proposed based on the polynomial equation formulation, The approach was verified by experiments in the special Wobbler apparatus with a neurologically intact subject, and these experimental results are reported. The controller structure is formulated in such a way that there are only two scalar design parameters, each of which has a clear physical interpretation. This facilitates fast controller synthesis and tuning in the laboratory environment. Experimental results show the effects of the controller tuning parameters: the control weighting and the observer response time, which determine closed-loop properties. Using these two parameters the tradeoff between disturbance rejection and measurement noise sensitivity can be straightforwardly balanced while maintaining a desired speed of tracking. The experimentally measured reference tracking, disturbance rejection, and noise sensitivity are good and agree with theoretical expectations

Message passing for vertex covers

Constructing a minimal vertex cover of a graph can be seen as a prototype for a combinatorial optimization problem under hard constraints. In this paper, we develop and analyze message passing techniques, namely warning and survey propagation, which serve as efficient heuristic algorithms for solving these computational hard problems. We show also, how previously obtained results on the typical-case behavior of vertex covers of random graphs can be recovered starting from the message passing equations, and how they can be extended.Comment: 25 pages, 9 figures - version accepted for publication in PR

Shape control of large space structures

A survey has been conducted to determine the types of control strategies which have been proposed for controlling the vibrations in large space structures. From this survey several representative control strategies were singled out for detailed analyses. The application of these strategies to a simplified model of a large space structure has been simulated. These simulations demonstrate the implementation of the control algorithms and provide a basis for a preliminary comparison of their suitability for large space structure control

Control of an Inverted Pendulum (Pendubot)

The aim of this project is to control a double linked inverted pendulum called the "Pendubot". A cascade control scheme has been developed at Laboratoire d'Automatique (EPFL) for this purpose. The structure of the cascade scheme is: Input-output feedback linearization and a linear controller in the inner-loop to assure the control of the fi-angle, the outer loop is responsible for stabilizing the psi-angle. The whole idea is to make the inner loop much faster than the outer so to separate the system and to allow to control the fi and the psi angle separately, This so called timescale separation is necessary for the cascade schemes efficiency. This speed difference between the loops is accomplished by the linear controller. In the outer-loop three different types of controllers will be implemented: a PD-structured controller, a non-linear controller and a Model Predictive controller (MPC)