A Generalized Compressible Cavitation Model

A new multi-phase model for low speed gas/liquid mixtures is presented; it does not require ad-hoc closure models for the variation of mixture density with pressure and yields thermodynamically correct acoustic propagation for multi-phase mixtures. The solution procedure has an interface-capturing scheme that incorporates an additional scalar transport equation for the gas void fraction. Cavitation is modeled via a finite rate source term that initiates phase change when liquid pressure drops below its saturation value. The numerical procedure has been implemented within a multi-element unstructured framework CRUNCH that permits the grid to be locally refined in the interface region. The solution technique incorporates a parallel, domain decomposition strategy for efficient 3D computations. Detailed results are presented for sheet cavitation over a cylindrical headform and a NACA 66 hydrofoil

Feedback control of unstable steady states of flow past a flat plate using reduced-order estimators

We present an estimator-based control design procedure for flow control, using reduced-order models of the governing equations, linearized about a possibly unstable steady state. The reduced models are obtained using an approximate balanced truncation method that retains the most controllable and observable modes of the system. The original method is valid only for stable linear systems, and we present an extension to unstable linear systems. The dynamics on the unstable subspace are represented by projecting the original equations onto the global unstable eigenmodes, assumed to be small in number. A snapshot-based algorithm is developed, using approximate balanced truncation, for obtaining a reduced-order model of the dynamics on the stable subspace. The proposed algorithm is used to study feedback control of 2-D flow over a flat plate at a low Reynolds number and at large angles of attack, where the natural flow is vortex shedding, though there also exists an unstable steady state. For control design, we derive reduced-order models valid in the neighborhood of this unstable steady state. The actuation is modeled as a localized body force near the leading edge of the flat plate, and the sensors are two velocity measurements in the near-wake of the plate. A reduced-order Kalman filter is developed based on these models and is shown to accurately reconstruct the flow field from the sensor measurements, and the resulting estimator-based control is shown to stabilize the unstable steady state. For small perturbations of the steady state, the model accurately predicts the response of the full simulation. Furthermore, the resulting controller is even able to suppress the stable periodic vortex shedding, where the nonlinear effects are strong, thus implying a large domain of attraction of the stabilized steady state.Comment: 36 pages, 17 figure

Cumulene Molecular Wire Conductance from First Principles

We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full self-consistent ab initio NEGF-DFT methods under external bias. The conductance of the cumulene wires shows oscillatory behavior depending on the number of carbon atoms (double bonds). Among all conjugated oligomers, we find that cumulene wires with odd number of carbon atoms yield the highest conductance with metallic-like ballistic transport behavior. The reason is the high density of states in broad LUMO levels spanning the Fermi level of the electrodes. The transmission spectrum and the conductance depend only weakly on applied bias, and the IVC is nearly linear over a bias region from +1 to -1 V. Cumulene wires are therefore potential candidates for metallic connections in nanoelectronic applications.Comment: Accepted in Phys. Rev. B; 5 pages and 6 figure

Modeling and optimization of production and distribution of drinking water at VMW

We develop and discuss an operational planning model aiming at minimizing production and distribution costs in large drinking water networks containing buffers with free inflow. Modeling drinking water networks is very challenging due of the presence of complex hydraulic constraints, such as friction losses and pump curves. Non-linear, non-convex constraints result from the relationships between pressure and flow in power terms. Also, binary variables are needed to model the possibility of free inflow or re-injection of water at reservoirs. The resulting model is thus a non-convex Mixed-Integer Non-Linear Program (MINLP). A discrete-time setting is proposed to solve the problem over a finite horizon made of several intervals. A commercial solver, BONMIN, suited for convex MINLP models is used to heuristically solve the problem. We are able to find a good solution for a small part of an existing network operated by the Vlaamse Maatschappij voor Watervoorziening (VMW), a major drinking water company in Flanders

Investigation of hypersonic shock-induced combustion in a hydrogen-air system

A numerical study is conducted to simulate the ballistic range experiments at Mach 5.11 and 6.46. The flow field is found to be unsteady with periodic instabilities originating in the stagnation zone. The unsteadiness of the flow field decreased with increase in the Mach number, thus indicating that it is possible to stabilize such flow fields with a high degree of overdrive. The frequency of periodic instability is determined using Fourier power spectrum and is found to be in good agreement with the experimental data. The physics of the instability is explained by the wave interaction models available in the literature

Dehydrogenation mechanism in catalyst-activated MgH2

A small amount of Nb2O5 catalyst is known to substantially improve the desorption thermodynamics and kinetics of MgH2. Using density functional theory in combination with ab initio molecular dynamics simulation, we provide theoretical understanding of the mechanism of dehydrogenation in Nb doped MgH2. We show that the substitution of Nb at the Mg site followed by the clustering of H around Nb is a likely pathway for hydrogen desorption. We also find that dehydrogenation from the vicinity of Mg vacancies is exothermic. However, the vacancies are not likely to play a significant role in hydrogen desorption due to their high formation energy (3.87eV)

Chiral particle separation by a non-chiral micro-lattice

We conceived a model experiment for a continuous separation strategy of chiral molecules (enantiomers) without the need of any chiral selector structure or derivatization agents: Micro-particles that only differ by their chirality are shown to migrate along different directions when driven by a steady fluid flow through a square lattice of cylindrical posts. In accordance with our numerical predictions, the transport directions of the enantiomers depend very sensitively on the orientation of the lattice relatively to the fluid flow

Magnetoresistance behavior of a ferromagnetic shape memory alloy: Ni_1.75Mn_1.25Ga

A negative-positive-negative switching behavior of magnetoresistance (MR) with temperature is observed in a ferromagnetic shape memory alloy Ni_1.75Mn_1.25Ga. In the austenitic phase between 300 and 120 K, MR is negative due to s-d scattering. Curiously, below 120K MR is positive, while at still lower temperatures in the martensitic phase, MR is negative again. The positive MR cannot be explained by Lorentz contribution and is related to a magnetic transition. Evidence for this is obtained from ab initio density functional theory, a decrease in magnetization and resistivity upturn at 120 K. Theory shows that a ferrimagnetic state with anti-ferromagnetic alignment between the local magnetic moments of the Mn atoms is the energetically favoured ground state. In the martensitic phase, there are two competing factors that govern the MR behavior: a dominant negative trend up to the saturation field due to the decrease of electron scattering at twin and domain boundaries; and a weaker positive trend due to the ferrimagnetic nature of the magnetic state. MR exhibits a hysteresis between heating and cooling that is related to the first order nature of the martensitic phase transition.Comment: 17 pages, 5 figures. Accepted in Phys. Rev.