Efficient simulation of unitary operators by combining two numerical algorithms: An NMR simulation of the mirror-inversion propagator of an XY spin chain

Precise experimental implementation of unitary operators is one of the most important tasks for quantum information processing. Numerical optimization techniques are widely used to find optimized control fields to realize a desired unitary operator. However, finding high-fidelity control pulses to realize an arbitrary unitary operator in larger spin systems is still a difficult task. In this work, we demonstrate that a combination of the GRAPE algorithm, which is a numerical pulse optimization technique, and a unitary operator decomposition algorithm Ajoy et al., Phys. Rev. A 85, 030303 (2012)] can realize unitary operators with high experimental fidelity. This is illustrated by simulating the mirror-inversion propagator of an XY spin chain in a five-spin dipolar coupled nuclear spin system. Further, this simulation has been used to demonstrate the transfer of entangled states from one end of the spin chain to the other end.

Magnetic field induced tailoring of mechanical behavior of fluid filled micro porous carbon nanotube foam

Compressive loading of the carbon nanotube (CNT) has attracted much attention due to its entangled cellular like structure (CNT foam). This report investigates the mechanical behavior of magnetorheological fluid impregnated micro porous CNT foam that has not been realized before at this scale. Compressive behavior of CNT foam is found to greatly depend on the variation in both fluid viscosity as well as magnetic field intensity. Moreover, maximum achieved stress and energy absorption in CNT foam followed a power law behavior with the magnetic field intensity. Magnetic field induced movement of both CNT and iron oxide particles along the field direction is shown to dominate compressive behavior of CNT foam over highly attractive van der Waals forces between individual CNT. Therefore, this study demonstrates a method for tailoring the mechanical behavior of the fluid impregnated CNT foam. (C) 2014 AIP Publishing LLC.

Phase Field Simulation of Equiaxed Microstructure Formation during Semi-solid Processing of A380 Al Alloy

A phase field modelling approach is implemented in the present study towards simulation of microstructure evolution during cooling slope semi solid slurry generation process of A380 Aluminium alloy. First, experiments are performed to evaluate the number of seeds required within the simulation domain to simulate near spherical microstructure formation, occurs during cooling slope processing of the melt. Subsequently, microstructure evolution is studied employing a phase field method. Simulations are performed to understand the effect of cooling rate on the slurry microstructure. Encouraging results are obtained from the simulation studies which are validated by experimental observations. The results obtained from mesoscopic phase field simulations are grain size, grain density, degree of sphericity of the evolving primary Al phase and the amount of solid fraction present within the slurry at different time frames. Effect of grain refinement also has been studied with an aim of improving the slurry microstructure further. Insight into the process has been obtained from the numerical findings, which are found to be useful for process control.

A spectral multiscale method for wave propagation analysis: Atomistic-continuum coupled simulation

In this paper, we present a new multiscale method which is capable of coupling atomistic and continuum domains for high frequency wave propagation analysis. The problem of non-physical wave reflection, which occurs due to the change in system description across the interface between two scales, can be satisfactorily overcome by the proposed method. We propose an efficient spectral domain decomposition of the total fine scale displacement along with a potent macroscale equation in the Laplace domain to eliminate the spurious interfacial reflection. We use Laplace transform based spectral finite element method to model the macroscale, which provides the optimum approximations for required dynamic responses of the outer atoms of the simulated microscale region very accurately. This new method shows excellent agreement between the proposed multiscale model and the full molecular dynamics (MD) results. Numerical experiments of wave propagation in a 1D harmonic lattice, a 1D lattice with Lennard-Jones potential, a 2D square Bravais lattice, and a 2D triangular lattice with microcrack demonstrate the accuracy and the robustness of the method. In addition, under certain conditions, this method can simulate complex dynamics of crystalline solids involving different spatial and/or temporal scales with sufficient accuracy and efficiency. (C) 2014 Elsevier B.V. All rights reserved.

A simulation-based algorithm for optimal pricing policy under demand uncertainty

We propose a simulation-based algorithm for computing the optimal pricing policy for a product under uncertain demand dynamics. We consider a parameterized stochastic differential equation (SDE) model for the uncertain demand dynamics of the product over the planning horizon. In particular, we consider a dynamic model that is an extension of the Bass model. The performance of our algorithm is compared to that of a myopic pricing policy and is shown to give better results. Two significant advantages with our algorithm are as follows: (a) it does not require information on the system model parameters if the SDE system state is known via either a simulation device or real data, and (b) as it works efficiently even for high-dimensional parameters, it uses the efficient smoothed functional gradient estimator.

Nonlinear preconditioning for efficient and accurate interface capturing in simulation of multicomponent compressible flows

Single fluid schemes that rely on an interface function for phase identification in multicomponent compressible flows are widely used to study hydrodynamic flow phenomena in several diverse applications. Simulations based on standard numerical implementation of these schemes suffer from an artificial increase in the width of the interface function owing to the numerical dissipation introduced by an upwind discretization of the governing equations. In addition, monotonicity requirements which ensure that the sharp interface function remains bounded at all times necessitate use of low-order accurate discretization strategies. This results in a significant reduction in accuracy along with a loss of intricate flow features. In this paper we develop a nonlinear transformation based interface capturing method which achieves superior accuracy without compromising the simplicity, computational efficiency and robustness of the original flow solver. A nonlinear map from the signed distance function to the sigmoid type interface function is used to effectively couple a standard single fluid shock and interface capturing scheme with a high-order accurate constrained level set reinitialization method in a way that allows for oscillation-free transport of the sharp material interface. Imposition of a maximum principle, which ensures that the multidimensional preconditioned interface capturing method does not produce new maxima or minima even in the extreme events of interface merger or breakup, allows for an explicit determination of the interface thickness in terms of the grid spacing. A narrow band method is formulated in order to localize computations pertinent to the preconditioned interface capturing method. Numerical tests in one dimension reveal a significant improvement in accuracy and convergence; in stark contrast to the conventional scheme, the proposed method retains its accuracy and convergence characteristics in a shifted reference frame. Results from the test cases in two dimensions show that the nonlinear transformation based interface capturing method outperforms both the conventional method and an interface capturing method without nonlinear transformation in resolving intricate flow features such as sheet jetting in the shock-induced cavity collapse. The ability of the proposed method in accounting for the gravitational and surface tension forces besides compressibility is demonstrated through a model fully three-dimensional problem concerning droplet splash and formation of a crownlike feature. (C) 2014 Elsevier Inc. All rights reserved.

Investigation of selective sensing of a diamine for aldehyde by experimental and simulation studies

An organic molecule-o-phenylene diamine (OPD)-is selected as an aldehyde sensing material. It is studied for selectivity to aldehyde vapours both by experiment and simulation. A chemiresistor based sensor for detection of aldehyde vapours is fabricated. An o-phenylene diamine-carbon black composite is used as the sensing element. The amine groups in the OPD would interact with the carbonyl groups of the aldehydes. The selectivity and cross-sensitivity of the OPD-CB sensor to VOCs aldehyde, ketone and alcohol-are studied. The sensor shows good response to aldehydes compared to other VOCs. The higher response for aldehydes is attributed to the interaction of the carbonyl oxygen of aldehydes with-NH2 groups of OPD. The surface morphology of the sensing element is studied by scanning electron microscopy. The OPD-CB sensor is responsive to 10 ppm of formaldehyde. The interaction of the VOCs with the OPD-CB nanocomposite is investigated by molecular dynamics studies. The interaction energies of the analyte with the OPD-CB nanocomposite were calculated. It is observed that the interaction energies for aldehydes are higher than those for other analytes. Thus the OPD-CB sensor shows selectivity to aldehydes. The simulated radial distribution function is calculated for the O-H pair of analyte and OPD which further supports the finding that the amine groups are involved in the interaction. These results suggest that it is important and easy to identify appropriate sensing materials based on the understanding of analyte interaction properties.

Simulation study of a two-stage adsorber system

The present study simulates a two-stage silica gel + water adsorption desalination (AD) and chiller system. The adsorber system thermally compresses the low pressure steam generated in the evaporator to the condenser pressure in two stages. Unlike a standalone adsorption chiller unit which operates in a closed cycle the present system is an open cycle wherein the condensed desalinated water is not fed back to the evaporator. The mathematical relations formulated in the current study are based on conservation of mass and energy along with isotherm relation and kinetics for RD-type silica gel + water pair. Various constitutive relations for each component namely the evaporator, adsorber and condenser are integrated in the model. The dynamics of heat exchanger are modeled using LMTD method, and LDF model is used to predict the dynamic characteristic of the adsorber bed. The system performance indicators namely, specific cooling capacity (SCC), specific daily water production (SDWP) and coefficient of performance (COP) are used as objective functions to optimize the system. The novelty of the present work is in introduction of inter-stage pressure as a new parameter for optimizing the two-stage operation of AD chiller system. (C) 2014 Elsevier Ltd. All rights reserved.

Stress states in individual Si particles of a cast Al-Si alloy: Micro-Raman analysis and microstructure based modeling

The stress states in Si particles of cast Al-Si based alloys depend on its morphology and the heat treatment given to the alloy. The Si particles fracture less on modification and fracture more in the heat treated condition. An attempt has been made in this work to study the effect of heat treatment and Si modification on the stress states of the particles. Such understanding will be valuable for predicting the ductility of the alloy. The stress states of Si particles are estimated by Raman technique and compared with the microstructure-based FEM simulations. Combination of Electron Back-Scattered Diffraction (EBSD) and frequency shift, polarized micro-Raman technique is applied to determine the stress states in Si particles with (111) orientations. Stress states are measured in the as-received state and under uniaxial compression. The residual stress, the stress in the elastic-plastic regime and the stress which causes fracture of the particles is estimated by Raman technique. FEM study demonstrates that the stress distribution is uniform in modified Si, whereas the unmodified Si shows higher and more complex stress states. The onset of plastic flow is observed at sharp corners of the particles and is followed by localization of strain between particles. Clustering of particles generates more inhomogeneous plastic strain in the matrix. Particle stress estimated by Raman technique is in agreement with FEM calculations. (C) 2014 Elsevier B.V. All rights reserved.

Simultaneous Perturbation Newton Algorithms for Simulation Optimization

We present a new Hessian estimator based on the simultaneous perturbation procedure, that requires three system simulations regardless of the parameter dimension. We then present two Newton-based simulation optimization algorithms that incorporate this Hessian estimator. The two algorithms differ primarily in the manner in which the Hessian estimate is used. Both our algorithms do not compute the inverse Hessian explicitly, thereby saving on computational effort. While our first algorithm directly obtains the product of the inverse Hessian with the gradient of the objective, our second algorithm makes use of the Sherman-Morrison matrix inversion lemma to recursively estimate the inverse Hessian. We provide proofs of convergence for both our algorithms. Next, we consider an interesting application of our algorithms on a problem of road traffic control. Our algorithms are seen to exhibit better performance than two Newton algorithms from a recent prior work.

Probabilistic stress variation studies on composite single lap joint using Monte Carlo simulation

The work presented in this paper involves the stochastic finite element analysis of composite-epoxy adhesive lap joints using Monte Carlo simulation. A set of composite adhesive lap joints were prepared and loaded till failure to obtain their strength. The peel and shear strain in the bond line region at different levels of load were obtained using digital image correlation (DIC). The corresponding stresses were computed assuming a plane strain condition. The finite element model was verified by comparing the numerical and experimental stresses. The stresses exhibited a similar behavior and a good correlation was obtained. Further, the finite element model was used to perform the stochastic analysis using Monte Carlo simulation. The parameters influencing stress distribution were provided as a random input variable and the resulting probabilistic variation of maximum peel and shear stresses were studied. It was found that the adhesive modulus and bond line thickness had significant influence on the maximum stress variation. While the adherend thickness had a major influence, the effect of variation in longitudinal and shear modulus on the stresses was found to be little. (C) 2014 Elsevier Ltd. All rights reserved.

Remotely triggered micro-shock wave responsive drug delivery system for resolving diabetic wound infection and controlling blood sugar levels

A novel, micro-shock wave responsive spermidine and dextran sulfate microparticle was developed. Almost 90% of the drug release was observed when the particles were exposed to micro-shock waves 5 times. Micro-shock waves served two purposes; of releasing the antibiotic from the system and perhaps disrupting the S. aureus biofilm in the skin infection model. A combination of shock waves with ciprofloxacin loaded microparticles could completely cure the S. aureus infection lesion in a diabetic mouse model. As a proof of concept insulin release was triggered using micro-shock waves in diabetic mice to reduce the blood glucose level. Insulin release could be triggered for at least 3 days by exposing subcutaneously injected insulin loaded particles.

A magnetic micro-manipulator for application of three dimensional forces

Magnetic manipulation finds diverse applications in actuation, characterization, and manipulation of micro-and nano-scale samples. This paper presents the design and development of a novel magnetic micro-manipulator for application of three-dimensional forces on a magnetic micro-bead. A simple analytical model is proposed to obtain the forces of interaction between the magnetic micromanipulator and a magnetic micro-bead. Subsequently, guidelines are proposed to perform systematic design and analysis of the micro-manipulator. The designed micro-manipulator is fabricated and evaluated. The manipulator is experimentally demonstrated to possess an electrical bandwidth of about 1 MHz. The ability of the micro-manipulator to apply both in-plane and out-of-plane forces is demonstrated by actuating permanent-magnet micro-beads attached to micro-cantilever beams. The deformations of the micro-cantilevers are also employed to calibrate the dependence of in-plane and out-of-plane forces on the position of the micro-bead relative to the micro-manipulator. The experimentally obtained dependences are found to agree well with theory. (C) 2015 AIP Publishing LLC.

Effect of Micro-Structured Copper as Cathode Material for P3HT-Based Diode

Here, the effect of micro-structured cathode material on the device performance of indium tin oxide/poly(3hexylethiophene)/copper diode (ITO/P3HT/Cu) is investigated. Two different forms of copper namely bulk metal (Cu{B}) and nanoparticle (Cu{N}) were used as top electrode to probe its effect on device performance. Crystallographic structure and nanoscale morphology of top Cu electrodes were characterized using X-ray diffraction and scanning electronmicroscopy. Electrode formed by evaporation of copper nanoparticle showed enhancement in current density. From capacitance based spectroscopy we observed that density of trap states in ITO/P3HT/copper larger size grain (Cu-LG) are one order greater than that in ITO/P3HT/copper smaller size grain (Cu-SG) device.

SIMULATION STUDY OF THE ADSORPTION DYNAMICS OF CYLINDRICAL SILICA GEL PARTICLES

The paper presents a simulation study of loose cylindrically shaped particles packed within a copper plate and aluminum fins. The model presented solves coupled heat and mass transfer equations using the finite volume method based on ANSY S FLUENT medium. Three different arrangements of cylindrical particles are considered. The model is validated with experimental data. It is found that the arrangements which represented monolayer configurations are only marginally better in heat transfer and uptake efficiency than the tri-layer configuration in the presence of fins. However, there is an appreciable difference in the uptake curve between monoand tri-layer configurations in the absence of fins. Finally, it is found that the fin pitch also plays an important role in determining the time constant for the adsorber design.