One-Electron Reduction of 2-Nitrotoluene, Nitrocyclopentane, and 1-Nitrobutane in Room Temperature Ionic Liquids: A Comparative Study of Butler–Volmer and Symmetric Marcus–Hush Theories Using Microdisk Electrodes

The voltammetry for the reduction of 2-nitrotoluene at a gold microdisk electrode is reported in two ionic liquids: trihexyltetradecylphosphonium tris(pentafluoroethyl)trifluorophosphate ([P-14,P-6,P-6,P-6][FAP]) and 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([Emim][NTf2]). The reduction of nitrocyclopentane (NCP) and 1-nitrobutane (BuN) was investigated using voltammetry at a gold microdisk electrode in the ionic liquid [P-14,P-6,P-6,P-6][FAP]. Simulated voltammograms, generated through the use of ButlerVolmer theory and symmetric MarcusHush theory, were compared to experimental data, with both theories parametrizing the data similarly well. An experimental value for the Marcusian parameter, 1 was also determined in all cases. For the reduction of 2-nitrotoluene, this was 0.5 +/- 0.1 eV in both solvents, while for NCP and BuN in [P-14,P-6,P-6,P-6][FAP], it was 2 +/- 0.1 and 5 +/- 0.1 eV, respectively. This is attributed to the localization of charge on the nitro group and the primary nitro alkyls increased interaction with the environment, resulting in a larger reorganization energy.

Application of Asymmetric Marcus-Hush Theory to Voltammetry in Room-Temperature Ionic Liquids

Asymmetric MarcusHush (AMH) theory is applied for the first time in ionic solvents to model the voltammetric reduction of oxygen in 1-butyl-1-methylpyrrolidinium bis-(trifluoromethylsulfonyl)-imide and of 2-nitrotoluene (2-NT), nitrocyclopentane (NCP), and 1-nitro-butane (BuN) in trihexyltetradecylphosphonium tris(pentafluoroethyl)trifluorophosphate on a gold microdisc electrode. An asymmetry parameter, gamma, was estimated for all systems as -0.4 for the reduction of oxygen and -0.05, 0.25, and 0 +/- 0.05 for the reductions of 2-NT, NCP, and BuN, respectively, which suggests equal force constants of reactants and products in the case of 2-NT and BuN and unequal force constants for oxygen and NCP where the force constants of the oxidized species are greater than the reduced species in the case of oxygen and less than the reduced species in the case of NCP. Previously measured values for a, the Butler-Volmer transfer coefficient, reflect this in each case. Where appreciable asymmetry occurs, AMH theory was seen to parametrize the experimental data better than either Butler-Volmer or symmetric Marcus-Hush theory, allowing additionally the extraction of reorganization energy. This is the first study to provide key physical insights into electrochemical systems in room-temperature ionic liquids using AMH theory, allowing elucidation of the reorganization energies and the relative force constants of the reactants and products in each reaction.

An efficient neural network approach for nanoscale FinFET modelling and circuit simulation

The present paper demonstrates the suitability of artificial neural network (ANN) for modelling of a FinFET in nano-circuit simulation. The FinFET used in this work is designed using careful engineering of source-drain extension, which simultaneously improves maximum frequency of oscillation f(max) because of lower gate to drain capacitance, and intrinsic gain A(V0) = g(m)/g(ds), due to lower output conductance g(ds). The framework for the ANN-based FinFET model is a common source equivalent circuit, where the dependence of intrinsic capacitances, resistances and dc drain current I-d on drain-source V-ds and gate-source V-gs is derived by a simple two-layered neural network architecture. All extrinsic components of the FinFET model are treated as bias independent. The model was implemented in a circuit simulator and verified by its ability to generate accurate response to excitations not used during training. The model was used to design a low-noise amplifier. At low power (J(ds) similar to 10 mu A/mu m) improvement was observed in both third-order-intercept IIP3 (similar to 10 dBm) and intrinsic gain A(V0) (similar to 20 dB), compared to a comparable bulk MOSFET with similar effective channel length. This is attributed to higher ratio of first-order to third-order derivative of I-d with respect to gate voltage and lower g(ds), in FinFET compared to bulk MOSFET. Copyright (C) 2009 John Wiley & Sons, Ltd.

Efficient Non-Linear Idealisations of Aircraft Fuselage Panels in Compression

Aircraft fuselages are complex assemblies of thousands of components and as a result simulation models are highly idealised. In the typical design process, a coarse FE model is used to determine loads within the structure. The size of the model and number of load cases necessitates that only linear static behaviour is considered. This paper reports on the development of a modelling approach to increase the accuracy of the global model, accounting for variations in stiffness due to non-linear structural behaviour. The strategy is based on representing a fuselage sub-section with a single non-linear element. Large portions of fuselage structure are represented by connecting these non-linear elements together to form a framework. The non-linear models are very efficient, reducing computational time significantly

Contingent screening for down syndrome is an efficient alternative to non-disclosure sequential screening

Objective To present a first and second trimester Down syndrome screening strategy, whereby second-trimester marker determination is contingent on the first-trimester results. Unlike non-disclosure sequential screening (the Integrated test), which requires all women to have markers in both trimesters, this allows a large proportion of the women to complete screening in the first trimester. Methods Two first-trimester risk cut-offs defined three types of results: positive and referred for early diagnosis; negative with screening complete; and intermediate, needing second-trimester markers. Multivariate Gaussian modelling with Monte Carlo simulation was used to estimate the false-positive rate for a fixed 85% detection rate. The false-positive rate was evaluated for various early detection rates and early test completion rates. Model parameters were taken from the SURUSS trial. Results Completion of screening in the first trimester for 75% of women resulted in a 30% early detection rate and a 55% second trimester detected rate (net 85%) with a false-positive rate only 0.1% above that achievable by the Integrated test. The screen-positive rate was 0.1% in the first trimester and 4.7% for those continuing to be tested in the second trimester. If the early detection rate were to be increased to 45% or the early completion rate were to be increased to 80%, there would be a further 0.1% increase in the false-positive rate. Conclusion Contingent screening can achieve results comparable with the Integrated test but with earlier completion of screening for most women. Both strategies need to be evaluated in large-scale prospective studies particularly in relation to psychological impact and practicability.

Numerical simulation of the charge balance in an EBIT

The electron beam ions traps (EBITs) are widely used to study highly charged ions (HCIs). In an EBIT, a high energy electron beam collides with atoms and ions to generate HCIs in the trap region. It is important to study the physics in the trap. The atomic processes, such as electron impact ionisation (EI), radiative recombination (RR), dielectronic recombination (DR) and charge exchange (CX), occur in the trap and numerical simulation can give some parameters for design, predict the composition and describe charge state evolution in an EBIT [Phys. Rev. A 43 (199 1) 4861]. We are presently developing a new code, which additionally includes a description of the overlaps between the ion clouds of the various charge-states. It has been written so that it can simulate experiments where various machine parameters (e.g. beam energy and current) can vary throughout the simulation and will be able to use cross- sections either based on scaling laws or derived from atomic structure calculations. An object-oriented method is used in developing the new software, which is an efficient way to organize and write code. (C) 2003 Elsevier Science B.V. All rights reserved.

An efficient method of radiation attenuation through aircraft cooling vents

Some critical avionic systems require cooling air via vents on the side of the aircraft, thus creating leakage points for high-intensity electromagnetic radiation. This paper presents a novel application of high-intensity radiated field (HIRF) shielding using a rectangular waveguide array, while maintaining cooling airflow requirements. Signal attenuation versus frequency and depth of the array has been calculated using closed-form equations. The simulation and measurement results are in good agreement with the calculated values. (C) 2004 Wiley Periodicals, Inc.

A hierarchical physical model-based approach to predictive control of a thermal power plant for efficient plant-wide disturbance rejection

Extending the work presented in Prasad et al. (IEEE Proceedings on Control Theory and Applications, 147, 523-37, 2000), this paper reports a hierarchical nonlinear physical model-based control strategy to account for the problems arising due to complex dynamics of drum level and governor valve, and demonstrates its effectiveness in plant-wide disturbance handling. The strategy incorporates a two-level control structure consisting of lower-level conventional PI regulators and a higher-level nonlinear physical model predictive controller (NPMPC) for mainly set-point manoeuvring. The lower-level PI loops help stabilise the unstable drum-boiler dynamics and allow faster governor valve action for power and grid-frequency regulation. The higher-level NPMPC provides an optimal load demand (or set-point) transition by effective handling of plant-wide interactions and system disturbances. The strategy has been tested in a simulation of a 200-MW oil-fired power plant at Ballylumford in Northern Ireland. A novel approach is devized to test the disturbance rejection capability in severe operating conditions. Low frequency disturbances were created by making random changes in radiation heat flow on the boiler-side, while condenser vacuum was fluctuating in a random fashion on the turbine side. In order to simulate high-frequency disturbances, pulse-type load disturbances were made to strike at instants which are not an integral multiple of the NPMPC sampling period. Impressive results have been obtained during both types of system disturbances and extremely high rates of load changes, right across the operating range, These results compared favourably with those from a conventional state-space generalized predictive control (GPC) method designed under similar conditions.

Efficient modeling of novel uniplanar left-handed metamaterials

This paper presents an efficient. modeling technique for the derivation of the dispersion characteristics of novel uniplanar metallodielectric periodic structures. The analysis is based on the method of moments and an interpolation scheme, which significantly accelerates the computations. Triangular basis functions are used that allow for modeling of arbitrary shaped metallic elements. Based on this method, novel uniplanar left-handed (LH) metamaterials are proposed. Variations of the split rectangular-loop element printed on grounded dielectric substrate are demonstrated to possess LH propagation properties. Full-wave dispersion curves are presented. Based on the dual transmission-line concept, we study the distribution of the modal fields And the variation of series capacitance and shunt inductance for all the proposed elements. A verification of the left-handedness is presented by means of full-wave simulation of finite uniplanar arrays using commercial software (HFSS). The cell dimensions are a small fraction of the wavelength (approximately lambda/24) so that the structures can he considered as a homogeneous effective medium. The structures are simple, readily scalable to higher frequencies, and compatible with low-cost fabrication techniques.

Doppler cooling of gallium atoms: 2. Simulation in complex multilevel systems

This paper derives a general procedure for the numerical solution of the Lindblad equations that govern the coherences arising from multicoloured light interacting with a multilevel system. A systematic approach to finding the conservative and dissipative terms is derived and applied to the laser cooling of p-block elements. An improved numerical method is developed to solve the time-dependent master equation and results are presented for transient cooling processes. The method is significantly more robust, efficient and accurate than the standard method and can be applied to a broad range of atomic and molecular systems. Radiation pressure forces and the formation of dynamic dark states are studied in the gallium isotope 66Ga.

Wideband and Isotropic Room Acoustics Simulation Using 2-D Interpolated FDTD Schemes

In this paper, a complete method for finite-difference time-domain modeling of rooms in 2-D using compact explicit schemes is presented. A family of interpolated schemes using a rectilinear, nonstaggered grid is reviewed, and the most accurate and isotropic schemes are identified. Frequency-dependent boundaries are modeled using a digital impedance filter formulation that is consistent with locally reacting surface theory. A structurally stable and efficient boundary formulation is constructed by carefully combining the boundary condition with the interpolated scheme. An analytic prediction formula for the effective numerical reflectance is given, and a stability proof provided. The results indicate that the identified accurate and isotropic schemes are also very accurate in terms of numerical boundary reflectance, and outperform directly related methods such as Yee's scheme and the standard digital waveguide mesh. In addition, one particular scheme-referred to here as the interpolated wideband scheme-is suggested as the best scheme for most applications.

Using simulation to assess cardiac first-responder schemes exhibiting stochastic and spatial complexities

A Monte-Carlo simulation-based model has been constructed to assess a public health scheme involving mobile-volunteer cardiac First-Responders. The scheme being assessed aims to improve survival of Sudden-Cardiac-Arrest (SCA) patients, through reducing the time until administration of life-saving defibrillation treatment, with volunteers being paged to respond to possible SCA incidents alongside the Emergency Medical Services. The need for a model, for example, to assess the impact of the scheme in different geographical regions, was apparent upon collection of observational trial data (given it exhibited stochastic and spatial complexities). The simulation-based model developed has been validated and then used to assess the scheme's benefits in an alternative rural region (not a part of the original trial). These illustrative results conclude that the scheme may not be the most efficient use of National Health Service resources in this geographical region, thus demonstrating the importance and usefulness of simulation modelling in aiding decision making.

Physical Models of Wind Instruments : A Generalized Excitation Coupled with a Modular Tube Simulation Platform

To develop real-time simulations of wind instruments, digital waveguides filters can be used as an efficient representation of the air column. Many aerophones are shaped as horns which can be approximated using conical sections. Therefore the derivation of conical waveguide filters is of special interest. When these filters are used in combination with a generalized reed excitation, several classes of wind instruments can be simulated. In this paper we present the methods for transforming a continuous description of conical tube segments to a discrete filter representation. The coupling of the reed model with the conical waveguide and a simplified model of the termination at the open end are described in the same way. It turns out that the complete lossless conical waveguide requires only one type of filter.Furthermore, we developed a digital reed excitation model, which is purely based on numerical integration methods, i.e., without the use of a look-up table.

Efficient Architectural Design Space Exploration via Predictive Modeling

Efficiently exploring exponential-size architectural design spaces with many interacting parameters remains an open problem: the sheer number of experiments required renders detailed simulation intractable.We attack this via an automated approach that builds accurate predictive models. We simulate sampled points, using results to teach our models the function describing relationships among design parameters. The models can be queried and are very fast, enabling efficient design tradeoff discovery. We validate our approach via two uniprocessor sensitivity studies, predicting IPC with only 1–2% error. In an experimental study using the approach, training on 1% of a 250-K-point CMP design space allows our models to predict performance with only 4–5% error. Our predictive modeling combines well with techniques that reduce the time taken by each simulation experiment, achieving net time savings of three-four orders of magnitude.