Monte Carlo simulation of cluster growth in surface defects induced by the tip of a scanning tunnelling microscope

First steps are taken to model the electrochemical deposition of metals in nanometer-sized cavities. In the present work, the electrochemical deposition of Cu atoms in nanometer-sized holes dug on Au(111) is investigated through Monte Carlo simulations using the embedded atom method to represent particle interactions. By sweeping the chemical potential of Cu, a cluster is allowed to grow within the hole rising four atomic layers above the surface. Its lateral extension remains confined to the area defined by the borders of the original defect. (C) 2004 Elsevier B.V. All rights reserved.

Solvation Structure and Transport of Acidic Protons in Ionic Liquids: A First-principles Simulation Study

Ab initio simulations of a single molecule of HCl in liquid dimethyl imidazolium chloride [dmim][Cl] show that the acidic proton exists as a symmetric, linear ClHCl- species. Details of the solvation structure around this molecule are given. The proton-transfer process was investigated by applying a force along the antisymmetric stretch coordinate until the molecule broke. Changes in the free energy and local solvation structure during this process were investigated. In the reaction mechanism identified, a free chloride approaches the proton from the side. As the original ClHCl- distorts and the incoming chloride forms a new bond to the proton, one of the original chlorine atoms is expelled and a new linear molecule is formed.

Monte Carlo simulation of properties of monolayers and metal islands adsorbed on metallic (111) surfaces

To obtain the surface stress changes due to the adsorption of metal monolayers onto metallic surfaces, a new model derived from thermodynamic considerations is presented. Such a model is based on continuum Monte Carlo simulations with embedded atom method potentials in the canonical ensemble, and it is extended to consider the behavior on different islands adsorbed onto (111) substrate surfaces. Homoepitaxial and heteroepitaxial systems are studied. Pseudomorphic growth is not observed for small metal islands with considerable positive misfit with the substrate. Instead, the islands become compressed upon increase of their size. A simple model is proposed to interpolate between the misfits of atoms in small islands and the pseudomorphic behavior of the monolayer.

Simulation of the surface structure of butylmethylimidazolium ionic liquids

Molecular dynamics simulations of the liquid/vacuum surfaces of the room temperature ionic liquids [bmim][PF6], [bmim][BF4] and [bmim][Cl] have been carried out at various temperatures. The surfaces are structured with a top monolayer containing oriented cations and anions. The butyl side chains tend to face the vacuum and the methyl side chains the liquid. However, as the butyl chains are not densely packed, both anions and rings are visible from the vacuum phase. The effects of temperature and the anion on the degree of cation orientation is small, but the potential drop from the vacuum to the interior of the liquid is greater for liquids with smaller anions. We compare the simulation results with a range of experimental observations and suggest that neutron reflection from samples with protiated butyl groups would be a sensitive probe of the structure.

Simulation of interfaces between room temperature ionic liquids and other liquids

The structure and properties of the interfaces between the room temperature ionic liquid dimethylimidazolium chloride ([dmim]Cl) and different Lennard-Jones fluids and between ionic liquid and water have been studied by molecular dynamics simulations, and compared to the ionic liquid-vapour interface. Two contrasting types of interface were investigated, thermodynamically stable interfaces between ionic liquid and vapour and between ionic liquid and Lennard-Jones fluids, and diffusing interfaces between miscible phases of different compositions involving water. The density profiles of different species through the interface are presented. The cations and water molecules near the former type of interface are aligned relative to the surface, but no orientational preference was found near or in the broad diffusing interface. The ionic liquid has a negative electrostatic potential relative to vapour or Lennard-Jones fluid, but is more positive than pure water. This contrast is explained in terms of the relative importance of orientation and concentration differences in the two types of interface.

HOS-Based Semi-Blind Spatial Equalization for MIMO Rayleigh Fading Channels

In this paper we concentrate on the direct semi-blind spatial equalizer design for MIMO systems with Rayleigh fading channels. Our aim is to develop an algorithm which can outperform the classical training based method with the same training information used, and avoid the problems of low convergence speed and local minima due to pure blind methods. A general semi-blind cost function is first constructed which incorporates both the training information from the known data and some kind of higher order statistics (HOS) from the unknown sequence. Then, based on the developed cost function, we propose two semi-blind iterative and adaptive algorithms to find the desired spatial equalizer. To further improve the performance and convergence speed of the proposed adaptive method, we propose a technique to find the optimal choice of step size. Simulation results demonstrate the performance of the proposed algorithms and comparable schemes.

Stochastic protein folding simulation in the three-dimensional HP-model

We present results from three-dimensional protein folding simulations in the HP-model on ten benchmark problems. The simulations are executed by a simulated annealing-based algorithm with a time-dependent cooling schedule. The neighbourhood relation is determined by the pull-move set. The results provide experimental evidence that the maximum depth D of local minima of the underlying energy landscape can be upper bounded by D < n(2/3). The local search procedure employs the stopping criterion (In/delta)(D/gamma) where m is an estimation of the average number of neighbouring conformations, gamma relates to the mean of non-zero differences of the objective function for neighbouring conformations, and 1-delta is the confidence that a minimum conformation has been found. The bound complies with the results obtained for the ten benchmark problems. (c) 2008 Elsevier Ltd. All rights reserved.

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.

Glucose solvation by the ionic liquid 1,3-dimethylimidazolium chloride: A simulation study

Simulations of beta-glucose in the ionic liquid 1,3-dimethylimidazoliurn chloride have been performed in order to examine the solvation environment of the carbohydrate. Both single molecule and 1:5 glucose:ionic liquid (16.7 wt %) solutions are Studied, and the hydrogen bonding between sugar and solvent is examined. The primary solvation shell around the perimeter of the glucose ring consists predominantly of chloride anions which hydrogen bond to the hydroxyl groups. A small presence of the cation is also found, with the association Occurring through the weakly acidic hydrogen at the 2-position of the imidazolium ring interacting with the oxygen atoms of the sugar secondary hydroxyls. An average chloride coordination number of 4 is found around the glucose for both the single molecule and high concentration Simulations, despite the reduced chloride:glucose ratio in the latter case. In relation to the cation, the glucose molecules occupy positions above and below the plane of the imidazolium ring. Importantly, even at high glucose concentrations, no significant change in the anion-cation interactions and overall liquid structure of the ionic liquid is found, indicating that the glucose is readily accommodated by the solvent at this concentration. Dominant contributions to the sugar-ionic liquid interaction energy come from favorable hydrogen bonding (electrostatic) interactions between hydroxyls and chlorides, although a small favorable van der Waals energy contribution is also seen between the sugar and cations suggesting that the cation could be tailored in order to further improve the dissolution of glucose/cellulose in ionic liquid systems.

Simulation study of Pd submonolayer films on Au(hkl) and Pt(hkl) and their relationship to underpotential deposition

The structure and stability of palladium adlayers on Au(hkl) and Pt(hkl) were studied at different coverage degrees by means of Monte Carlo simulations using the interatomic potentials of the embedded atom model. In all cases the Pd films were found to grow epitaxially and pseudomorphically with the crystallographic orientation of the substrate. The differences and similarities of the adlayer with the substrate were analyzed.

Plant-wide predictive control for a thermal power plant based on a physical plant model

A constrained non-linear, physical model-based, predictive control (NPMPC) strategy is developed for improved plant-wide control of a thermal power plant. The strategy makes use of successive linearisation and recursive state estimation using extended Kalman filtering to obtain a linear state-space model. The linear model and a quadratic programming routine are used to design a constrained long-range predictive controller One special feature is the careful selection of a specific set of plant model parameters for online estimation, to account for time-varying system characteristics resulting from major system disturbances and ageing. These parameters act as nonstationary stochastic states and help to provide sufficient degrees-of-freedom to obtain unbiased estimates of controlled outputs. A 14th order non-linear plant model, simulating the dominant characteristics of a 200 MW oil-fired pou er plant has been used to test the NPMPC algorithm. The control strategy gives impressive simulation results, during large system disturbances and extremely high rate of load changes, right across the operating range. These results compare favourably to those obtained with the state-space GPC method designed under similar conditions.

Physical modelling of millimetre wave signal reflection from forward biased PIN diodes

This paper examines the DC power requirements of PIN diodes which, with suitable applied DC bias, have the potential to reflect or to permit transmission of millimetre wave energy through them by the process of inducing a semiconductor plasma layer in the i-region. The study is conducted using device level simulation of SOI and bulk PIN diodes and reflection modelling based on the Drude conduction model. We examined five diode lengths (60–140 µm) and seven diode thicknesses (4–100 µm). Simulation output for the diodes of varying thicknesses was subsequently used in reflection modelling to assess their performance for 100 GHz operation. It is shown that substantially high DC input power is required in order to induce near total reflection in SOI PIN diodes at 100 GHz. Thinner devices consume less DC power, but reflect less incident radiation for given input power. SOI diodes are shown to have improved carrier confinement compared with bulk diodes.

Numerical simulation of the charge balance and temperature evolution in an electron beam ion trap

A computer code has been developed to simulate and study the evolution of ion charge states inside the trap region of an electron beam ion trap. In addition to atomic physics phenomena previously included in similar codes such as electron impact ionization, radiative recombination, and charge exchange, several aspects of the relevant physics such as dielectronic recombination, ionization heating, and ion cloud expansion have been included for the first time in the model. The code was developed using object oriented concepts with database support, making it readable, accurate, and well organized. The simulation results show a good agreement with various experiments, and give useful information for selection of operating conditions and experiment design.

Viscoelastic Material Models of Polypropylene for Thermoforming Applications

Polypropylene (PP), a semi-crystalline material, is typically solid phase thermoformed at temperatures associated with crystalline melting, generally in the 150° to 160°Celsius range. In this very narrow thermoforming window the mechanical properties of the material rapidly decline with increasing temperature and these large changes in properties make Polypropylene one of the more difficult materials to process by thermoforming. Measurement of the deformation behaviour of a material under processing conditions is particularly important for accurate numerical modelling of thermoforming processes. This paper presents the findings of a study into the physical behaviour of industrial thermoforming grades of Polypropylene. Practical tests were performed using custom built materials testing machines and thermoforming equipment at Queen′s University Belfast. Numerical simulations of these processes were constructed to replicate thermoforming conditions using industry standard Finite Element Analysis software, namely ABAQUS and custom built user material model subroutines. Several variant constitutive models were used to represent the behaviour of the Polypropylene materials during processing. This included a range of phenomenological, rheological and blended constitutive models. The paper discusses approaches to modelling industrial plug-assisted thermoforming operations using Finite Element Analysis techniques and the range of material models constructed and investigated. It directly compares practical results to numerical predictions. The paper culminates discussing the learning points from using Finite Element Methods to simulate the plug-assisted thermoforming of Polypropylene, which presents complex contact, thermal, friction and material modelling challenges. The paper makes recommendations as to the relative importance of these inputs in general terms with regard to correlating to experimentally gathered data. The paper also presents recommendations as to the approaches to be taken to secure simulation predictions of improved accuracy.