C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.

Design, simulation and analysis of a parallel hybrid electric propulsion system for unmanned aerial vehicles

Aerial Vehicles (UAV) has become a significant growing segment of the global aviation industry. These vehicles are developed with the intention of operating in regions where the presence of onboard human pilots is either too risky or unnecessary. Their popularity with both the military and civilian sectors have seen the use of UAVs in a diverse range of applications, from reconnaissance and surveillance tasks for the military, to civilian uses such as aid relief and monitoring tasks. Efficient energy utilisation on an UAV is essential to its functioning, often to achieve the operational goals of range, endurance and other specific mission requirements. Due to the limitations of the space available and the mass budget on the UAV, it is often a delicate balance between the onboard energy available (i.e. fuel) and achieving the operational goals. This paper presents the development of a parallel Hybrid Electric Propulsion System (HEPS) on a small fixed-wing UAV incorporating an Ideal Operating Line (IOL) control strategy. A simulation model of an UAV was developed in the MATLAB Simulink environment, utilising the AeroSim Blockset and the in-built Aerosonde UAV block and its parameters. An IOL analysis of an Aerosonde engine was performed, and the most efficient (i.e. provides greatest torque output at the least fuel consumption) points of operation for this engine were determined. Simulation models of the components in a HEPS were designed and constructed in the MATLAB Simulink environment. It was demonstrated through simulation that an UAV with the current HEPS configuration was capable of achieving a fuel saving of 6.5%, compared to the ICE-only configuration. These components form the basis for the development of a complete simulation model of a Hybrid-Electric UAV (HEUAV).

The molecular structure of the phosphate mineral chalcosiderite – a vibrational spectroscopic study

The mineral chalcosiderite with formula CuFe6(PO4)4(OH)8⋅4H2O has been studied by Raman spectroscopy and by infrared spectroscopy. A comparison of the chalcosiderite spectra is made with the spectra of turquoise. The spectra of the mineral samples are very similar in the 1200–900 cm−1 region but strong differences are observed in the 900–100 cm−1 region. The effect of substitution of Fe for Al in chalcosiderite shifts the bands to lower wave numbers. Factor group analysis (FGA) implies four OH stretching vibrations for both the water and hydroxyl units. Two bands ascribed to water are observed at 3276 and 3072 cm−1. Three hydroxyl stretching vibrations are observed. Calculations using a Libowitzky type formula show that the hydrogen bond distances of the water molecules are 2.745 and 2.812 Å which are considerably shorter than the values for the hydroxyl units 2.896, 2.917 and 2.978 Å. Two phosphate stretching vibrations at 1042 and 1062 cm−1 in line with the two independent phosphate units in the structure of chalcosiderite. Three bands are observed at 1102, 1159 and 1194 cm−1 assigned to the phosphate antisymmetric stretching vibrations. FGA predicts six bands but only three are observed due to accidental degeneracy. Both the ν2 and ν4 bending regions are complex. Four Raman bands observed at 536, 580, 598 and 636 cm−1 are assigned to the ν4 bending modes. Raman bands at 415, 420, 475 and 484 cm−1are assigned to the phosphate ν2 bending modes. Vibrational spectroscopy enables aspects of the molecular structure of chalcosiderite to be assessed.

Experimental and computer simulation validation of ultrasound phase interference created by lateral inhomogeneity of transit time in replica bone marrow composite models

Purpose: The measurement of broadband ultrasonic attenuation (BUA) in cancellous bone for the assessment of osteoporosis follows a parabolic-type dependence with bone volume fraction; having minima values corresponding to both entire bone and entire marrow. Langton has recently proposed that the primary BUA mechanism may be significant phase interference due to variations in propagation transit time through the test sample as detected over the phase-sensitive surface of the receive ultrasound transducer. This fundamentally simple concept assumes that the propagation of ultrasound through a complex solid : liquid composite sample such as cancellous bone may be considered by an array of parallel ‘sonic rays’. The transit time of each ray is defined by the proportion of bone and marrow propagated, being a minimum (tmin) solely through bone and a maximum (tmax) solely through marrow. A Transit Time Spectrum (TTS), ranging from tmin to tmax, may be defined describing the proportion of sonic rays having a particular transit time, effectively describing lateral inhomogeneity of transit time over the surface of the receive ultrasound transducer. Phase interference may result from interaction of ‘sonic rays’ of differing transit times. The aim of this study was to test the hypothesis that there is a dependence of phase interference upon the lateral inhomogenity of transit time by comparing experimental measurements and computer simulation predictions of ultrasound propagation through a range of relatively simplistic solid:liquid models exhibiting a range of lateral inhomogeneities. Methods: A range of test models was manufactured using acrylic and water as surrogates for bone and marrow respectively. The models varied in thickness in one dimension normal to the direction of propagation, hence exhibiting a range of transit time lateral inhomogeneities, ranging from minimal (single transit time) to maximal (wedge; ultimately the limiting case where each sonic ray has a unique transit time). For the experimental component of the study, two unfocused 1 MHz ¾” broadband diameter transducers were utilized in transmission mode; ultrasound signals were recorded for each of the models. The computer simulation was performed with Matlab, where the transit time and relative amplitude of each sonic ray was calculated. The transit time for each sonic ray was defined as the sum of transit times through acrylic and water components. The relative amplitude considered the reception area for each sonic ray along with absorption in the acrylic. To replicate phase-sensitive detection, all sonic rays were summed and the output signal plotted in comparison with the experimentally derived output signal. Results: From qualtitative and quantitative comparison of the experimental and computer simulation results, there is an extremely high degree of agreement of 94.2% to 99.0% between the two approaches, supporting the concept that propagation of an ultrasound wave, for the models considered, may be approximated by a parallel sonic ray model where the transit time of each ray is defined by the proportion of ‘bone’ and ‘marrow’. Conclusions: This combined experimental and computer simulation study has successfully demonstrated that lateral inhomogeneity of transit time has significant potential for phase interference to occur if a phase-sensitive ultrasound receive transducer is implemented as in most commercial ultrasound bone analysis devices.

Studies in power hardware in the loop (PHIL) simulation using real-time digital simulator (RTDS)

In power hardware in the loop (PHIL) simulations, a real-time simulated power system is interfaced to a piece of hardware, usually called hardware under test (HuT). A PHIL test can be realized using several simulation tools. Among them Real Time Digital Simulator (RTDS) is an ideal tool to perform complex power system simulations in near real-time. Stable operation of the entire system, along with the accuracy of simulation results are the main concerns regarding a PHIL simulation. In this paper, a simulated power network on RTDS will be interfaced to HuT through a voltage source converter (VSC). Issues around stability and other interface problems are studied and a new method to stabilize some unstable PHIL cases is proposed. PHIL simulation results in PSCAD and RSCAD are presented.

Contextual models and the non-Newtonian paradigm

Biological systems exhibit a wide range of contextual effects, and this often makes it difficult to construct valid mathematical models of their behaviour. In particular, mathematical paradigms built upon the successes of Newtonian physics make assumptions about the nature of biological systems that are unlikely to hold true. After discussing two of the key assumptions underlying the Newtonian paradigm, we discuss two key aspects of the formalism that extended it, Quantum Theory (QT). We draw attention to the similarities between biological and quantum systems, motivating the development of a similar formalism that can be applied to the modelling of biological processes.

Integrating crowd-behavior modeling into military simulation using game technology

Crowds of noncombatants play a large and increasingly recognized role in modern military operations and often create substantial difficulties for the combatant forces involved. However, realistic models of crowds are essentially absent from current military simulations. To address this problem, the authors are developing a crowd simulation capable of generating crowds of noncombatant civilians that exhibit a variety of realistic individual and group behaviors at differing levels of fidelity. The crowd simulation is interoperable with existing military simulations using a standard, distributed simulation architecture. Commercial game technology is used in the crowd simulation to model both urban terrain and the physical behaviors of the human characters that make up the crowd. The objective of this article is to present the design and development process of a simulation that integrates commercially available game technology with current military simulations to generate realistic and believable crowd behavior.

A microscopic simulation model to estimate Bus Rapid Transit (BRT) station service capacity with mixed stopping and non-stopping bus operation

Bus Rapid Transit (BRT) station is the interface between passenger and service. The station is crucial to line operation as it is typically the only location where buses can pass each other. Congestion may occur here when buses maneuvering into and out of the platform lane interfere with bus flow, or when a queue of buses forms upstream of the platform lane blocking the passing lane. However, some systems include operation where express buses pass the critical station, resulting in a proportion of non stopping buses. It is important to understand the operation of the critical busway station under this type of operation, as it affects busway line capacity. This study uses micro simulation to treat the BRT station operation and to analyze the relationship between station Limit state bus capacity (B_ls), Total Bus Capacity (B_ttl). First, the simulation model is developed for Limit state scenario and then a mathematical model is defined, calibrated for a specified range of controlled scenarios of mean and coefficient of variation of dwell time. Thereafter, the proposed B_ls model is extended to consider non stopping buses and B_ttlmodel is defined. The proposed models provides better understanding to the BRT line capacity and is useful for transit authorities for designing better BRT operation.

Computer simulation of underground blast response of pile in saturated soil

This paper treats the blast response of a pile foundation in saturated sand using explicit nonlinear finite element analysis, considering complex material behavior of soil and soil–pile interaction. Blast wave propagation in the soil is studied and the horizontal deformation of pile and effective stresses in the pile are presented. Results indicate that the upper part of the pile to be vulnerable and the pile response decays with distance from the explosive. The findings of this research provide valuable information on the effects of underground explosions on pile foundation and will guide future development, validation and application of computer models.

Simulation architecture for the design of cooperative collision warning systems

Simulation has been widely used to estimate the benefits of Cooperative Systems (CS) based on Inter-Vehicular Communications (IVC). This paper presents a new architecture built with the SiVIC simulator and the RTMaps™ multisensors prototyping platform. We introduce several improvements from a previous similar architecture, regarding IVC modelisation and vehicles’ control. It has been tuned with on-road measurements to improve fidelity. We discuss the results of a freeway emergency braking scenario (EEBL) implemented to validate our architecture’s capabilities.

Simulation architecture for cooperative ITS applications and augmented perception

Cooperative Systems provide, through the multiplication of information sources over the road, a lot of potential to improve the safety of road users, especially drivers. However, developing cooperative ITS applications requires additional resources compared to non-cooperative applications which are both time consuming and expensive. In this paper, we present a simulation architecture aimed at prototyping cooperative ITS applications in an accurate and detailed, close-to-reality environment; the architecture is designed to be modular and generalist. It can be used to simulate any type of CS applications as well as augmented perception. Then, we discuss the results of two applications deployed with our architecture, using a common freeway emergency braking scenario. The first application is Emergency Electronic Brake Light (EEBL); we discuss improvements in safety in terms of the number of crashes and the severity of crashes. The second application compares the performance of a cooperative risk assessment using an augmented map against a non-cooperative approach based on local-perception only. Our results show a systematic improvement of forward warning time for most vehicles in the string when using the augmented-map-based risk assessment.

Faster Monte Carlo simulation of radiotherapy geometries

Using Monte Carlo simulation for radiotherapy dose calculation can provide more accurate results when compared to the analytical methods usually found in modern treatment planning systems, especially in regions with a high degree of inhomogeneity. These more accurate results acquired using Monte Carlo simulation however, often require orders of magnitude more calculation time so as to attain high precision, thereby reducing its utility within the clinical environment. This work aims to improve the utility of Monte Carlo simulation within the clinical environment by developing techniques which enable faster Monte Carlo simulation of radiotherapy geometries. This is achieved principally through the use new high performance computing environments and simpler alternative, yet equivalent representations of complex geometries. Firstly the use of cloud computing technology and it application to radiotherapy dose calculation is demonstrated. As with other super-computer like environments, the time to complete a simulation decreases as 1=n with increasing n cloud based computers performing the calculation in parallel. Unlike traditional super computer infrastructure however, there is no initial outlay of cost, only modest ongoing usage fees; the simulations described in the following are performed using this cloud computing technology. The definition of geometry within the chosen Monte Carlo simulation environment - Geometry & Tracking 4 (GEANT4) in this case - is also addressed in this work. At the simulation implementation level, a new computer aided design interface is presented for use with GEANT4 enabling direct coupling between manufactured parts and their equivalent in the simulation environment, which is of particular importance when defining linear accelerator treatment head geometry. Further, a new technique for navigating tessellated or meshed geometries is described, allowing for up to 3 orders of magnitude performance improvement with the use of tetrahedral meshes in place of complex triangular surface meshes. The technique has application in the definition of both mechanical parts in a geometry as well as patient geometry. Static patient CT datasets like those found in typical radiotherapy treatment plans are often very large and present a significant performance penalty on a Monte Carlo simulation. By extracting the regions of interest in a radiotherapy treatment plan, and representing them in a mesh based form similar to those used in computer aided design, the above mentioned optimisation techniques can be used so as to reduce the time required to navigation the patient geometry in the simulation environment. Results presented in this work show that these equivalent yet much simplified patient geometry representations enable significant performance improvements over simulations that consider raw CT datasets alone. Furthermore, this mesh based representation allows for direct manipulation of the geometry enabling motion augmentation for time dependant dose calculation for example. Finally, an experimental dosimetry technique is described which allows the validation of time dependant Monte Carlo simulation, like the ones made possible by the afore mentioned patient geometry definition. A bespoke organic plastic scintillator dose rate meter is embedded in a gel dosimeter thereby enabling simultaneous 3D dose distribution and dose rate measurement. This work demonstrates the effectiveness of applying alternative and equivalent geometry definitions to complex geometries for the purposes of Monte Carlo simulation performance improvement. Additionally, these alternative geometry definitions allow for manipulations to be performed on otherwise static and rigid geometry.

Numerical Characterization of Nanowires

In this chapter, we will present a contemporary review of the hitherto numerical characterization of nanowires (NWs). The bulk of the research reported in the literatures concern metallic NWs including Al, Cu, Au, Ag, Ni, and their alloys NWs. Research has also been reported for the investigation of some nonmetallic NWs, such as ZnO, GaN, SiC, SiO2. A plenty of researches have been conducted regarding the numerical investigation of NWs. Issues analyzed include structural changes under different loading situations, the formation and propagation of dislocations, and the effect of the magnitude of applied loading on deformation mechanics. Efforts have also been made to correlate simulation results with experimental measurements. However, direct comparisons are difficult since most simulations are carried out under conditions of extremely high strain/loading rates and small simulation samples due to computational limitations. Despite of the immense numerical studies of NWs, a significant work still lies ahead in terms of problem formulation, interpretation of results, identification and delineation of deformation mechanisms, and constitutive characterization of behavior. In this chapter, we present an introduction of the commonly adopted experimental and numerical approaches in studies of the deformation of NWs in Section 1. An overview of findings concerning perfect NWs under different loading situations, such as tension, compression, torsion, and bending are presented in Section 2. In Section 3, we will detail some recent results from the authors’ own work with an emphasis on the study of influences from different pre-existing defect on NWs. Some thoughts on future directions of the computational mechanics of NWs together with Conclusions will be given in the last section.

Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper : a DFT and molecular dynamics study

In this study, the nature of the coupling interactions between copper and uracil as well as its several derivatives has been systematically investigated employing the atoms in molecules (AIM) theory and energy decomposition analyses. The whole interaction process has been investigated through the analyses of the radial distribution functions of the Cu⋯X (X = S and O) contact on the basis of the ab initio molecular dynamics. No direct relationship between the adsorption strengths and inhibition efficiencies of the inhibitors has been observed. Additionally, the possibility of the methyl-substituted dithiouracil species to act as copper corrosion inhibitors has been tested.

Computer experiment – a case study for modelling and simulation of manufacturing systems

Deterministic computer simulation of physical experiments is now a common technique in science and engineering. Often, physical experiments are too time consuming, expensive or impossible to conduct. Complex computer models or codes, rather than physical experiments lead to the study of computer experiments, which are used to investigate many scientific phenomena. A computer experiment consists of a number of runs of the computer code with different input choices. The Design and Analysis of Computer Experiments is a rapidly growing technique in statistical experimental design. This paper aims to discuss some practical issues when designing a computer simulation and/or experiments for manufacturing systems. A case study approach is reviewed and presented.