Multi-scale hybrid numerical simulation of the growth of high-aspect-ratio nanostructures

Recently, a variety high-aspect-ratio nanostructures have been grown and profiled for various applications ranging from field emission transistors to gene/drug delivery devices. However, fabricating and processing arrays of these structures and determining how changing certain physical parameters affects the final outcome is quite challenging. We have developed several modules that can be used to simulate the processes of various physical vapour deposition systems from precursor interaction in the gas phase to gas-surface interactions and surface processes. In this paper, multi-scale hybrid numerical simulations are used to study how low-temperature non-equilibrium plasmas can be employed in the processing of high-aspect-ratio structures such that the resulting nanostructures have properties suitable for their eventual device application. We show that whilst using plasma techniques is beneficial in many nanofabrication processes, it is especially useful in making dense arrays of high-aspect-ratio nanostructures.

Two-dimensional simulation of nanoparticle deposition from high-density plasmas on microstructured surfaces

Selective and controlled deposition of plasma-grown nanoparticles is one of the pressing problems of plasma-aided nanofabrication. The results of advanced numerical simulations of motion of charge-variable nanoparticles in the plasma presheath and sheath areas and in localized microscopic electric fields created by surface microstructures are reported. Conditions for site-selective deposition of such nanoparticles onto individual microstructures and open surface areas within a periodic micropattern are formulated. The effects of plasma parameters, surface potential, and micropattern features on nanoparticle deposition are investigated and explained using particle charging and plasma force arguments. The results are generic and applicable to a broad range of nanoparticle-generating plasmas and practical problems ranging from management of nanoparticle contamination in microelectronics to site-selective nanoparticle deposition into specified device locations, and synthesis of advanced microporous materials and nanoparticle superlattices. © 2007 American Institute of Physics.

Ion-assisted functional monolayer coating of nanorod arrays in hydrogen plasmas

Uniformity of postprocessing of large-area, dense nanostructure arrays is currently one of the greatest challenges in nanoscience and nanofabrication. One of the major issues is to achieve a high level of control in specie fluxes to specific surface areas of the nanostructures. As suggested by the numerical experiments in this work, this goal can be achieved by manipulating microscopic ion fluxes by varying the plasma sheath and nanorod array parameters. The dynamics of ion-assisted deposition of functional monolayer coatings onto two-dimensional carbon nanorod arrays in a hydrogen plasma is simulated by using a multiscale hybrid numerical simulation. The numerical results show evidence of a strong correlation between the aspect ratios and nanopattern positioning of the nanorods, plasma sheath width, and densities and distributions of microscopic ion fluxes. When the spacing between the nanorods and/or their aspect ratios are larger, and/or the plasma sheath is wider, the density of microscopic ion current flowing to each of the individual nanorods increases, thus reducing the time required to apply a functional monolayer coating down to 11 s for a 7-μm-wide sheath, and to 5 s for a 50-μm-wide sheath. The computed monolayer coating development time is consistent with previous experimental reports on plasma-assisted functionalization of related carbon nanostructures [B. N. Khare et al., Appl. Phys. Lett. 81, 5237 (2002)]. The results are generic in that they can be applied to a broader range of plasma-based processes and nanostructures, and contribute to the development of deterministic strategies of postprocessing and functionalization of various nanoarrays for nanoelectronic, biomedical, and other emerging applications.

Part 2. MOO methods for multidisciplinary design using parallel evolutionary algorithms, game theory and hierarchical topology. (Part 2.) Numerical aspects and implementation of model test cases

These lecture notes describe the use and implementation of a framework in which mathematical as well as engineering optimisation problems can be analysed. The foundations of the framework and algorithms described -Hierarchical Asynchronous Parallel Evolutionary Algorithms (HAPEAs) - lie upon traditional evolution strategies and incorporate the concepts of a multi-objective optimisation, hierarchical topology, asynchronous evaluation of candidate solutions , parallel computing and game strategies. In a step by step approach, the numerical implementation of EAs and HAPEAs for solving multi criteria optimisation problems is conducted providing the reader with the knowledge to reproduce these hand on training in his – her- academic or industrial environment.

Numerical simulation of self-organized nano-islands in plasma-based assembly of quantum dot arrays

This work presents the details of the numerical model used in simulation of self-organization of nano-islands on solid surfaces in plasma-assisted assembly of quantum dot structures. The model includes the near-substrate non-neutral layer (plasma sheath) and a nanostructured solid deposition surface and accounts for the incoming flux of and energy of ions from the plasma, surface temperature-controlled adatom migration about the surface, adatom collisions with other adatoms and nano-islands, adatom inflow to the growing nano-islands from the plasma and from the two-dimensional vapour on the surface, and particle evaporation to the ambient space and the two-dimensional vapour. The differences in surface concentrations of adatoms in different areas within the quantum dot pattern significantly affect the self-organization of the nano-islands. The model allows one to formulate the conditions when certain islands grow, and certain ones shrink or even dissolve and relate them to the process control parameters. Surface coverage by selforganized quantum dots obtained from numerical simulation appears to be in reasonable agreement with the available experimental results.

Numerical modelling and analysis of the blast performance of laminated glass panels and the influence of material parameters

This paper presents a comprehensive numerical procedure to treat the blast response of laminated glass (LG) panels and studies the influence of important material parameters. Post-crack behaviour of the LG panel and the contribution of the interlayer towards blast resistance are treated. Modelling techniques are validated by comparing with existing experimental results. Findings indicate that the tensile strength of glass considerably influences the blast response of LG panels while the interlayer material properties have a major impact on the response under higher blast loads. Initially, glass panes absorb most of the blast energy, but after the glass breaks, interlayer deforms further and absorbs most of the blast energy. LG panels should be designed to fail by tearing of the interlayer rather than failure at the supports to achieve a desired level of protection. From this aspect, material properties of glass, interlayer and sealant joints play important roles, but unfortunately they are not accounted for in the current design standards. The new information generated in this paper will enhance the capabilities of engineers to better design LG panels under blast loads and use better materials to improve the blast response of LG panels.

Numerical simulation of nanoparticle-generating electronegative plasmas in the PECVD of nanostructured silicon film

The results of numerical simulation of the equilibrium parameters of a low pressure nanopowder-generating discharge in silane for the plasma enhanced chemical vapor deposition (PECVD) of nanostructured silicon-based films are presented. It is shown that a low electron temperature and a low density of negative SiH3 - ions are favorable for the PECVD process. This opens a possibility to predict the main parameters of the reactive plasma and plasma-nucleated nanoparticles, and hence, to control the quality of silicon nanofilms.

Robust and reversible numerical set watermarking

Numeric sets can be used to store and distribute important information such as currency exchange rates and stock forecasts. It is useful to watermark such data for proving ownership in case of illegal distribution by someone. This paper analyzes the numerical set watermarking model presented by Sion et. al in “On watermarking numeric sets”, identifies it’s weaknesses, and proposes a novel scheme that overcomes these problems. One of the weaknesses of Sion’s watermarking scheme is the requirement to have a normally-distributed set, which is not true for many numeric sets such as forecast figures. Experiments indicate that the scheme is also susceptible to subset addition and secondary watermarking attacks. The watermarking model we propose can be used for numeric sets with arbitrary distribution. Theoretical analysis and experimental results show that the scheme is strongly resilient against sorting, subset selection, subset addition, distortion, and secondary watermarking attacks.

A novel approach for numerical simulation of plant tissue shrinkage during drying

Drying is a key processing techniques used in food engineering which demands continual developments on advanced analysis techniques in order to optimize the product and the process. In this regard, plant based materials are a frequent subject of interest where microstructural studies can provide a clearer understanding on the fundamental physical mechanisms involved. In this context, considering numerous challenges of using conventional numerical grid-based modelling techniques, a meshfree particle based model was developed to simulate extreme deformations of plant microstructure during drying. The proposed technique is based on a particle based meshfree method: Smoothed Particle Hydrodynamics (SPH) and a Discrete Element Method (DEM). A tissue model was developed by aggrading individual cells modelled with SPH-DEM coupled approach by initializing the cells as hexagons and aggregating them to form a tissue. The model also involves a middle lamella resembling real tissues. Using the model, different dried tissue states were simulated with different moisture content, the turgor pressure, and cell wall contraction effects. Compared to the state of the art grid-based microscale plant tissue drying models, the proposed model is capable of simulating plant tissues at lower moisture contents which results in excessive shrinkage and cell wall wrinkling. Model predictions were compared with experimental findings and a fairly good agreement was observed both qualitatively and quantitatively.

CFD simulations of flow and heat transfer through the porous interface of a metal foam heat exchanger

This paper offers numerical modelling of a waste heat recovery system. A thin layer of metal foam is attached to a cold plate to absorb heat from hot gases leaving the system. The heat transferred from the exhaust gas is then transferred to a cold liquid flowing in a secondary loop. Two different foam PPI (Pores Per Inch) values are examined over a range of fluid velocities. Numerical results are then compared to both experimental data and theoretical results available in the literature. Challenges in getting the simulation results to match those of the experiments are addressed and discussed in detail. In particular, interface boundary conditions specified between a porous layer and a fluid layer are investigated. While physically one expects much lower fluid velocity in the pores compared to that of free flow, capturing this sharp gradient at the interface can add to the difficulties of numerical simulation. The existing models in the literature are modified by considering the pressure gradient inside and outside the foam. Comparisons against the numerical modelling are presented. Finally, based on experimentally-validated numerical results, thermo-hydraulic performance of foam heat exchangers as waste heat recovery units is discussed with the main goal of reducing the excess pressure drop and maximising the amount of heat that can be recovered from the hot gas stream.

Prediction of thermal expansion properties of carbon nanotubes using molecular dynamics simulations

The axial coefficients of thermal expansion (CTE) of various carbon nanotubes (CNTs), i.e., single-wall carbon nanotubes (SWCNTs), and some multi-wall carbon nanotubes (MWCNTs), were predicted using molecular dynamics (MDs) simulations. The effects of two parameters, i.e., temperature and the CNT diameter, on CTE were investigated extensively. For all SWCNTs and MWCNTs, the obtained results clearly revealed that within a wide low temperature range, their axial CTEs are negative. As the diameter of CNTs decreases, this temperature range for negative axial CTEs becomes narrow, and positive axial CTEs appear in high temperature range. It was found that the axial CTEs vary nonlinearly with the temperature, however, they decrease linearly as the CNT diameter increases. Moreover, within a wide temperature range, a set of empirical formulations was proposed for evaluating the axial CTEs of armchair and zigzag SWCNTs using the above two parameters. Finally, it was found that the absolute value of the negative axial CTE of any MWCNT is much smaller than those of its constituent SWCNTs, and the average value of the CTEs of its constituent SWCNTs. The present fundamental study is very important for understanding the thermal behaviors of CNTs in such as nanocomposite temperature sensors, or nanoelectronics devices using CNTs.

Asymmetric price range effects on vertical extensions

Vertical line extensions, both step-up and step-down, are common occurrence in consumer products. For example, Timex recently launched its luxury high-end Valentino line. On the other hand, many companies use downscale extensions to increase the overall sales volume. For instance, a number of luxury watch brands recently introduced watch collections with lower price points, like TAG Heur’s affordable watch the Aquaracer Calibre 5. Previous literature on vertical extensions has investigated how number of products in the line (Dacin and Smith 1994), the direction of the extension, brand concept (Kim, Lavack, and Smith 2001), and perceived risk (Lei, de Ruyter, and Wetzels 2008) affect extensions’ evaluation. Common to this literature is the use of models based on adaptation-level theory, which states that all relevant price information is integrated into a single prototype value and used in consumer judgments of price (Helson 1947; Mazumdar, Raj, and Sinha 2005). In the current research we argue that, while adaptation-level theory can be viewed as a useful simplification to understanding consumers’ evaluations, it misses out important contextual influences caused by a brand’s price range. Drawing on research on range-frequency theory (Mellers and Cooke 1994; Parducci 1965) we investigate the effects of price point distance and parent brand’s price range on evaluations of vertical extensions. Our reasoning leads to two important predictions that we test in a series of three experiments...

The robustness of mine water accounting over a range of operating contexts and commodities

Communicating the mining industry’s water use is fundamental to maintaining its social license to operate but the majority of corporate reporting schemes list indicators. The Minerals Council of Australia’s Water Accounting Framework was designed to assist the minerals industry obtain consistency in its accounting method and in the definitions of terms used in water reporting. The significance of this paper is that it shows that the framework has been designed to be sufficiently robust to describe any mining/mineral related operation. The Water Accounting Framework was applied across four operations over three countries producing four commodities. The advantages of the framework were then evident through the presentation of the reports. The contextual statement of the framework was able to explain contrasting reuse efficiencies. The Input-Output statements showed that evaporation was a significant loss for most of the operations in the study which highlights a weakness of reporting schemes that focus on discharge volumes. The framework method promotes data reconciliation which proved the presence of flows that two operations in the study had neglected to provide. Whilst there are many advantages of the framework, the major points are that the reporting statements of the framework, when presented together, can better enable the public to understand water interactions at a site-level and allows for valid comparisons between sites, regardless of locale and commodity. With mining being a global industry, these advantages are best realised if there was international adoption of the framework.

Numerical investigation of graphene and graphene-polymer nanocomposites

This thesis is a comprehensive and deep investigation on graphene and graphene-polymer nanocomposites. It explores the strong structure-property relationships in both graphene and graphene-based polymeric nanocomposites. A number of significant conclusions, including failure mechanism in graphene, interfacial load transfer and thermal transport mechanisms in graphene-polymer nanocomposites, have been drawn through both atomistic simulations and theoretical analysis. These results can provide direct guidelines for development of new graphene-based materials and devices.

The infectivity and host range of Orgyia anartoides nucleopolyhedrovirus

The painted apple moth (PAM), Teia anartoides (Walker) (Lepidoptera: Lymantriidae) made a recent incursion into New Zealand. A nucleopolyhedrovirus (NPV), Orgyia anartoides NPV (OranNPV), originally isolated from PAM in Australia, was tested for its pathogenicity to PAM and a range of non-target insect species found in New Zealand, to evaluate its suitability as a microbial control for this insect invader. Dosage-mortality tests showed that OranNPV was highly pathogenic to PAM larvae; mean LT50 values for third instars ranged from 17.9 to 8.1 days for doses from 102 to 105 polyhedral inclusion bodies/larva, respectively. The cause of death in infected insects was confirmed as OranNPV. Molecular analysis established that OranNPV can be identified by PCR and restriction digestion, and this process complemented microscopic examination of infected larvae. No lymantriid species occur in New Zealand; however, the virus had no significant effects on species from five other lepidopteran families (Noctuidae, Tortricidae, Geometridae, Nymphalidae and Plutellidae) or on adult honeybees. Thus, all indications from this initial investigation are that OranNPV would be an important tool in the control of PAM in a future incursion of this species into New Zealand.