A molecular dynamics simulation of alloy carbide clusters formation

 The formation of alloy carbide cluster in ferrite was investigated via molecular dynamics simulation, which disclosed the cluster property and formation mechanism. These together provided a better fundamental understanding of the cluster formation and firm information for the evolution of cluster and precipitate in high-strength low-alloy steel.

Solid-state NMR as a probe of anion binding: molecular dynamics and associations in a [5]polynorbornane bisurea host complexed with terephthalate

A range of solid-state NMR techniques is used to characterise a molecular host:guest complex consisting of a [5]polynorbornane bisurea host binding a terephthalate dianion guest. Detailed information is obtained on the molecular dynamics and associations from the point of view of both the host and guest molecules. The formation of the complex in the solid state is confirmed using (1)H 2D exchange NMR, and the 180° flipping of the (2)H-labelled terephthalate guest and its eventual expulsion from the complex at elevated temperatures are quantified using variable-temperature (2)H spin-echo experiments. Two-dimensional (1)H-(13)C HETCOR spectra obtained under fast magic angle spinning conditions (60 kHz) show a high resolution despite the poor crystallinity of the solid complex, and clearly reveal changes in the rigidity of the host molecule when complexed. Short-range intra- and intermolecular (1)H-(1)H proximities are also detected using 2D SQ-DQ correlation methods, providing insight into the molecular packing in the solid phase.

Paradigm shift to enhanced water supply planning through augmented grids, scarcity pricing and adaptive factory water : a system dynamics approach

This paper details a system dynamics model developed to simulate proposed changes to water governance through the integration of supply, demand and asset management processes. To effectively accomplish this, interconnected feedback loops in tariff structures, demand levels and financing capacity are included in the model design, representing the first comprehensive life-cycle modelling of potable water systems. A number of scenarios were applied to Australia's populated South-east Queensland region, demonstrating that introducing temporary drought pricing (i.e. progressive water prices set inverse with availability), in conjunction with supply augmentation through rain-independent sources, is capable of efficiently providing water security in the future. Modelling demonstrated that this alternative tariff structure reduced demand in scarcity periods thereby preserving supply, whilst revenues are maintained to build new water supply infrastructure. In addition to exploring alternative tariffs, the potential benefits of using adaptive pressure-retarded osmosis desalination plants for both potable water and power generation was explored. This operation of these plants for power production, when they would otherwise be idle, shows promise in reducing their net energy and carbon footprints. Stakeholders in industry, government and academia were engaged in model development and validation. The constructed model displays how water resource systems can be reorganised to cope with systemic change and uncertainty.

Molecular dynamics modelling of diffusional formation of titanium carbide clusters in iron matrix

Molecular dynamics simulation was employed to study the atomic interactions in titanium carbides and iron matrix containing carbon and titanium, which are significant for understanding the formation of titanium carbide cluster during precipitate process. The atoms trajectory and diffusion coefficients of carbon in titanium carbide were analyzed to provide a vacancy-exchanging mechanism and clarify the carbon concentration dependence of carbon diffusion in titanium carbide. The dependence of the formation of titanium carbide cluster in iron matrix on carbon was determined from the study of atoms diffusivity, cluster formation and formation energy of titanium carbide cluster. The simulation results provided insight into the carbon diffusion process and improved the understanding of the formation of titanium carbide cluster.

Firms as adaptive organizations : the case of Australian trading banks

The conventional accounting notion of ‘going concern’ — that a firm will continue its business operations in the same manner indefinitely — has underpinned accounting practice for over one hundred years. This idea has provided a rationale for spreading costs over accounting periods and for deferring costs as assets in balance sheets. An alternative idea that is widely regarded as reliable in the literatures of economics and deliberate action is that firms continually adapt to changes in market and economic conditions. That is economic behaviour. The implications of that view of a firm for accounting have been systematically explored by Chambers (1966). While not examining those particular implications, many other accounting theorists have been critical of the conventional accounting idea of 'going concern' and of its impact on accounting practice. The two notions of ‘going concern’ - as static or adaptive enterprises - are examined by referring to the business operations of the four major Australian trading banks over the period 1983-1991. Banks were selected because they are commonly thought to be particularly ‘conservative’ organizations. The period 1983—1991 was chosen because it covers the era of deregulation of the Australian financial system. The evidence adduced by this study indicates that the Australian trading banks have continually adapted their organizational structures and business operations in the light of changes in technology, markets for financial services, government policies and domestic and global economic conditions. Illustrations of adaptive behaviour by banks ate drawn from their normal operating procedures such as the provision of products and services, loan services, acquisitions, sale of property, non-core banking operations and international banking. It is argued on analytical grounds that the cost basis of accounting does not yield financial statements that provide factual and up-to-date information about the financial capacity of firms to pay their debts and to continue trading generally; that is, to be going concerns. At any time, those financial capacities are determined by the amount of money commanded by a firm, including the money's worth of its assets, and by its level of debt. It is concluded on empirical grounds that the Australian trading banks, at least, are adaptive entities.

Uplink power control via adaptive hmm estimation

Transmit power control is an important consideration in the cellular system design since it increases system capacity, improves QoS and reduces multi-user interference. In this paper, an adaptive power control design based on the identification of the underlying pathloss of the fading channel is presented. Making power control decisions based on the measured received power allows to model the fading channel pathloss dynamics with a Hidden Markov Model. Applying the online HMM identification algorithm enables accurate estimation of the real pathloss which ensures efficient performance of the suggested power control scheme.

Incremental and adaptive clustering stream data over sliding window

Cluster analysis has played a key role in data stream understanding. The problem is difficult when the clustering task is considered in a sliding window model in which the requirement of outdated data elimination must be dealt with properly. We propose SWEM algorithm that is designed based on the Expectation Maximization technique to address these challenges. Equipped in SWEM is the capability to compute clusters incrementally using a small number of statistics summarized over the stream and the capability to adapt to the stream distribution’s changes. The feasibility of SWEM has been verified via a number of experiments and we show that it is superior than Clustream algorithm, for both synthetic and real datasets.

An efficient adaptive scheduling policy for high-performance computing

The advent of commodity-based high-performance clusters has raised parallel and distributed computing to a new level. However, in order to achieve the best possible performance improvements for large-scale computing problems as well as good resource utilization, efficient resource management and scheduling is required. This paper proposes a new two-level adaptive space-sharing scheduling policy for non-dedicated heterogeneous commodity-based high-performance clusters. Using trace-driven simulation, the performance of the proposed scheduling policy is compared with existing adaptive space-sharing policies. Results of the simulation show that the proposed policy performs substantially better than the existing policies.

Highly concentrated salt solutions : molecular dynamics simulations of structure and transport

Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pairs become more prevalent, regardless of solvent strength. An examination of the temperature dependence of the potential of mean force demonstrates the entropic nature of this effect. The transport properties calculated in the simulations are dependent on the balance between solvent dielectric constant and ion charge. In systems with a large solvent dipole moment, the ions appear to be independently mobile, and deviations from Nernst–Einstein behavior are small. In systems of smaller solvent dipole moment or greater ion charge, the ions form clusters, and large deviations from Nernst–Einstein behavior are observed.

Ion clustering in molecular dynamics simulations of sodium iodide solutions

Model systems of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied in order to investigate the structural and dynamic properties of ionic solutions in small and polymeric ethers. Full molecular dynamics simulations were performed at a range of different salt concentrations. An algorithm was designed which assigns ions to clusters and then calculates all the terms which contribute to ionic conductivity. In dilute solutions, free ions are the most common ionic species, followed by ion pairs. As the concentration increases, pairs become the most common species, with significant concentrations of clusters with 3 through 6 ions. Changing the solvent from dimethyl ether to glyme significantly decreases the ion clustering due to the chelate effect in which the two oxygens on a solvent stabilize an associated cation. The conductivity in stable systems is shown to be primarily the result of the movement of free ions and the relative movement of ions within neutral pairs. The Nernst-Einstein relation, commonly used in the discussion of polymer electrolytes, is shown to be inadequate to quantitatively describe conductivity in the model systems.

The dynamics of brand equity, co-branding and sponsorship in professional sports

Globalisation has been one of the most significant determinants of growth in the sports industry worldwide, especially with the increasing importance of brand creation, brand awareness, brand image, brand identity and brand equity. Professional sports teams have become top sports brands through leverage with major company sponsors. Sports marketers have had to become much more entrepreneurial to create competitive advantage for sports organisations and deliver relationship value to consumers. Company sponsorships are prominent drivers of brand strategy around the world. They help create an extended consumer experience and are becoming a strategic vehicle for creating co-branding partnerships between sports organisations and multinational companies. This study reports data from a survey of the top marketing and communications executives in sports and company organisations in New Zealand and as well as a qualitative content analysis of core documents and websites. The study provides insights for sports marketers seeking to: use sponsorship as a prominent driver of brand strategy; employ co-branding as a strategy to create an extended consumer experience; build strong brands through efficient co-branding articulation strategies. The study also provides recommendations for sports organisations and companies to formulate their marketing communications and brand strategies from the perspective of a co-branding relationship.

A microscopic competition model and its dynamics analysis on network attacks

Modeling network traffic has been a critical task in the development of Internet. Attacks and defense are prevalent in the current Internet. Traditional network models such as Poisson-related models do not consider the competition behaviors between the attack and defense parties. In this paper, we present a microscopic competition model to analyze the dynamics among the nodes, benign or malicious, connected to a router, which compete for the bandwidth. The dynamics analysis demonstrates that the model can well describe the competition behavior among normal users and attackers. Based on this model, an anomaly attack detection method is presented. The method is based on the adaptive resonance theory, which is used to learn the model by normal traffic data. The evaluation shows that it can effectively detect the network attacks.

Satellite tracking large numbers of individuals to infer population level dispersal and core areas for the protection of an endangered species

Aim: Tracking the dispersal patterns and habitat use of migratory species is necessary to delineate optimal areas for protection, with large sample sizes being more representative of the population. Here, we examine the dispersal patterns of a key Mediterranean loggerhead turtle (Caretta caretta) breeding population to identify priority foraging sites for protection. Location: Zakynthos Island, Greece and the wider Mediterranean. Method: We examined the dispersal patterns and foraging sites of 75 adult loggerheads (n = 38 males and 37 females) tracked from the breeding area of Zakynthos Island (Greece) from 2004 to 2011. We then combined our data with published sea turtle literature to identify key foraging sites for protection. Results: While both males and females exhibited similar dispersal patterns, about 25% males remained < 100 km of Zakynthos, whereas all females (except one) migrated > 200 km. Integration of our data with the wider literature isolated 10 core sites in proximity to existing protected areas, which could potentially protect 64% of the Zakynthos population, while five sites support individuals from at least 10 other loggerhead breeding populations. Main conclusions: Due to the widespread availability of neritic foraging grounds across the Mediterranean, sea turtles from Zakynthos exhibit disparate dispersal patterns. However, protecting only a few objectively defined important sites can encompass a large proportion of the foraging areas used and hence have considerable conservation benefit.

Uplink power control via adaptive Hidden-Markov-Model-Based pathloss estimation

Dynamic variations in channel behavior is considered in transmission power control design for cellular radio systems. It is well known that power control increases system capacity, improves Quality of Service (QoS), and reduces multiuser interference. In this paper, an adaptive power control design based on the identification of the underlying pathloss dynamics of the fading channel is presented. Formulating power control decisions based on the measured received power levels allows modeling the fading channel pathloss dynamics in terms of a Hidden Markov Model (HMM). Applying the online HMM identification algorithm enables accurate estimation of the real pathloss ensuring efficient performance of the suggested power control scheme.