First-principle studies of the formation and diffusion of hydrogen vacancies in magnesium hydride

Ab initio density functional theory (DFT) calculations are performed to study the formation and diffusion of hydrogen vacancies on MgH2(110) surface and in bulk. We find that the formation energies for a single H-vacancy increase slightly from the surface to deep layers. The energies for creating adjacent surface divancacies at two inplane sites and at an inplane and a bridge site are even smaller than that for the formation of a single H-vacancy, a fact that is attributed to the strong vacancy−vacancy interactions. The diffusion of an H-vacancy from an in-plane site to a bridge site on the surface has the smallest activation barrier calculated at 0.15 eV and should be fast at room temperature. The activation barriers computed for H-vacancy diffusion from the surface into sublayers are all less than 0.70 eV, which is much smaller than the activation energy for desorption of hydrogen on the MgH2(110) surface (1.78−2.80 eV/H2). This suggests that surface desorption is more likely than vacancy diffusion to be rate determining, such that finding effective catalyst on the MgH2 surface to facilitate desorption will be very important for improving overall dehydrogenation performance.

First-principle study of adsorption of hydrogen on ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

The Convergence Review and the principle of Australians' access to and opportunities for participation

The recent Australian Convergence Review’s second principle states: “Australians should have access to and opportunities for participation in a diverse mix of services, voices, views and information”. However, in failing to define its own use and understanding of the terms ‘access’ and ‘participation’ the Convergence Review exposes itself to criticism. These terms would no doubt be made unambiguously clear should the Review’s recommendations move towards policy, and this paper contributes to this discussion by framing access and participation, from the perspective of the ‘produser’ (Bruns, 2008), around three separate but related issues: the failure to frame the discussion that will be undertaken by the Australian Law Reform Commission’s 2012 2013 Copyright Inquiry; the prioritising of the market over and above media accountability and the health of the public sphere; and the missed opportunity to develop a national framework for digital literacy and advanced digital citizenry.

Tax and equality in 1972: The case of Lodge v FCT

This paper is part of a larger project described at http://www.law.uq.edu.au/australian-feminist-judgments-project as follows: This project draws its inspiration from two significant recent developments in law and feminist scholarship. The first has been the emergence in Canada and the UK of feminist judgment-writing projects, in which feminist academics, lawyers and activists have written alternative judgments in a series of legal cases, imagining the different decision that might have been made by a feminist judge hearing the case. The second has been the incremental shift in recent years in the number of women judges and Magistrates presiding in courts and tribunals throughout Australia. As part of this project, a group of scholars will write alternative feminist judgments. This paper is one of the alternative feminist judgements. The case used for this discussion is Lodge v Federal Commissioner of Tax [1972] HCA 49. In that case, a woman, earning income by way of commission in her occupation as a law costs clerk, which she carried out at her home, claimed to deduct from her assessable income child care fees that enabled her to devote time and attention to her work. The High Court held that no right to a deduction had arisen. It found that, although the purpose of the expenditure was for gaining assessable income, it did not take place in, or in the course of, preparing bills of cost. Further, the expenditure was of a ‘private or domestic’ nature. This seminal taxation decision, which prevents deductions for childcare, has broad financial ramifications for workers in the home and those with childcare responsibilities. It designates childcare duties as ‘private’, notwithstanding the need for these in order, particularly for women, to work in the public sphere.

Principle components analysis with covariance matrix on regional differences for mortality and percentages of cancers in Shandong province [山东省恶性肿瘤死亡率和构成比地区差异协方差矩阵主成分分析]

Objective To explore the characteristics of regional distribution of cancer deaths in Shandong Province with the principle components analysis. Methods The principle components analysis with co-variance matrix for age-adjusted mortality rates and percentages of 20 types of cancer in 22 counties （cities） were carried out using SAS Software. Results Over 90% of the total information could be reflected by the top 3 principle components and the first principle component alone represented more than half of the overall regional variances. The first component mainly reflected the area differences of esophageal cancer. The second component mainly reflected the area differences of lung cancer， stomach cancer and liver cancer. The value of the first principal component scores showed a clear trend that the west areas possessed higher values and the east the lower values. Based on the top two components，the 22 counties （cities） could be divided into several geographical clusters. Conclusion The overall difference of regional distribution of cancers in Shandong is dominated by several major cancers including esophageal cancer， lung cancer， stomach cancer and liver cancer. Among them，esophageal cancer makes the largest contribution. If the range of counties （cities） analyzed could be further widened， the characteristics of regional distribution of cancer mortality would be better examined. Abstract in Chinese 目的 利用主成分分析探讨山东省恶性肿瘤死亡的地区分布特征. 方法 利用SAS软件对山东省22个县市区2004～2006午的20种恶性肿瘤标化死亡率和构成比分别进行协方差矩阵主成分分析. 结果 前3个主成分就反映了总体差异90%以上的信息,其中仅第1主成分就提供了总体差异一半以上的信息.第1主成分主要反映了食管癌的地区差异,第2主成分主要反映肺癌的地区差异,兼顾胃癌和肝癌.各地区第1主成分得分呈现西高东低的趋势,根据第1和第2主成分可以将调查地区分为若干类别,表现为明显的地理聚集性. 结论 山东省各地区恶性肿瘤死亡的总体差异主要取决于少数高发肿瘤,包括食管癌、肺癌、胃癌、肝癌等,其中以食管癌地位最为突出.如能进一步扩大分析范围,可更好地查明恶性肿瘤死亡的地区特征.

Equity and Trusts in Principle [3rd ed.]

Equity and Trusts : in Principle, 3rd edition is updated and revised throughout. It addresses the principles of equity and trusts and provides a clear analysis of this area.

Electrocatalytically switchable CO2 capture : first principle computational exploration of carbon nanotubes with pyridinic nitrogen

Carbon nanotubes with specific nitrogen doping are proposed for controllable, highly selective, and reversible CO2 capture. Using density functional theory incorporating long-range dispersion corrections, we investigated the adsorption behavior of CO2 on (7,7) single-walled carbon nanotubes (CNTs) with several nitrogen doping configurations and varying charge states. Pyridinic-nitrogen incorporation in CNTs is found to induce an increasing CO2 adsorption strength with electron injecting, leading to a highly selective CO2 adsorption in comparison with N2. This functionality could induce intrinsically reversible CO2 adsorption as capture/release can be controlled by switching the charge carrying state of the system on/off. This phenomenon is verified for a number of different models and theoretical methods, with clear ramifications for the possibility of implementation with a broader class of graphene-based materials. A scheme for the implementation of this remarkable reversible electrocatalytic CO2-capture phenomenon is considered.

Short-term traffic volume forecasting : a k-nearest neighbor approach enhanced by constrained linearly sewing principle component algorithm

To enhance the performance of the k-nearest neighbors approach in forecasting short-term traffic volume, this paper proposed and tested a two-step approach with the ability of forecasting multiple steps. In selecting k-nearest neighbors, a time constraint window is introduced, and then local minima of the distances between the state vectors are ranked to avoid overlappings among candidates. Moreover, to control extreme values’ undesirable impact, a novel algorithm with attractive analytical features is developed based on the principle component. The enhanced KNN method has been evaluated using the field data, and our comparison analysis shows that it outperformed the competing algorithms in most cases.

The role of common but differentiated responsibility in the 2020 climate regime

The principle of common but differentiated responsibility (CBDR) will play a role in the 2020 Climate Regime. This Article starts by examining differential treatment within the international legal order, finding that it is ethically and practically difficult to implement an international climate instrument based on formal equality. There is evidence of state parties accepting differential responsibilities in a number of areas within the international legal order and the embedding of CBDR in the United Nations Framework Convention on Climate Change (UNFCCC), means that that differential commitments will lie at the heart of the 2020 climate regime. The UNFCCC applies the implementation method of differentiation, while the Kyoto Protocol applies both the obligation and implementation method of differentiation. It is suggested that the implementation model will be the differentiation model retained in the 2020 climate agreement. The Parties’ submissions under the Durban Platform are considered in order to gain an understanding of their positions on CBDR. While there are areas of contention including the role of principles in shaping obligations and the ongoing legal status of Annex I and Non-Annex I distinction, there is broad consensus among the parties in favour of differentiation by implementation with developed and major economies undertaking Quantified Emission Limitation and Reduction Objectives (economy wide targets) and developing countries that are not major economies undertaking sectoral targets.

Using the quantum probability ranking principle to rank interdependent documents

A known limitation of the Probability Ranking Principle (PRP) is that it does not cater for dependence between documents. Recently, the Quantum Probability Ranking Principle (QPRP) has been proposed, which implicitly captures dependencies between documents through “quantum interference”. This paper explores whether this new ranking principle leads to improved performance for subtopic retrieval, where novelty and diversity is required. In a thorough empirical investigation, models based on the PRP, as well as other recently proposed ranking strategies for subtopic retrieval (i.e. Maximal Marginal Relevance (MMR) and Portfolio Theory(PT)), are compared against the QPRP. On the given task, it is shown that the QPRP outperforms these other ranking strategies. And unlike MMR and PT, one of the main advantages of the QPRP is that no parameter estimation/tuning is required; making the QPRP both simple and effective. This research demonstrates that the application of quantum theory to problems within information retrieval can lead to significant improvements.

Developing the quantum probability ranking principle

In this work, we summarise the development of a ranking principle based on quantum probability theory, called the Quantum Probability Ranking Principle (QPRP), and we also provide an overview of the initial experiments performed employing the QPRP. The main difference between the QPRP and the classic Probability Ranking Principle, is that the QPRP implicitly captures the dependencies between documents by means of quantum interference". Subsequently, the optimal ranking of documents is not based solely on documents' probability of relevance but also on the interference with the previously ranked documents. Our research shows that the application of quantum theory to problems within information retrieval can lead to consistently better retrieval effectiveness, while still being simple, elegant and tractable.

The Australian mining industry and the ideal mining woman : mobilizing a public business case for gender equality

Despite ongoing ‘boom’ conditions in the Australian mining industry, women remain substantially and unevenly under-represented in the sector, as is the case in other resource-dependent countries. Building on the literature critiquing business-case rationales and strategies as a means to achieve women’s equality in the workplace, we examine the business case for employing more women as advanced by the Australian mining industry. Specifically, we apply a discourse analysis to seven substantial, publically-available documents produced by the industry’s national and state peak organizations between 2005 and 2013. Our study makes two contributions. First, we map the features of the business case at the sectoral rather than firm or workplace level and examine its public mobilization. Second, we identify the construction and deployment of a normative identity – ‘the ideal mining woman’ – as a key outcome of this business-case discourse. Crucially, women are therein positioned as individually responsible for gender equality in the workplace.

The Quantum Probability Ranking Principle for Information Retrieval

While the Probability Ranking Principle for Information Retrieval provides the basis for formal models, it makes a very strong assumption regarding the dependence between documents. However, it has been observed that in real situations this assumption does not always hold. In this paper we propose a reformulation of the Probability Ranking Principle based on quantum theory. Quantum probability theory naturally includes interference effects between events. We posit that this interference captures the dependency between the judgement of document relevance. The outcome is a more sophisticated principle, the Quantum Probability Ranking Principle, that provides a more sensitive ranking which caters for interference/dependence between documents’ relevance.

No worries – we’ll take care of it!! An examination into managing equality and inclusivity in multicultural Australia

This paper explores the various paths to equality and inclusivity developed in the past 40 years within the Australian workplace with a view to critically examining their capability of addressing diversity and equality within the cultural needs of a unique society. A society which struggles to overcome the tyranny of distance and a colonial past as it takes its place in the world as a global 1st world economy country in what is often considered ‘the global north’ despite its geographical location. Findings indicate that despite various legislative and non-legislative approaches including anti-discrimination; affirmative action; equal opportunity; managing diversity and more recently gender equality, the individual members of the many diverse groups in the Australian workplace still experience inferior work conditions and work opportunities.

Small firms and the challenge of equality, diversity and difference

Purpose The purpose of this paper is to introduce the papers contributing to this special issue and to locate them within the broader questions about the role of small firms in enabling or alleviating issues of equality, diversity, and difference for various groups in society. Design/methodology/approach The literature dealing with the issues of equality, diversity, and difference pertaining to the operation of and/or working in smaller firms was reviewed prior to drawing out the key points from the submitted papers and considering the contribution they make to this literature. Findings Overall, one's these five papers contribute to one's understanding of the issues facing those in business or self‐employment, working in small business or wanting to pursue enterprise. Originality/value Rarely are questions asked about the assumed role small firms play in mitigating social exclusion for a range of groups in society. By addressing questions which explore the challenge of equality, diversity, and difference for small business in their establishment, management, and effective operation using interdisciplinary frameworks and different methodologies, a better understanding of the role of small business in society can be developed.