Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms

Reduced-size polarized (ZmPolX) basis sets are developed for the second-row atoms X = Si, P, S, and Cl. The generation of these basis sets follows from a simple physical model of the polarization effect of the external electric field which leads to highly compact polarization functions to be added to the chosen initial basis set. The performance of the ZmPolX sets has been investigated in calculations of molecular dipole moments and polarizabilities. Only a small deterioration of the quality of the calculated molecular electric properties has been found. Simultaneously the size of the present reduced-size ZmPolX basis sets is about one-third smaller than that of the usual polarized (PolX) sets. This reduction considerably widens the range of applications of the ZmPolX sets in calculations of molecular dipole moments, dipole polarizabilities, and related properties.

Fragmentation and plasmid strand breaks in pure and gold-doped DNA irradiated by beams of fast hydrogen atoms

The results of an investigation into the damage caused to dry plasmid DNA after irradiation by fast (keV) hydrogen atoms are presented. Agarose gel electrophoresis was used to assess single and double strand break yields as a function of dose in dry DNA samples deposited on a mica substrate. Damage levels were observed to increase with beam energy. Strand break yields demonstrated a considerable dependence on sample structure and the method of sample preparation. Additionally, the effect of high-Z nanoparticles on damage levels was investigated by irradiating DNA samples containing controlled amounts of gold nanoparticles. In contrast to previous (photonic) studies, no enhancement of strand break yields was observed with the particles showing a slight radioprotective effect. A model of DNA damage as a function of dose has been constructed in terms of the probability for the creation of single and double strand breaks, per unit ion flux. This model provides quantitative conclusions about the effects of both gold nanoparticles and the different buffers used in performing the assays and, in addition, infers the proportion of multiply damaged fragments.

Theory of laser-driven double-ionization of atoms at Ti : sapphire laser wavelengths

Progress in the theoretical understanding of non-sequential double-ionization of atoms is reviewed from its beginnings with Kuchiev's work in the late 1980s and Corkum's work in the early 1990s to the present day. The crucial role of laboratory experiment as a persistent stimulus to theoretical endeavour is underlined but the predictive roles of simple, yet fundamental, theory and also of a full quantum mechanical description are not forgotten. A theoretical forward look is provided.

Luminescent ionogels based on europium-doped ionic liquids confined within silica-derived networks

Luminescent ionogels were prepared by doping an europium( III) tetrakis beta-diketonate complex into an imidazolium ionic liquid, followed by immobilization of the ionic liquid by confinement in a silica network. The ionogels were obtained by a non-hydrolytic method as perfect monoliths featuring both the transparency of silica and the ionic conductivity performances of ionic liquids. The ionogels contain 80 vol % of ionic liquid. The organic-inorganic hybrid materials showed a very intense red photoluminescence under ultraviolet irradiation. The red emission has a very high coloric purity.

Experimental observations of the stress regime in unsaturated compacted clay when laterally confined

Construction processes often involve reformation of the landscape, which will inevitably encompass compaction of artificially placed soils. A common application of fill materials is their use as backfill in many engineering applications, for example behind a retaining wall. The post-construction behaviour of clay fills is complex with respect to stresses and deformation when the fills become saturated over time. Heavily compacted fills swells significantly more than the lightly compacted fills. This will produce enhanced lateral stresses if the fill is laterally restrained. The work presented in this paper examines how the stress regime in unsaturated clay fills changes with wetting under laterally restrained conditions. Specimens of compacted kaolin, with different initial conditions, were wetted to various values of suction under zero lateral strain at constant net overburden pressure which allowed the concept of K _{0 (the ratio between the net horizontal stress and the net vertical stress) to be examined. Tests were also carried out to examine the traditional concept of the earth pressure coefficient ‘at rest' under loading and unloading and its likely effects on the stress–strain properties. The results have shown that the stress regime (i.e. the lateral stress) changes significantly during wetting under laterally restrained conditions. The magnitude of the change is affected by the initial condition of the soil. The results have also indicated that the earth pressure coefficient ‘at rest' during loading (under the normally consolidated condition) is unaffected by suction and such loading conditions inevitably lead to the development of anisotropic stress–strain properties}

Doppler cooling of gallium atoms: 2. Simulation in complex multilevel systems

This paper derives a general procedure for the numerical solution of the Lindblad equations that govern the coherences arising from multicoloured light interacting with a multilevel system. A systematic approach to finding the conservative and dissipative terms is derived and applied to the laser cooling of p-block elements. An improved numerical method is developed to solve the time-dependent master equation and results are presented for transient cooling processes. The method is significantly more robust, efficient and accurate than the standard method and can be applied to a broad range of atomic and molecular systems. Radiation pressure forces and the formation of dynamic dark states are studied in the gallium isotope 66Ga.

Confined Site Construction: Issues Regarding Implementation of Health and Safety

The objective of this paper is to identify the various managerial constraints, difficulties and issues encountered and resulting strategies adopted, to aid in the management of the various and often complex health and safety concerns, which occur within a confined construction site. This is achieved through classifying the various managerial burdens encountered with the numerous strategies adopted, to ensure the successful management of such confined environments within the realm of health and safety. Through an extensive literature review and detailed interviews, a comprehensive insight into the health and safety concerns within a confined construction site environment is portrayed. The leading managerial strategies to the management of health and safety on confined construction sites may be listed as follows; (1) Traffic Management Plan, (2) Effective Resource Management Plan, (3) Temporary Facilities Management Plan, (4) Safe System of Work Plan, (5) Site Safety Plan, (6) Design Site Layout, (7) Space Management Plan, (8) Effective Program Management, and (9) Space Scheduling. Based on the research, it can be concluded, that through effective management of these issues identified coupled with implementing the various strategies highlighted; successful management of health and safety within a confined construction site environment is attainable.

Low-energy positron interactions with atoms and molecules

This paper is a review of low-energy positron interactions with atoms and molecules. Processes of interest include elastic scattering, electronic and vibrational excitation, ionization, positronium formation and annihilation. An overview is presented of the currently available theoretical and experimental techniques to study these phenomena, including the use of trap-based positron beam sources to study collision processes with improved energy resolution. State-resolved measurements of electronic and vibrational excitation cross sections and measurement of annihilation rates in atoms and molecules as a function of incident positron energy are discussed. Where data are available, comparisons are made with analogous electron scattering cross sections. Resonance phenomena, common in electron scattering, appear to be less common in positron scattering. Possible exceptions include the sharp onsets of positron-impact electronic and vibrational excitation of selected molecules. Recent energy-resolved studies of positron annihilation in hydrocarbons containing more than a few carbon atoms provide direct evidence that vibrational Feshbach resonances underpin the anomalously large annihilation rates observed for many polyatomic species. We discuss open questions regarding this process in larger molecules, as well as positron annihilation in smaller molecules where the theoretical picture is less clear.

Positronium formation from valence and inner shells in noble gas atoms

When recent experimental positronium (Ps) formation cross sections in noble gases have been compared with the most up-to date theoretical studies, the agreement is qualitative, but not quantitative. In this paper we re-examine this process and show that at low energies Ps formation must be treated non-perturbatively. We also look at Ps formation with inner shell electrons.

Autopoiesis and the Home Confined Consumer: The Role of Personal Communities

Purpose – The purpose of this paper is to explore the consumption of a personal community and its role in the everyday life of the home-confined consumer. Design/methodology/approach – Using a Radical Constructivist approach, three cases of home confinement were explored in depth over a period of two years. Ongoing “conversations” captured the consumption experiences with personal communities. Findings – In relation to the home-confined context, the ability to attain individuality, empowerment and creativity are all heightened as a result of personal community construction. An underlying concern for home-confined consumers is their removal from independent living to institutionalized living, and, as a result the need to construct, manage and maintain a personal community is of major concern. Research limitations/implications – Although the study addresses a home-confined context, it is nevertheless reflective of concerns that are significant to all consumers, namely the attainment of individuality and independence irrespective of marginalization or not. Practical implications – The importance of a personal community in terms of both self-empowerment and self-identity with respect to marginalized groups and vulnerable individuals should not be underestimated. The supporting role of a personal community provides, in times of uncertainty, a framework to maintain self-identity and independence. Originality/value – This paper provides a better understanding of the role of a personal community in the consumption experiences of those consumers marginalized and vulnerable as a consequence of context. Home-confined consumers are “invisible” in the marketplace and the personal community is a means of redressing this imbalance by empowering such individuals.