Application of density functional theory to equilibrium adsorption of argon and nitrogen on amorphous silica surface

We present a new version of non-local density functional theory (NL-DFT) adapted to description of vapor adsorption isotherms on amorphous materials like non-porous silica. The novel feature of this approach is that it accounts for the roughness of adsorbent surface. The solid–fluid interaction is described in the same framework as in the case of fluid–fluid interactions, using the Weeks–Chandler–Andersen (WCA) scheme and the Carnahan–Starling (CS) equation for attractive and repulsive parts of the Helmholtz free energy, respectively. Application to nitrogen and argon adsorption isotherms on non-porous silica LiChrospher Si-1000 at their boiling points, recently published by Jaroniec and co-workers, has shown an excellent correlative ability of our approach over the complete range of pressures, which suggests that the surface roughness is mostly the reason for the observed behavior of adsorption isotherms. From the analysis of these data, we found that in the case of nitrogen adsorption short-range interactions between oxygen atoms on the silica surface and quadrupole of nitrogen molecules play an important role. The approach presented in this paper may be further used in quantitative analysis of adsorption and desorption isotherms in cylindrical pores such as MCM-41 and carbon nanotubes.

Van der Waals-corrected density functional theory: benchmarking for hydrogen-nanotube and nanotube-nanotube interactions

Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H-2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H-2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.

Features of nitrogen adsorption on nonporous carbon and silica surfaces in the framework of classical density functional theory

Equilibrium adsorption data of nitrogen on a series of nongraphitized carbon blacks and nonporous silica at 77 K were analyzed by means of classical density functional theory to determine the solid-fluid potential. The behavior of this potential profile at large distance is particularly considered. The analysis of nitrogen adsorption isotherms seems to indicate that the adsorption in the first molecular layer is localized and controlled mainly by short-range forces due to the surface roughness, crystalline defects, and functional groups. At distances larger than approximately 1.3-1.5 molecular diameters, the adsorption is nonlocalized and appears as a thickening of the adsorbed film with increasing bulk pressure in a relatively weak adsorption potential field. It has been found that the asymptotic decay of the potential obeys the power law with the exponent being -3 for carbon blacks and -4 for silica surface, which signifies that in the latter case the adsorption potential is mainly exerted by surface oxygen atoms. In all cases, the absolute value of the solid-fluid potential is much smaller than that predicted by the Lennard-Jones pair potential with commonly used solid-fluid molecular parameters. The effect of surface heterogeneity on the heat of adsorption is also discussed.

Across the dividing range - bridging the divides: Pharmacy opportunities across the hospital/community and inter-professional divides in rural and remote Australia

Rural and remote areas of Australia offer many opportunities for innovation in healthcare services. Some true healthcare 'network' models based around rural pharmacy can be established and evaluated. The lines between community and hospital pharmacy are often blurred and communication between health professionals enhanced. The blurring divide between hospital and community pharmacy in rural and remote areas has provided significant advances in practice. Projects have been set up to investigate the feasibility of community pharmacists integrating care for patients. These projects take advantage of the dual roles and the enhanced interaction between pharmacists and other health professionals in the bush. Opportunities for provision of clinical services beyond the traditional supply role have been taken in a number of remote communities

[0 0 1] zone-axis bright-field diffraction contrast from coherent Ge(Si) islands on Si(0 0 1): Dedicated to Professor Fang-hua Li on the occasion of her 70th birthday

Coherent Ge(Si)/Si(001) quantum dot islands grown by solid source molecular beam epitaxy at a growth temperature of 700degreesC were investigated using transmission electron microscopy working at 300 kV. The [001] zone-axis bright-field diffraction contrast images of the islands show strong periodicity with the change of the TEM sample substrate thickness and the period is equal to the effective extinction distance of the transmitted beam. Simulated images based on finite element models of the displacement field and using multi-beam dynamical diffraction theory show a high degree of agreement. Studies for a range of electron energies show the power of the technique for investigating composition segregation in quantum dot islands. (C) 2003 Elsevier B.V. All rights reserved.

Personal factors, communication and vision predict social participation in older adults

Social isolation is a predictor of morbidity and mortality in older people. Speech pathologists often consider that communication disabilities associated with normal ageing (sensory loss, language and discourse changes) contribute to social isolation. The aims of this study were to describe the functioning of older people using the International Classification of Functioning, Disability and Health (WHO, 2001) as a conceptual framework for language and sensory functioning, communicative activity, and social participation, and to explore the relationship between communication (both at an impairment level and an activity level), social participation and personal factors (demographics and emotional health). In a prospective study, 47 women and 28 men aged 62 to 98 years (mean=74 yrs) completed objective and subjective assessments of functioning and participation, and provided personal information. Assessments were individually conducted in a face- to-face interview situation with the primary researcher, who was a speech pathologist. Assessments revealed the sample had predominantly mild hearing and vision impairments, unimpaired naming ability, frequent involvement in a wide range of communication activities, and variable social network size and social activities participation. Social participation was shown to be associated with vision, communication activities, age, education and emotional health. Naming and hearing impairments were not reliable predictors of social participation. It was concluded that professionals interested in maintaining and improving social participation of older people could well consider these predictors in community-directed interventions. Speech pathologists should therefore promote older people's involvement in everyday communicative activities while also limiting the impact of communication-related impairments, so that social participation is maintained in our ageing population.

Collection, seminal characteristics and chilled storage of spermatozoa from three species of free-range flying fox (Pteropus spp.)

This study reports observations on the collection and characteristics of semen from free-range populations of flying fox in Brisbane, Australia. Semen was successfully recovered by electroejaculation from 107 of 115 wild flying foxes (Pteropus alecto, Pteropus poliocephalus and Pteropus scapulatus). A proportion of ejaculates collected from all three species contained seminal vesicle secretions, the incidence of which appeared related to breeding season. Ejaculate volume was small (5-160 mu L), requiring a specialised collection vessel and immediate extension to avoid desiccation. Sperm morphological abnormalities and characteristics are described for the first time. In two species (P. scapulatus and P. alecto), sperm quality varied with breeding season. Dilution in Tris-citratefructose buffer and subsequent incubation (37 degrees C) of Pteropus semen for 2-3 h appeared to have a negative impact on sperm motility and the percentage of sperm with intact plasma membranes and acrosomes and represents a concern for the potential development and use of assisted breeding technology in these species. Preliminary attempts to develop a short-term chilled preservation protocol for flying fox semen revealed that spenn viability (percentage motility and percentage live sperm with intact acrosomes) was significantly reduced after 102 h chilled storage at 5 degrees C; nevertheless, approximately 40% of the spermatozoa were still motile and contained intact acrosomes. Glycerol was neither protective nor detrimental to sperm survival during chilled storage. Microbial flora of the prepuce, urethra and semen of all species were isolated and their antibiotic susceptibility tested. Tetracycline, penicillin, ciprofloxacin, and ceftazidime were the most effective antibiotics in preventing growth of all identified bacteria; however, their effects on sperm survival were not investigated. (c) 2005 Elsevier Inc. All rights reserved.

Mobile message services and communications policy

Something of a design after-thought, mobile phone SMS (Short-Message Services) have been enthusiastically adopted by consumers worldwide, who have created a new text culture. SMS is now being deployed to provide a range of services and transactions, as well as playing a critical role in offering an interactive path for television broadcasting. In this paper we offer a case study of a lucrative, new industry developing internationally at the intersection of telecommunications, broadcasting, and information services—namely, premium rate SMS/MMS. To explore the issues at stake we focus on an Australian case study of policy responses to the development of premium rate mobile messaging services in the 2002-2005 period. In the first part, we give a brief history of premium rate telecommunications. Secondly, we characterise premium rate mobile message services and examine their emergence. Thirdly, we discuss the responses of Australian policy-makers and industry to these services. Fourthly, we place the Australian experience in international context, and indicate common issues. Finally, we draw some conclusions from the peregrinations of mobile message services for regulators grappling with communications policy frameworks.

Reduced between-hospital variation in short term survival after acute myocardial infarction: the result of improved cardiac care?

Objectives: To re-examine interhospital variation in 30 day survival after acute myocardial infarction ( AMI) 10 years on to see whether the appointment of new cardiologists and their involvement in emergency care has improved outcome after AMI. Design: Retrospective cohort study. Setting: Acute hospitals in Scotland. Participants: 61 484 patients with a first AMI over two time periods: 1988 - 1991; and 1998 - 2001. Main outcome measures: 30 day survival. Results: Between 1988 and 1991, median 30 day survival was 79.2% ( interhospital range 72.1 - 85.1%). The difference between highest and lowest was 13.0 percentage points ( age and sex adjusted, 12.1 percentage points). Between 1998 and 2001, median survival rose to 81.6% ( and range decreased to 78.0 - 85.6%) with a difference of 7.6 ( adjusted 8.8) percentage points. Admission hospital was an independent predictor of outcome at 30 days during the two time periods ( p< 0.001). Over the period 1988 - 1991, the odds ratio for death ranged, between hospitals, from 0.71 ( 95% confidence interval ( CI) 0.58 to 0.88) to 1.50 ( 95% CI 1.19 to 1.89) and for the period 1998 - 2001 from 0.82 ( 95% CI 0.60 to 1.13) to 1.46 ( 95% CI 1.07 to 1.99). The adjusted risk of death was significantly higher than average in nine of 26 hospitals between 1988 and 1991 but in only two hospitals between 1998 and 2001. Conclusions: The average 30 day case fatality rate after admission with an AMI has fallen substantially over the past 10 years in Scotland. Between-hospital variation is also considerably less notable because of better survival in the previously poorly performing hospitals. This suggests that the greater involvement of cardiologists in the management of AMI has paid dividends.

Frequency band selection of radars for buried object detection

Choice of the operational frequency is one of the most responsible parts of any radar design process. Parameters of radars for buried object detection (BOD) are very sensitive to both carrier frequency and ranging signal bandwidth. Such radars have a specific propagation environment with a strong frequency-dependent attenuation and, as a result, short operational range. This fact dictates some features of the radar's parameters: wideband signal-to provide a high range resolution (fractions of a meter) and a low carrier frequency (tens or hundreds megahertz) for deeper penetration. The requirement to have a wideband ranging signal and low carrier frequency are partly in contradiction. As a result, low-frequency (LF) ultrawide-band (UWB) signals are used. The major goal of this paper is to examine the influence of the frequency band choice on the radar performance and develop relevant methodologies for BOD radar design and optimization. In this article, high-efficient continuous wave (CW) signals with most advanced stepped frequency (SF) modulation are considered; however, the main conclusions can be applied to any kind of ranging signals.

The role of different sources of communication and trust in reducing change-related uncertainties during organisational change

The current paper presents a qualitadve study of the role of different sources of communicadon in reducing change-related uncertaintj' experienced by employees during organisadonal change. The paper examines the role of trust in influencing how employees' appraise informadon from different sources within organisadons. Interviews with 19 employees from a range of organisadons idendfy the different types of change-related uncertaindes experienced during change. In addidon, the different sources of communicadon utilised by employees are idendfied and the role each source plays in reducing the different t}'pes of uncertaint}' invesdgated. From employee responses it is evident that t)'pically supervisors are the best source of change informadon, while communicadon from senior management usually focuses on strategic issues. Employees indicate that communicadon with coworkers operates as a support mechanism providing an avenue to share grievances arising from the change. Finally, trust is idendfied as playing an important role in influencing who employees go to for informadon when experiencing uncertainty'. ImpUcadons for change management research in addidon to pracdcal implicadons are discussed.