An HIV epidemic is ready to emerge in the Philippines

Background: The state of the HIV epidemic in the Philippines has been described as "low and slow", which is in stark contrast to many other countries in the region. A review of the conditions for HIV spread in the Philippines is necessary. Methods: We evaluated the current epidemiology, trends in behaviour and public health response in the Philippines to identify factors that could account for the current HIV epidemic, as well as to review conditions that may be of concern for facilitating an emerging epidemic. Results: The past control of HIV in the Philippines cannot be attributed to any single factor, nor is it necessarily a result of the actions of the Filipino government or other stakeholders. Likely reasons for the epidemic's slow development include: the country's geography is complicated; injecting drug use is relatively uncommon; a culture of sexual conservatism exists; sex workers tend to have few clients; anal sex is relatively uncommon; and circumcision rates are relatively high. In contrast, there are numerous factors suggesting that HIV is increasing and ready to emerge at high rates, including: the lowest documented rates of condom use in Asia; increasing casual sexual activity; returning overseas Filipino workers from high-prevalence settings; widespread misconceptions about HIV/AIDS; and high needle-sharing rates among injecting drug users. There was a three-fold increase in the rate of HIV diagnoses in the Philippines between 2003 and 2008, and this has continued over the past year. HIV diagnoses rates have noticeably increased among men, particularly among bisexual and homosexual men (114% and 214% respective increases over 2003-2008). The average age of diagnosis has also significantly decreased, from approximately 36 to 29 years. Conclusions: Young adults, men who have sex with men, commercial sex workers, injecting drug users, overseas Filipino workers, and the sexual partners of people in these groups are particularly vulnerable to HIV infection. There is no guarantee that a large HIV epidemic will be avoided in the near future. Indeed, an expanding HIV epidemic is likely to be only a matter of time as the components for such an epidemic are already present in the Philippines.

An optimized online secondary path modeling method for single-channel feedback ANC systems

This paper proposes a new method for online secondary path modeling in feedback active noise control (ANC) systems. In practical cases, the secondary path is usually time varying. For these cases, online modeling of secondary path is required to ensure convergence of the system. In literature the secondary path estimation is usually performed offline, prior to online modeling, where in the proposed system there is no need for using offline estimation. The proposed method consists of two steps: a noise controller which is based on an FxLMS algorithm, and a variable step size (VSS) LMS algorithm which is used to adapt the modeling filter with the secondary path. In order to increase performance of the algorithm in a faster convergence and accurate performance, we stop the VSS-LMS algorithm at the optimum point. The results of computer simulation shown in this paper indicate effectiveness of the proposed method.

Nutritional analysis of gastric contents and body condition score at a single time point in feral horses in Australia

Objective: To determine the impact of a free-choice diet on nutritional intake and body condition of feral horses. Animals: Cadavers of 41 feral horses from 5 Australian locations. Procedures: Body condition score (BCS) was determined (scale of 1 to 9), and the stomach was removed from horses during postmortem examination. Stomach contents were analyzed for nutritional variables and macroelement and microelement concentrations. Data were compared among the locations and also compared with recommended daily intakes for horses. Results: Mean BCS varied by location; all horses were judged to be moderately thin. The BCS for males was 1 to 3 points higher than that of females. Amount of protein in the stomach contents varied from 4.3% to 14.9% and was significantly associated with BCS. Amounts of water-soluble carbohydrate and ethanol-soluble carbohydrate in stomach contents of feral horses from all 5 locations were higher than those expected for horses eating high-quality forage. Some macroelement and microelement concentrations were grossly excessive, whereas others were grossly deficient. There was no evidence of ill health among the horses. Conclusions and Clinical Relevance: Results suggested that the diet for several populations of feral horses in Australia appeared less than optimal. However, neither low BCS nor trace mineral deficiency appeared to affect survival of the horses. Additional studies on food sources in these regions, including analysis of water-soluble carbohydrate, ethanol-soluble carbohydrate, and mineral concentrations, are warranted to determine the provenance of such rich sources of nutrients. Determination of the optimal diet for horses may need revision.

Speaker diarization : "who spoke when"

Speaker diarization is the process of annotating an input audio with information that attributes temporal regions of the audio signal to their respective sources, which may include both speech and non-speech events. For speech regions, the diarization system also specifies the locations of speaker boundaries and assign relative speaker labels to each homogeneous segment of speech. In short, speaker diarization systems effectively answer the question of ‘who spoke when’. There are several important applications for speaker diarization technology, such as facilitating speaker indexing systems to allow users to directly access the relevant segments of interest within a given audio, and assisting with other downstream processes such as summarizing and parsing. When combined with automatic speech recognition (ASR) systems, the metadata extracted from a speaker diarization system can provide complementary information for ASR transcripts including the location of speaker turns and relative speaker segment labels, making the transcripts more readable. Speaker diarization output can also be used to localize the instances of specific speakers to pool data for model adaptation, which in turn boosts transcription accuracies. Speaker diarization therefore plays an important role as a preliminary step in automatic transcription of audio data. The aim of this work is to improve the usefulness and practicality of speaker diarization technology, through the reduction of diarization error rates. In particular, this research is focused on the segmentation and clustering stages within a diarization system. Although particular emphasis is placed on the broadcast news audio domain and systems developed throughout this work are also trained and tested on broadcast news data, the techniques proposed in this dissertation are also applicable to other domains including telephone conversations and meetings audio. Three main research themes were pursued: heuristic rules for speaker segmentation, modelling uncertainty in speaker model estimates, and modelling uncertainty in eigenvoice speaker modelling. The use of heuristic approaches for the speaker segmentation task was first investigated, with emphasis placed on minimizing missed boundary detections. A set of heuristic rules was proposed, to govern the detection and heuristic selection of candidate speaker segment boundaries. A second pass, using the same heuristic algorithm with a smaller window, was also proposed with the aim of improving detection of boundaries around short speaker segments. Compared to single threshold based methods, the proposed heuristic approach was shown to provide improved segmentation performance, leading to a reduction in the overall diarization error rate. Methods to model the uncertainty in speaker model estimates were developed, to address the difficulties associated with making segmentation and clustering decisions with limited data in the speaker segments. The Bayes factor, derived specifically for multivariate Gaussian speaker modelling, was introduced to account for the uncertainty of the speaker model estimates. The use of the Bayes factor also enabled the incorporation of prior information regarding the audio to aid segmentation and clustering decisions. The idea of modelling uncertainty in speaker model estimates was also extended to the eigenvoice speaker modelling framework for the speaker clustering task. Building on the application of Bayesian approaches to the speaker diarization problem, the proposed approach takes into account the uncertainty associated with the explicit estimation of the speaker factors. The proposed decision criteria, based on Bayesian theory, was shown to generally outperform their non- Bayesian counterparts.

Human single-stranded DNA binding proteins are essential for maintaining genomic stability

The double-stranded conformation of cellular DNA is a central aspect of DNA stabilisation and protection. The helix preserves the genetic code against chemical and enzymatic degradation, metabolic activation, and formation of secondary structures. However, there are various instances where single-stranded DNA is exposed, such as during replication or transcription, in the synthesis of chromosome ends, and following DNA damage. In these instances, single-stranded DNA binding proteins are essential for the sequestration and processing of single-stranded DNA. In order to bind single-stranded DNA, these proteins utilise a characteristic and evolutionary conserved single-stranded DNA-binding domain, the oligonucleotide/oligosaccharide-binding (OB)-fold. In the current review we discuss a subset of these proteins involved in the direct maintenance of genomic stability, an important cellular process in the conservation of cellular viability and prevention of malignant transformation. We discuss the central roles of single-stranded DNA binding proteins from the OB-fold domain family in DNA replication, the restart of stalled replication forks, DNA damage repair, cell cycle-checkpoint activation, and telomere maintenance.

Femininity, mental weakness and difference : male students account for anorexia nervosa in men

The purpose of this study was to examine how men account for the diagnosis in men of anorexia nervosa (AN), a condition commonly associated with women. Male students participated in focus group discussions of topics related to AN. Discussions were tape-recorded with participants' consent, transcribed, and then analyzed using discourse analysis. The participants spontaneously constructed AN as a female-specific condition. When asked to account for AN in men, they distanced AN from hegemonic masculinities in ways that sustained both dominant masculine identities and gender-specific constructions of AN. These findings show how issues of health and gender are interlinked in everyday understandings of AN. Future researchers might usefully consider how the construction of gender-specific illness implicates wider notions of both feminine and masculine gender identities.

Meal induced thermogenesis and appetite : methodological issues and responses to energy restriction

Diet Induced Thermogenesis (DIT) is the energy expended consequent to meal consumption, and reflects the energy required for the processing and digestion of food consumed throughout each day. Although DIT is the total energy expended across a day in digestive processes to a number of meals, most studies measure thermogenesis in response to a single meal (Meal Induced Thermogenesis: MIT) as a representation of an individual’s thermogenic response to acute food ingestion. As a component of energy expenditure, DIT may have a contributing role in weight gain and weight loss. While the evidence is inconsistent, research has tended to reveal a suppressed MIT response in obese compared to lean individuals, which identifies individuals with an efficient storage of food energy, hence a greater tendency for weight gain. Appetite is another factor regulating body weight through its influence on energy intake. Preliminary research has shown a potential link between MIT and postprandial appetite as both are responses to food ingestion and have a similar response dependent upon the macronutrient content of food. There is a growing interest in understanding how both MIT and appetite are modified with changes in diet, activity levels and body size. However, the findings from MIT research have been highly inconsistent, potentially due to the vastly divergent protocols used for its measurement. Therefore, the main theme of this thesis was firstly, to address some of the methodological issues associated with measuring MIT. Additionally this thesis aimed to measure postprandial appetite simultaneously to MIT to test for any relationships between these meal-induced variables and to assess changes that occur in MIT and postprandial appetite during periods of energy restriction (ER) and following weight loss. Two separate studies were conducted to achieve these aims. Based on the increasing prevalence of obesity, it is important to develop accurate methodologies for measuring the components potentially contributing to its development and to understand the variability within these variables. Therefore, the aim of Study One was to establish a protocol for measuring the thermogenic response to a single test meal (MIT), as a representation of DIT across a day. This was done by determining the reproducibility of MIT with a continuous measurement protocol and determining the effect of measurement duration. The benefit of a fixed resting metabolic rate (RMR), which is a single measure of RMR used to calculate each subsequent measure of MIT, compared to separate baseline RMRs, which are separate measures of RMR measured immediately prior to each MIT test meal to calculate each measure of MIT, was also assessed to determine the method with greater reproducibility. Subsidiary aims were to measure postprandial appetite simultaneously to MIT, to determine its reproducibility between days and to assess potential relationships between these two variables. Ten healthy individuals (5 males, 5 females, age = 30.2 ± 7.6 years, BMI = 22.3 ± 1.9 kg/m2, %Fat Mass = 27.6 ± 5.9%) undertook three testing sessions within a 1-4 week time period. During the first visit, participants had their body composition measured using DXA for descriptive purposes, then had an initial 30-minute measure of RMR to familiarise them with the testing and to be used as a fixed baseline for calculating MIT. During the second and third testing sessions, MIT was measured. Measures of RMR and MIT were undertaken using a metabolic cart with a ventilated hood to measure energy expenditure via indirect calorimetry with participants in a semi-reclined position. The procedure on each MIT test day was: 1) a baseline RMR measured for 30 minutes, 2) a 15-minute break in the measure to consume a standard 576 kcal breakfast (54.3% CHO, 14.3% PRO, 31.4% FAT), comprising muesli, milk toast, butter, jam and juice, and 3) six hours of measuring MIT with two, ten-minute breaks at 3 and 4.5 hours for participants to visit the bathroom. On the MIT test days, pre and post breakfast then at 45-minute intervals, participants rated their subjective appetite, alertness and comfort on visual analogue scales (VAS). Prior to each test, participants were required to be fasted for 12 hours, and have undertaken no high intensity physical activity for the previous 48 hours. Despite no significant group changes in the MIT response between days, individual variability was high with an average between-day CV of 33%, which was not significantly improved by the use of a fixed RMR to 31%. The 95% limits of agreements which ranged from 9.9% of energy intake (%EI) to -10.7%EI with the baseline RMRs and between 9.6%EI to -12.4%EI with the fixed RMR, indicated very large changes relative to the size of the average MIT response (MIT 1: 8.4%EI, 13.3%EI; MIT 2: 8.8%EI, 14.7%EI; baseline and fixed RMRs respectively). After just three hours, the between-day CV with the baseline RMR was 26%, which may indicate an enhanced MIT reproducibility with shorter measurement durations. On average, 76, 89, and 96% of the six-hour MIT response was completed within three, four and five hours, respectively. Strong correlations were found between MIT at each of these time points and the total six-hour MIT (range for correlations r = 0.990 to 0.998; P < 0.01). The reproducibility of the proportion of the six-hour MIT completed at 3, 4 and 5 hours was reproducible (between-day CVs ≤ 8.5%). This indicated the suitability to use shorter durations on repeated occasions and a similar percent of the total response to be completed. There was a lack of strong evidence of any relationship between the magnitude of the MIT response and subjective postprandial appetite. Given a six-hour protocol places a considerable burden on participants, these results suggests that a post-meal measurement period of only three hours is sufficient to produce valid information on the metabolic response to a meal. However while there was no mean change in MIT between test days, individual variability was large. Further research is required to better understand which factors best explain the between-day variability in this physiological measure. With such a high prevalence of obesity, dieting has become a necessity to reduce body weight. However, during periods of ER, metabolic and appetite adaptations can occur which may impede weight loss. Understanding how metabolic and appetite factors change during ER and weight loss is important for designing optimal weight loss protocols. The purpose of Study Two was to measure the changes in the MIT response and subjective postprandial appetite during either continuous (CONT) or intermittent (INT) ER and following post diet energy balance (post-diet EB). Thirty-six obese male participants were randomly assigned to either the CONT (Age = 38.6 ± 7.0 years, weight = 109.8 ± 9.2 kg, % fat mass = 38.2 ± 5.2%) or INT diet groups (Age = 39.1 ± 9.1 years, weight = 107.1 ± 12.5 kg, % fat mass = 39.6 ± 6.8%). The study was divided into three phases: a four-week baseline (BL) phase where participants were provided with a diet to maintain body weight, an ER phase lasting either 16 (CONT) or 30 (INT) weeks, where participants were provided with a diet which supplied 67% of their energy balance requirements to induce weight loss and an eight-week post-diet EB phase, providing a diet to maintain body weight post weight loss. The INT ER phase was delivered as eight, two-week blocks of ER interspersed with two-week blocks designed to achieve weight maintenance. Energy requirements for each phase were predicted based on measured RMR, and adjusted throughout the study to account for changes in RMR. All participants completed MIT and appetite tests during BL and the ER phase. Nine CONT and 15 INT participants completed the post-diet EB MIT and 14 INT and 15 CONT participants completed the post-diet EB appetite tests. The MIT test day protocol was as follows: 1) a baseline RMR measured for 30 minutes, 2) a 15-minute break in the measure to consume a standard breakfast meal (874 kcal, 53.3% CHO, 14.5% PRO, 32.2% FAT), and 3) three hours of measuring MIT. MIT was calculated as the energy expenditure above the pre-meal RMR. Appetite test days were undertaken on a separate day using the same 576 kcal breakfast used in Study One. VAS were used to assess appetite pre and post breakfast, at one hour post breakfast then a further three times at 45-minute intervals. Appetite ratings were calculated for hunger and fullness as both the intra-meal change in appetite and the AUC. The three-hour MIT response at BL, ER and post-diet EB respectively were 5.4 ± 1.4%EI, 5.1 ± 1.3%EI and 5.0 ± 0.8%EI for the CONT group and 4.4 ± 1.0%EI, 4.7 ± 1.0%EI and 4.8 ± 0.8%EI for the INT group. Compared to BL, neither group had significant changes in their MIT response during ER or post-diet EB. There were no significant time by group interactions (p = 0.17) indicating a similar response to ER and post-diet EB in both groups. Contrary to what was hypothesised, there was a significant increase in postprandial AUC fullness in response to ER in both groups (p < 0.05). However, there were no significant changes in any of the other postprandial hunger or fullness variables. Despite no changes in MIT in both the CONT or INT group in response to ER or post-diet EB and only a minor increase in postprandial AUC fullness, the individual changes in MIT and postprandial appetite in response to ER were large. However those with the greatest MIT changes did not have the greatest changes in postprandial appetite. This study shows that postprandial appetite and MIT are unlikely to be altered during ER and are unlikely to hinder weight loss. Additionally, there were no changes in MIT in response to weight loss, indicating that body weight did not influence the magnitude of the MIT response. There were large individual changes in both variables, however further research is required to determine whether these changes were real compensatory changes to ER or simply between-day variation. Overall, the results of this thesis add to the current literature by showing the large variability of continuous MIT measurements, which make it difficult to compare MIT between groups and in response to diet interventions. This thesis was able to provide evidence to suggest that shorter measures may provide equally valid information about the total MIT response and can therefore be utilised in future research in order to reduce the burden of long measurements durations. This thesis indicates that MIT and postprandial subjective appetite are most likely independent of each other. This thesis also shows that, on average, energy restriction was not associated with compensatory changes in MIT and postprandial appetite that would have impeded weight loss. However, the large inter-individual variability supports the need to examine individual responses in more detail.

Program-level support for protecting an application from untrustworthy components

Many software applications extend their functionality by dynamically loading executable components into their allocated address space. Such components, exemplified by browser plugins and other software add-ons, not only enable reusability, but also promote programming simplicity, as they reside in the same address space as their host application, supporting easy sharing of complex data structures and pointers. However, such components are also often of unknown provenance and quality and may be riddled with accidental bugs or, in some cases, deliberately malicious code. Statistics show that such component failures account for a high percentage of software crashes and vulnerabilities. Enabling isolation of such fine-grained components is therefore necessary to increase the stability, security and resilience of computer programs. This thesis addresses this issue by showing how host applications can create isolation domains for individual components, while preserving the benefits of a single address space, via a new architecture for software isolation called LibVM. Towards this end, we define a specification which outlines the functional requirements for LibVM, identify the conditions under which these functional requirements can be met, define an abstract Application Programming Interface (API) that encompasses the general problem of isolating shared libraries, thus separating policy from mechanism, and prove its practicality with two concrete implementations based on hardware virtualization and system call interpositioning, respectively. The results demonstrate that hardware isolation minimises the difficulties encountered with software based approaches, while also reducing the size of the trusted computing base, thus increasing confidence in the solution’s correctness. This thesis concludes that, not only is it feasible to create such isolation domains for individual components, but that it should also be a fundamental operating system supported abstraction, which would lead to more stable and secure applications.

The contribution of psychosocial factors to socioeconomic differences in food purchasing

In developed countries the relationship between socioeconomic position (SEP) and health is unequivocal. Those who are socioeconomically disadvantaged are known to experience higher morbidity and mortality from a range of chronic diet-related conditions compared to those of higher SEP. Socioeconomic inequalities in diet are well established. Compared to their more advantaged counterparts, those of low SEP are consistently found to consume diets less consistent with dietary guidelines (i.e. higher in fat, salt and sugar and lower in fibre, fruit and vegetables). Although the reasons for dietary inequalities remain unclear, understanding how such differences arise is important for the development of strategies to reduce health inequalities. Both environmental (e.g. proximity of supermarkets, price, and availability of foods) and psychosocial (e.g. taste preference, nutrition knowledge) influences are proposed to account for inequalities in food choices. Although in the United States (US), United Kingdom (UK), and parts of Australia, environmental factors are associated with socioeconomic differences in food choices, these factors do not completely account for the observed inequalities. Internationally, this context has prompted calls for further exploration of the role of psychological and social factors in relation to inequalities in food choices. It is this task that forms the primary goal of this PhD research. In the small body of research examining the contribution of psychosocial factors to inequalities in food choices, studies have focussed on food cost concerns, nutrition knowledge or health concerns. These factors are generally found to be influential. However, since a range of psychosocial factors are known determinants of food choices in the general population, it is likely that a range of factors also contribute to inequalities in food choices. Identification of additional psychosocial factors of relevance to inequalities in food choices would provide new opportunities for health promotion, including the adaption of existing strategies. The methodological features of previous research have also hindered the advancement of knowledge in this area and a lack of qualitative studies has resulted in a dearth of descriptive information on this topic. This PhD investigation extends previous research by assessing a range of psychosocial factors in relation to inequalities in food choices using both quantitative and qualitative techniques. Secondary data analyses were undertaken using data obtained from two Brisbane-based studies, the Brisbane Food Study (N=1003, conducted in 2000), and the Sixty Families Study (N=60, conducted in 1998). Both studies involved main household food purchasers completing an interviewer-administered survey within their own home. Data pertaining to food-purchasing, and psychosocial, socioeconomic and demographic characteristics were collected in each study. The mutual goals of both the qualitative and quantitative phases of this investigation were to assess socioeconomic differences in food purchasing and to identify psychosocial factors relevant to any observed differences. The quantitative methods then additionally considered whether the associations examined differed according to the socioeconomic indicator used (i.e. income or education). The qualitative analyses made a unique contribution to this project by generating detailed descriptions of socioeconomic differences in psychosocial factors. Those with lower levels of income and education were found to make food purchasing choices less consistent with dietary guidelines compared to those of high SEP. The psychosocial factors identified as relevant to food-purchasing inequalities were: taste preferences, health concerns, health beliefs, nutrition knowledge, nutrition concerns, weight concerns, nutrition label use, and several other values and beliefs unique to particular socioeconomic groups. Factors more tenuously or inconsistently related to socioeconomic differences in food purchasing were cost concerns, and perceived adequacy of the family diet. Evidence was displayed in both the quantitative and qualitative analyses to suggest that psychosocial factors contribute to inequalities in food purchasing in a collective manner. The quantitative analyses revealed that considerable overlap in the socioeconomic variation in food purchasing was accounted for by key psychosocial factors of importance, including taste preference, nutrition concerns, nutrition knowledge, and health concerns. Consistent with these findings, the qualitative transcripts demonstrated the interplay between such influential psychosocial factors in determining food-purchasing choices. The qualitative analyses found socioeconomic differences in the prioritisation of psychosocial factors in relation to food choices. This is suggestive of complex cultural factors that distinguish advantaged and disadvantaged groups and result in socioeconomically distinct schemas related to health and food choices. Compared to those of high SEP, those of lower SEP were less likely to indicate that health concerns, nutrition concerns, or food labels influenced food choices, and exhibited lower levels of nutrition knowledge. In the absence of health or nutrition-related concerns, taste preferences tended to dominate the food purchasing choices of those of low SEP. Overall, while cost concerns did not appear to be a main determinant of socioeconomic differences in food purchasing, this factor had a dominant influence on the food choices of some of the most disadvantaged respondents included in this research. The findings of this study have several implications for health promotion. The integrated operation of psychosocial factors on food purchasing inequalities indicates that multiple psychosocial factors may be appropriate to target in health promotion. It also seems possible that the inter-relatedness of psychosocial factors would allow health promotion targeting a single psychosocial factor to have a flow-on affect in terms of altering other influential psychosocial factors. This research also suggests that current mass marketing approaches to health promotion may not be effective across all socioeconomic groups due to differences in the priorities and main factors of influence in food purchasing decisions across groups. In addition to the practical recommendations for health promotion, this investigation, through the critique of previous research, and through the substantive study findings, has highlighted important methodological considerations for future research. Of particular note are the recommendations pertaining to the selection of socioeconomic indicators, measurement of relevant constructs, consideration of confounders, and development of an analytical approach. Addressing inequalities in health has been noted as a main objective by many health authorities and governments internationally. It is envisaged that the substantive and methodological findings of this thesis will make a useful contribution towards this important goal.

Influence of drying conditions on the moisture diffusion during single stage and two stage fluidized bed drying of bovine intestine for pet food

Bovine intestine samples were heat pump fluidized bed dried at atmospheric pressure and at temperatures below and above the material freezing points equipped with a continuous monitoring system. The investigation of the drying characteristics has been conducted in the temperature range -10~25oC and the airflow in the range 1.5~2.5 m/s. Some experiments were conducted as a single temperature drying experiments and others as two stage drying experiments employing two temperatures. An Arrhenius-type equation was used to interpret the influence of the drying air parameters on the effective diffusivity, calculated with the method of slopes in terms of energy activation, and this was found to be sensitivity of the temperature. The effective diffusion coefficient of moisture transfer was determined by Fickian method using uni-dimensional moisture movement in both moisture, removal by evaporation and combined sublimation and evaporation. Correlations expressing the effective moisture diffusivity and drying temperature are reported.

Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes : A density functional theory study

Amonia borane (AB) has been identified as a potential candidate highcapacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorption are linked by a low energy barrier, such that the chemisorbed state is accessible and thermodynamically favored at low temperatures. In contrast, N2 is found only to form a physisorbed complex with the AlN nanotube, suggesting the potential application of aluminium nitride based materials for CO2 fixation. The effect of nanotube diameter on gas adsorption properties is also discussed. The diameter is found to have an important effect on the chemisorption of CO2, but has little effect on the physisorption of either CO2 or N2.

Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory

The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AlN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N2, for which only a physisorption structure is found. Transition-state searches imply a low energy barrier between the physisorption and chemisorption states for CO2 such that the latter is accessible and thermodynamically favored at room temperature. The effective binding energy of the optimized chemisorption structure is apparently larger than those for other CO2 adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.

Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction

We predict here from first-principle calculations that finite-length (n,0) single walled carbon nanotubes (SWCNTs) with H-termination at the open ends displaying antiferromagnetic coupling when n is greater than 6. An opposite local gating effect of the spin states, i.e., half metallicity, is found under the influence of an external electric field along the direction of tube axis. Remarkably, boron doping of unpassivated SWCNTs at both zigzag edges is found to favor a ferromagnetic ground state, with the B-doped tubes displaying half-metallic behavior even in the absence of an electric field. Aside of the intrinsic interest of these results, an important avenue for development of CNT-based spintronic is suggested.

Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences : A computational study

The sidewall additions of diazomethane to (n, n), n = 3–10 armchair single-walled carbon nanotubes (SWCNTs) on two different orientations of C–C bonds have been studied using the ONIOM(B3LYP/6-31G(d):PM3) approach. The binding energies of SWCNTs complexes with CH2N2, CH2 and their transition-state structures were computed at the B3LYP/6-31G(d) level. The effects of diameters of armchair SWCNTs on their binding energies were studied. Relative reactivities of all the SWCNTs and their complexes based on their frontier orbital energies gaps are reported.