Block bond-order potential as a convergent moments-based method

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.

Sustainable manufacture of insect repellents derived from Nepeta cataria

Malaria devastates sub-Saharan Africa; the World Health Organization (WHO) estimates that 212 million people contract malaria annually and that the plasmodium virus will kill 419 000 in 2017. The disease affects rural populations who have the least economic means to fight it. Impregnated mosquito nets have reduced the mortality rate but the Anopheles mosquitoes are changing their feeding patterns and have become more active at dusk and early morning rather than after 22h00 as an adaptation to the nets. Everyone is susceptible to the Anopheles at these times but infants and pregnant women are the most vulnerable to the disease. Plant-based mosquito repellents are as effective as synthetic repellents that protect people from bites. They are sustainable preventative measures against malaria not only because of their efficacy but because the local population can produce and distribute them, which represents a source of economic growth for rural areas. Here, we extract and test the essential oil nepetalactone from Nepeta cataria via steam distillation. Families in endemic areas of Burundi found them effective against bites but commented that the odor was pungent. An epidemiological study is required to establish its clinical efficacy

Limits on decaying dark energy density models from the CMB temperature-redshift relation

The nature of the dark energy is still a mystery and several models have been proposed to explain it. Here we consider a phenomenological model for dark energy decay into photons and particles as proposed by Lima (J. Lima, Phys. Rev. D 54, 2571 (1996)). He studied the thermodynamic aspects of decaying dark energy models in particular in the case of a continuous photon creation and/or disruption. Following his approach, we derive a temperature redshift relation for the CMB which depends on the effective equation of state $w_{eff}$ and on the "adiabatic index" $\gamma$. Comparing our relation with the data on the CMB temperature as a function of the redshift obtained from Sunyaev-Zel'dovich observations and at higher redshift from quasar absorption line spectra, we find $w_{eff}=-0.97 \pm 0.034$, adopting for the adiabatic index $\gamma=4/3$, in good agreement with current estimates and still compatible with $w_{eff}=-1$, implying that the dark energy content being constant in time.Comment: 8 pages, 1 figur

Seed-borne pathogens and electrical conductivity of soybean seeds

Adequate procedures to evaluate seed vigor are important. Regarding the electrical conductivity test (EC), the interference in the test results caused by seed-borne pathogens has not been clarified. This research was carried out to study the influence of Phomopsis sojae (Leh.) and Colletotrichum dematium (Pers. ex Fr.) Grove var. truncata (Schw.) Arx. fungi on EC results. Soybean seeds (Glycine max L.) were inoculated with those fungi using potato, agar and dextrose (PDA) medium with manitol (-1.0 MPa) and incubated for 20 h at 25 °C. The colony diameter, index of mycelial growth, seed water content, occurrence of seed-borne pathogens, physiological potential of the seeds, measured by germination and vigor tests (seed germination index, cold test, accelerated aging and electrical conductivity), and seedling field emergence were determined. The contents of K+, Ca2+, and Mg2+ in the seed and in the soaking solution were also determined. A complete 2 × 4 factorial design with two seed sizes (5.5 and 6.5 mm) and four treatments (control, seeds incubated without fungi, seeds incubated with Phomopsis and seeds incubated with Colletotrichum) were used with eight (5.5 mm large seeds) and six (6.5 mm large seeds) replications. All seeds submitted to PDA medium had their germination reduced in comparison to the control seeds. This reduction was also observed when seed vigor and leached ions were considered. The presence of Phomopsis sojae fungus in soybean seed samples submitted to the EC test may be the cause of misleading results

Memory effect in the deposition of C20 fullerenes on a diamond surface

In this paper, the deposition of C-20 fullerenes on a diamond (001)-(2x1) surface and the fabrication of C-20 thin film at 100 K were investigated by a molecular dynamics (MD) simulation using the many-body Brenner bond order potential. First, we found that the collision dynamic of a single C-20 fullerene on a diamond surface was strongly dependent on its impact energy. Within the energy range 10-45 eV, the C-20 fullerene chemisorbed on the surface retained its free cage structure. This is consistent with the experimental observation, where it was called the memory effect in "C-20-type" films [P. Melion , Int. J. Mod. B 9, 339 (1995); P. Milani , Cluster Beam Synthesis of Nanostructured Materials (Springer, Berlin, 1999)]. Next, more than one hundred C-20 (10-25 eV) were deposited one after the other onto the surface. The initial growth stage of C-20 thin film was observed to be in the three-dimensional island mode. The randomly deposited C-20 fullerenes stacked on diamond surface and acted as building blocks forming a polymerlike structure. The assembled film was also highly porous due to cluster-cluster interaction. The bond angle distribution and the neighbor-atom-number distribution of the film presented a well-defined local order, which is of sp(3) hybridization character, the same as that of a free C-20 cage. These simulation results are again in good agreement with the experimental observation. Finally, the deposited C-20 film showed high stability even when the temperature was raised up to 1500 K

A systematic review of the effects of exercise interventions on body composition in HIV+ adults

Over the years, physical activity and exercise have been used to positively impact the health and quality of life of persons infected with HIV and, more recently, has been associated with a spectrum of body composition changes. The aim of this review was to examine the effects of various exercise interventions on body composition in HIV positive adults, using a search strategy of randomized, controlled trials (RCTs). A systematic review was performed by five independent reviewers using a predetermined protocol adapted from previous research for assessing the articles for inclusion, the extracted data, and methodological quality. Eight RCTs involving 430 (26% female) HIV positive adults performing exercise a minimum of thrice weekly for at least six weeks were finally selected: Four were progressive resistance training (PRT) studies, three were aerobic training (AT) studies, and one involved yoga. In the PRT studies, there were significant increases in three anthropometric measures, namely, body mass, sum of skinfolds and sum of limb girths. In the AT studies, significant decreases were found in seven anthropometric measures, namely, body mass index, waist-hip ratio, body mass, triceps skinfold, waist circumference and sum of skinfolds. With yoga, the changes were nonsignificant. Exercise contributes to improved body composition and, when applied safely, appears to be beneficial for adults living with HIV/AIDS. However, these findings should be interpreted cautiously due to the relatively few RCTs published to date. Future studies would benefit from increased attention to sample size, female participants, participant follow-up, complete statistical analysis and intention-to-treat analysis.Scopu

Avaliação da incidência de antracnose, do desempenho e estado nutricional de variedades de mangueira, para cultivo orgânico, na região centro-norte do Estado de São Paulo.

A mudança do perfil do consumidor, aliada aos riscos da contaminação por agrotóxicos, tem levado à busca de alternativas ecologicamente apropriadas para produção de frutas. Os objetivos deste trabalho foram avaliar a incidência de antracnose, o desempenho e estado nutricional de variedades de mangueira conduzidas organicamente na região de Pindorama-SP. Foram utilizadas 17 variedades de mangueira. O experimento foi instalado em delineamento experimental em blocos completos ao acaso, com 17 tratamentos (variedades) e seis repetições. Foi avaliada a severidade de antracnose nas folhas, através de uma escala diagramática, atribuindo-se notas aos sintomas. Foram avaliados o crescimento e o desenvolvimento (altura da planta, perímetro do tronco e da copa) e o estado nutricional, mediante análise foliar, das diferentes variedades utilizadas. Através dos resultados obtidos, podem-se considerar como muito suscetíveis à antracnose as variedades Bourbon, Rocha e Rosa; e resistentes, as variedades IAC 111, Alfa, Beta e Parvin; as variedades de manga apresentaram o mesmo padrão de crescimento; as maiores alturas da planta corresponderam aos maiores diâmetros do tronco e da copa; a variedade Parvin apresentou o melhor desempenho dentre as variedades estudadas, com relação à resistência à antracnose, altura e diâmetro do caule e da copa, podendo ser recomendada ao cultivo orgânico. As variedades Omega e Alfa também apresentaram bom crescimento, podendo ser indicadas para esse cultivo, pelo menos nessa fase inicial; as variedades Surpresa e Rosa não apresentaram bom desempenho, no campo, em relação às demais, não devendo ser recomendadas para o cultivo orgânico, principalmente a variedade Rosa, bastante suscetível à antracnose. As concentrações de N, P e K foram elevadas na fase vegetativa das plantas, comparadas à baixa concentração de Ca; houve carência de Boro em todas as variedades estudadas. A manga Rosa, provavelmente, sofreu toxicidade ao excesso de manganês, ocasionando diminuição em seu desenvolvimento