Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for liquid mixtures

Citation: Ploetz, E. A., & Smith, P. E. (2015). Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for liquid mixtures. Journal of Chemical Physics, 142(9), 14. doi:10.1063/1.4913514Kirkwood-Buff or Fluctuation Solution Theory can be used to provide experimental pair fluctuations, and/or integrals over the pair distribution functions, from experimental thermodynamic data on liquid mixtures. Here, this type of approach is used to provide triplet and quadruplet fluctuations, and the corresponding integrals over the triplet and quadruplet distribution functions, in a purely thermodynamic manner that avoids the use of structure factors. The approach is then applied to binary mixtures of water + methanol and benzene + methanol over the full composition range under ambient conditions. The observed correlations between the different species vary significantly with composition. The magnitude of the fluctuations and integrals appears to increase as the number of the most polar molecule involved in the fluctuation or integral also increases. A simple physical picture of the fluctuations is provided to help rationalize some of these variations. (C) 2015 AIP Publishing LLC

Gaussian and non-Gaussian fluctuations in pure classical fluids

Citation: Naleem, N., Ploetz, E. A., & Smith, P. E. (2017). Gaussian and non-Gaussian fluctuations in pure classical fluids. Journal of Chemical Physics, 146(9), 13. doi:10.1063/1.4977455The particle number, energy, and volume probability distributions in the canonical, isothermal-isobaric, grand canonical, and isobaric-isenthalpic ensembles are investigated. In particular, we consider Gaussian and non-Gaussian behavior and formulate the results in terms of a single expression valid for all the ensembles employing common, experimentally accessible, thermodynamic derivatives. This is achieved using Fluctuation Solution Theory to help manipulate derivatives of the entropy. The properties of the distributions are then investigated using available equations of state for fluid water and argon. Purely Gaussian behavior is not observed for any of the state points considered here. A set of simple measures, involving thermodynamic derivatives, indicating non-Gaussian behavior is proposed. Ageneral expression, valid in the high temperature limit, for small energy fluctuations in the canonical ensemble is provided. Published by AIP Publishing

Tropical race 4: Current and future impact on export and subsistence banana production.

Norman Simmonds classified fusarium wilt of banana, caused by F. oxysporum f. sp. cubense (FOC), as one of the most destructive plant diseases. Susceptibility to race 1 of FOCdoomed 'Gros Michel,' the banana cultivar on which the first export trades were based; it was replaced by race 1-resistant Cavendish clones by the 19605.Trabalhos apresentados no: APS-IPPC 2011 Joint Meeting in Honolulu, Hawaii, August 6-10, 2011

Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for pure liquids

Citation: Ploetz, E. A., Karunaweera, S., & Smith, P. E. (2015). Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for pure liquids. Journal of Chemical Physics, 142(4), 14. doi:10.1063/1.4905562Fluctuation solution theory has provided an alternative view of many liquid mixture properties in terms of particle number fluctuations. The particle number fluctuations can also be related to integrals of the corresponding two body distribution functions between molecular pairs in order to provide a more physical picture of solution behavior and molecule affinities. Here, we extend this type of approach to provide expressions for higher order triplet and quadruplet fluctuations, and thereby integrals over the corresponding distribution functions, all of which can be obtained from available experimental thermodynamic data. The fluctuations and integrals are then determined using the International Association for the Properties of Water and Steam Formulation 1995 (IAPWS-95) equation of state for the liquid phase of pure water. The results indicate small, but significant, deviations from a Gaussian distribution for the molecules in this system. The pressure and temperature dependence of the fluctuations and integrals, as well as the limiting behavior as one approaches both the triple point and the critical point, are also examined. (C) 2015 AIP Publishing LLC

Comparing Regional Patterns of Individual Movement Using Corrected Mobility Entropy

In this paper, we propose a correction of the Mobility Entropy indicator (ME) used to describe the diversity of individual movement patterns as can be captured by data from mobile phones. We argue that a correction is necessary because standard calculations of ME show a structural dependency on the geographical density of observation points, rendering results biased and comparisons between regions incorrect. As a solution, we propose the Corrected Mobility Entropy (CME). We apply our solution to a French mobile phone dataset with ∼18.5 million users. Results show CME to be less correlated to cell-tower density (r = –0.17 instead of –0.59 for ME). As a spatial pattern of mobility diversity, we find CME values to be higher in suburban regions compared to their related urban centers, while both decrease considerably with lowering urban center sizes. Based on regression models, we find mobility diversity to relate to factors like income and employment. Additionally, using CME reveals the role of car use in relation to land use, which was not recognized when using ME values. Our solution enables a better description of individual mobility at a large scale, which has applications in official statistics, urban planning and policy, and mobility research

The TANAMI Program

TANAMI (Tracking Active Galactic Nuclei with Austral Milliarcsecond Interferometry) is a monitoring program to study the parsec-scale structures and dynamics of relativistic jets in active galactic nuclei (AGN) of the Southern Hemisphere with the Long Baseline Array and associated telescopes. Extragalactic jets south of -30 degrees declination are observed at 8.4 GHz and 22 GHz every two months at milliarcsecond resolution. The initial TANAMI sample is a hybrid radio and gamma-ray selected sample since the combination of VLBI and gamma-ray observations is crucial to understand the broadband emission characteristics of AGN.Comment: Confernce Proceedings for "X-ray Astronomy 2009" (Bologna), 3 pages, 3 figures, needs cls-fil

Fluctuation solution theory of pure fluids

Citation: Ploetz, E. A., Pallewela, G. N., & Smith, P. E. (2017). Fluctuation solution theory of pure fluids. Journal of Chemical Physics, 146(9), 13. doi:10.1063/1.4977040Fluctuation Solution Theory (FST) provides an alternative view of fluid thermodynamics in terms of pair fluctuations in the particle number and excess energy observed for an equivalent open system. Here we extend the FST approach to provide a series of triplet and quadruplet particle and excess energy fluctuations that can also be used to help understand the behavior of fluids. The fluctuations for the gas, liquid, and supercritical regions of three fluids (H2O, CO2, and SF6) are then determined from accurate equations of state. Many of the fluctuating quantities change sign on moving from the gas to liquid phase and, therefore, we argue that the fluctuations can be used to characterize gas and liquid behavior. Further analysis provides an approach to isolate contributions to the excess energy fluctuations arising from just the intermolecular interactions and also indicates that the triplet and quadruplet particle fluctuations are related to the pair particle fluctuations by a simple power law for large regions of the phase diagram away from the critical point. Published by AIP Publishing

Influência de práticas culturais e da resistência genética na intensidade do cancro da haste e produção de soja no Cerrado

Os efeitos de práticas culturais e resistência genética na intensidade ao cancro-da-haste da soja (Diaporthe phaseolorum f.sp. meridionalis - Dpm) foram examinados na safra 1995-96 em áreas de produção comercial, que haviam sido severamente atacadas na safra anterior (1994-95). Um experimento investigou os efeitos de cultivo mínimo (MT) e do plantio direto (NT) no desenvolvimento da doença e produtividade das cultivares FT-Cristalina e FT-Seriema. Em outro experimento, semeado em plantio direto, estudou-se o efeito da densidade de plantas (8, 15, 21 e 36 plantas/m) no desenvolvimento da doença e produtividade das cvs. FT-Cristalina (suscetivel), FT- 101 (moderadamente resistente) e FT-104 (resistente). Incidência e severidade da doença foram menores em NT do que em MT. A produtividade aumentou no sistema NT (23% para ‘FT-Cristalina’ e 14% para ‘FT-Seriema’), comparada com as produtividades em MT. As curvas de progresso da doença foram melhor descritas pelos mo- delos de Gompertz e logístico. A severidade do cancro aumentou pro- porcionalmente ao aumento das densidades de plantio nas cvs. suscetível e moderadamente resistente. No final do ciclo, 100% das plantas da cv. FT-Cristalina estavam infetadas por Dpm, em todas as densidades de plantio. Níveis intermediários de doença foram observa- dos na cv. FT-101, enquanto apenas níveis muito baixos de doença ocorreram na cv. FT-104. Estabeleceu-se uma correlação negativa entre severidade de cancro-da-haste e produção. Algumas das práticas estudadas demonstraram potential para aplicação direta no controle da doença, e poderiam ser combinadas considerando-se seus efeitos aditivos.Field experiments were conducted in the 1995-96 soybean (Glycine max) growing season to evaluate the effects of cultural practices and host genetic resistance on the intensity of soybean stem canker, caused by Diaporthe phaseolorum f.sp. meridionalis (Dpm). Experiments were conducted in a commercial field severely infected in the previous (1994-95) season. In one study, minimum tillage (MT) and no-tillage (NT) cropping systems were investigated for their effects on disease development and on plant yields in cvs. FT- Cristalina (susceptible) and FT-Seriema (moderately resistant). Another study evaluated the effects of plant densities (8, 15, 21 and 36 plants/m) on disease development in cvs. FT-Cristalina, FT-101 (moderately resistant) and FT-104 (resistant). Disease incidence and severity were consistently lower in NT than in MT, and plant yields were increased by 23% and 14% in the NT system for the susceptible and moderately resistant cultivars, respectively, compared to the yields in the MT system. The Gompertz and Logistic models described well the disease progress curves in all situations. For both susceptible and moderately resistant cultivars, disease severity increased proportionately to the increase in plant densities. At the end of the season, 100% of the plants of cv. FT-Cristalina were infected by Dpm, at all plant densities. Disease levels on cv. FT-101 were intermediate while only very low disease levels were recorded on cv. FT-104. There was a consistent negative correlation between stem canker severity and yield. Some practices demonstrated potential for direct application in disease control, and could be combined considering their additive effects

A study of physical activity comparing people with Charcot Marie Tooth disease to normal control subjects

PURPOSE: Charcot Marie Tooth disease (CMT) describes a group of hereditary neuropathies that present with distal weakness, wasting and sensory loss. Small studies indicate that people with CMT have reduced daily activity levels. This raises concerns as physical inactivity increases the risk of a range of co- morbidities, an important consideration in the long-term management of this disease. This study aimed to compare physical activity, patterns of sedentary behavior and overall energy expenditure of people with CMT and healthy matched controls. METHODS: We compared 20 people with CMT and 20 matched controls in a comparison of physical activity measurement over seven days, using an activity monitor. Patterns of sedentary behavior were explored through a power law analysis. RESULTS: Results showed a decrease in daily steps taken in the CMT group, but somewhat paradoxically, they demonstrate shorter bouts of sedentary activity and more frequent transitions from sedentary to active behaviors. No differences were seen in energy expenditure or time spent in sedentary, moderate or vigorous activity. CONCLUSION: The discrepancy between energy expenditure and number of steps could be due to higher energy requirements for walking, but also may be due to an over-estimation of energy expenditure by the activity monitor in the presence of muscle wasting. Alternatively, this finding may indicate that people with CMT engage more in activities or movement not related to walking. Implications for Rehabilitation Charcot-Marie-Tooth disease: • People with Charcot-Marie-Tooth disease did not show a difference in energy expenditure over seven days compared to healthy controls, but this may be due to higher energy costs of walking, and/or an over estimation of energy expenditure by the activity monitor in a population where there is muscle wasting. This needs to be considered when interpreting activity monitor data in people with neuromuscular diseases. • Compared to healthy controls, people with Charcot-Marie-Tooth disease had a lower step count over seven days, but exhibited more frequent transitions from sedentary to active behaviors • High Body Mass Index and increased time spent sedentary were related factors that have implications for general health status. • Understanding the profile of physical activity and behavior can allow targeting of rehabilitation interventions to address mobility and fitness

Directing Intrinsic Chirality in Gold Nanoclusters: Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the “Super” Chirality of Au144_{144}

Chiral gold nanoclusters offer significant potential for exploring chirality at a fundamental level and for exploiting their applications in sensing and catalysis. However, their widespread use is impeded by low yields in synthesis, tedious separation procedures of their enantiomeric forms, and limited thermal stability. In this study, we investigated the direct synthesis of enantiopure chiral nanoclusters using the chiral ligand 2-MeBuSH in the fabrication of Au$_{25}$, Au$_{38}$, and Au$_{144}$ nanoclusters. Notably, this approach leads to the unexpected formation of intrinsically chiral clusters with high yields for chiral Au$_{38}$ and Au$_{144}$ nanoclusters. Experimental evaluation of chiral activity by circular dichroism (CD) spectroscopy corroborates previous theoretical calculations, highlighting the stronger CD signal exhibited by Au$_{144}$ compared to Au$_{38}$ or Au$_{25}$. Furthermore, the formation of a single enantiomeric form is experimentally confirmed by comparing it with intrinsically chiral Au$_{38}$(2-PET)$_{24}$ (2-PET: 2-phenylethanethiol) and is supported theoretically for both Au$_{38}$ and Au$_{144}$. Moreover, the prepared chiral clusters show stability against diastereoisomerization, up to temperatures of 80°C. Thus, our findings not only demonstrate the selective preparation of enantiopure, intrinsically chiral, and highly stable thiolate-protected Au nanoclusters through careful ligand design but also support the predicted “super” chirality in the Au$_{144}$ cluster, encompassing hierarchical chirality in ligands, staple configuration, and core structure