Stacked clusters of polycyclic aromatic hydrocarbon molecules

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing between 2 and 32 molecules are investigated. In addition to the usual repulsion-dispersion interactions, electrostatic point-charge interactions are incorporated, as obtained from density functional theory calculations. The general electrostatic distribution in neutral or singly charged PAH's is reproduced well using a fluctuating charges analysis, which provides an adequate description of the multipolar distribution. Global optimization is performed using a variety of methods, including basin-hopping and parallel tempering Monte Carlo. We find evidence that stacking the PAH molecules generally yields the most stable motif. A structural transition between one-dimensional stacks and three-dimensional shapes built from mutiple stacks is observed at larger sizes, and the threshold for this transition increases with the size of the monomer. Larger aggregates seem to evolve toward the packing observed for benzene in bulk.Difficulties met in optimizing these clusters are analysed in terms of the strong anisotropy of the molecules. We also discuss segregation in heterogeneous clusters and vibrational properties in the context of astrophysical observations.Comment: 12 pages, 7 figure

Vitamin A Supplementation and Other Predictors of Anemia Among Children from Dar Es Salaam, Tanzania.

The associations of hemoglobin, hematocrit, and packed cell volume with socioeconomic factors, malaria, human immunodeficiency virus (HIV) infection, and nutritional status were examined among 687 children admitted to hospital with pneumonia participating in a double blind, placebo-controlled trial of vitamin A supplementation. Children were randomized to receive 2 doses of vitamin A (200,000 IU) or placebo at baseline, and additional doses at 4 and 8 months after discharge from hospital. Hemoglobin levels were measured at enrollment and, on a subset of 161 children, during follow-up. At baseline, hemoglobin concentration was positively associated with the number of possessions in the household, maternal level of education and quality of water supply, and inversely related to malaria infection after controlling for potential confounding variables. Children infected with HIV experienced a significant fall in mean hemoglobin levels over time. The risk of developing severe anemia (< 7 g/dL) during follow-up was lower for children who were breastfed for longer than 18 months as compared to those with less than 6 months of breastfeeding (adjusted prevalence ratio = 0.14, 95% confidence interval [CI] = 0.02, 0.93; P = 0.04), and higher for children over two years of age as compared to 6 to 11 months-old infants (adjusted prevalence ratio = 8.11, 95% CI = 1.2, 55.8; P = 0.03). Children with repeated diagnoses of malaria had 4.1 times the risk of developing severe anemia than did children without the diagnosis (95% CI = 1.3, 13.5; P = 0.02). Vitamin A supplements were associated with an overall nonsignificant reduction of 14% in the risk of developing severe anemia (adjusted prevalence ratio = 0.86, 95% CI = 0.37, 1.99; P = 0.73). We conclude that malaria, HIV infection, low socioeconomic status, and short duration of breastfeeding are strong and independent determinants of adverse hematologic profiles in this population

Theoretical study of finite temperature spectroscopy in van der Waals clusters. II Time-dependent absorption spectra

Using approximate partition functions and a master equation approach, we investigate the statistical relaxation toward equilibrium in selected CaAr$_n$ clusters. The Gaussian theory of absorption (previous article) is employed to calculate the average photoabsorption intensity associated with the 4s^2-> 4s^14p^1 transition of calcium as a function of time during relaxation. In CaAr_6 and CaAr_10 simple relaxation is observed with a single time scale. CaAr_13 exhibits much slower dynamics and the relaxation occurs over two distinct time scales. CaAr_37 shows much slower relaxation with multiple transients, reminiscent of glassy behavior due to competition between different low-energy structures. We interpret these results in terms of the underlying potential energy surfaces for these clusters.Comment: 10 pages, 9 figure

Chemical and forensic analysis of JFK assassination bullet lots: Is a second shooter possible?

The assassination of President John Fitzgerald Kennedy (JFK) traumatized the nation. In this paper we show that evidence used to rule out a second assassin is fundamentally flawed. This paper discusses new compositional analyses of bullets reportedly to have been derived from the same batch as those used in the assassination. The new analyses show that the bullet fragments involved in the assassination are not nearly as rare as previously reported. In particular, the new test results are compared to key bullet composition testimony presented before the House Select Committee on Assassinations (HSCA). Matches of bullets within the same box of bullets are shown to be much more likely than indicated in the House Select Committee on Assassinations' testimony. Additionally, we show that one of the ten test bullets is considered a match to one or more assassination fragments. This finding means that the bullet fragments from the assassination that match could have come from three or more separate bullets. Finally, this paper presents a case for reanalyzing the assassination bullet fragments and conducting the necessary supporting scientific studies. These analyses will shed light on whether the five bullet fragments constitute three or more separate bullets. If the assassination fragments are derived from three or more separate bullets, then a second assassin is likely, as the additional bullet would not easily be attributable to the main suspect, Mr. Oswald, under widely accepted shooting scenarios [see Posner (1993), Case Closed, Bantam, New York].Comment: Published in at http://dx.doi.org/10.1214/07-AOAS119 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org

Response to the Letter to the Editor

This paper has attracted interest around the world from the media (both TV and newspapers). In addition, we have received letters, emails and telephone calls. One of our favorites was a voicemail message asking us to return a call to Australia at which point we would learn who really killed JFK. We welcome the opportunity to respond to the letter to the editor from Mr. Fiorentino. Mr. Fiorentino claims that our ``statement relating to the likelihood of a second assassin based on the premise of three or more separate bullets is demonstrably false.'' In response we would like to simply quote from page 327 of Gerald Posner's book Case Closed, one of the most well known works supporting the single assassin theory: ``If Connally was hit by another bullet, it had to be fired from a second shooter, since the Warren Commission's own reconstructions showed that Oswald could not have operated the bolt and refired in 1.4 seconds.'' Mr. Fiorentino also claims that the ``second fatal flaw is the use of a rather uncomplicated formula based on Bayes Theorem.'' Let $E$ denote the evidence and $T$ denote the theory that there were just two bullets (and hence a single shooter). We used Bayes Theorem to hypothetically calculate $P(T|E)$ from $P(E|T)$ and the prior probability $P(T)$. In order to make $P(T|E)$ ten times more likely than $P(\bar{T}|E)$, the ratio of the prior probabilities [i.e., $P(T) / P(\bar{T})$] would have to be greater than 15. Thus, we again conclude that this casts serious doubt on Dr. Guinn's conclusion that the evidence supported just two bullets. Sadly, this is far from the first time that probability has been misunderstood and/or misapplied in a case of public interest. A notable British example is the Clark case. See Nobles and Schiff (2005) for details. Finally, we welcome and, in fact, encourage members of the scientific community to provide alternative analyses of the data.Comment: Published in at http://dx.doi.org/10.1214/07-AOAS154 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org

Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to obtain the exact occupation numbers of the electronic levels at canonical equilibrium, and comparison is made with Fermi-Dirac statistics in infinite and finite systems. The effects of a nonzero electronic temperature on the thermodynamic properties of liquid silver and sodium clusters are presented

Predictors of Stunting, Wasting and Underweight among Tanzanian Children Born to HIV-Infected Women.

Children born to human immunodeficiency virus (HIV)-infected women are susceptible to undernutrition, but modifiable risk factors and the time course of the development of undernutrition have not been well characterized. The objective of this study was to identify maternal, socioeconomic and child characteristics that are associated with stunting, wasting and underweight among Tanzanian children born to HIV-infected mothers, followed from 6 weeks of age for 24 months. Maternal and socioeconomic characteristics were recorded during pregnancy, data pertaining to the infant's birth were collected immediately after delivery, morbidity histories and anthropometric measurements were performed monthly. Multivariate Cox proportional hazards methods were used to assess the association between potential predictors and the time to first episode of stunting, wasting and underweight. A total of 2387 infants (54.0% male) were enrolled and followed for a median duration of 21.2 months. The respective prevalence of prematurity (<37 weeks) and low birth weight (<2500 g) was 15.2% and 7.0%; 11.3% of infants were HIV-positive at 6 weeks. Median time to first episode of stunting, wasting and underweight was 8.7, 7.2 and 7.0 months, respectively. Low maternal education, few household possessions, low infant birth weight, child HIV infection and male sex were all independent predictors of stunting, wasting and underweight. In addition, preterm infants were more likely to become wasted and underweight, whereas those with a low Apgar score at birth were more likely to become stunted. Interventions to improve maternal education and nutritional status, reduce mother-to-child transmission of HIV, and increase birth weight may lower the risk of undernutrition among children born to HIV-infected women

Gender-Related Differences in the Prevalence of Cardiovascular Disease Risk Factors and their Correlates in Urban Tanzania.

\ud Urban areas in Africa suffer a serious problem with dual burden of infectious diseases and emerging chronic diseases such as cardiovascular diseases (CVD) and diabetes which pose a serious threat to population health and health care resources. However in East Africa, there is limited literature in this research area. The objective of this study was to examine the prevalence of cardiovascular disease risk factors and their correlates among adults in Temeke, Dar es Salaam, Tanzania. Results of this study will help inform future research and potential preventive and therapeutic interventions against such chronic diseases. The study design was a cross sectional epidemiological study. A total of 209 participants aged between 44 and 66 years were included in the study. A structured questionnaire was used to evaluate socioeconomic and lifestyle characteristics. Blood samples were collected and analyzed to measure lipid profile and fasting glucose levels. Cardiovascular risk factors were defined using World Health Organization criteria. The age-adjusted prevalence of obesity (BMI > or = 30) was 13% and 35%, among men and women (p = 0.0003), respectively. The prevalence of abdominal obesity was 11% and 58% (p < 0.0001), and high WHR (men: >0.9, women: >0.85) was 51% and 73% (p = 0.002) for men and women respectively. Women had 4.3 times greater odds of obesity (95% CI: 1.9-10.1), 14.2-fold increased odds for abdominal adiposity (95% CI: 5.8-34.6), and 2.8 times greater odds of high waist-hip-ratio (95% CI: 1.4-5.7), compared to men. Women had more than three-fold greater odds of having metabolic syndrome (p = 0.001) compared to male counterparts, including abdominal obesity, low HDL-cholesterol, and high fasting blood glucose components. In contrast, female participants had 50% lower odds of having hypertension, compared to men (95%CI: 0.3-1.0). Among men, BMI and waist circumference were significantly correlated with blood pressure, triglycerides, total, LDL-, and HDL-cholesterol (BMI only), and fasting glucose; in contrast, only blood pressure was positively associated with BMI and waist circumference in women. The prevalence of CVD risk factors was high in this population, particularly among women. Health promotion, primary prevention, and health screening strategies are needed to reduce the burden of cardiovascular disease in Tanzania.\u

Degenerate dispersive equations arising in the study of magma dynamics

An outstanding problem in Earth science is understanding the method of transport of magma in the Earth's mantle. Models for this process, transport in a viscously deformable porous media, give rise to scalar degenerate, dispersive, nonlinear wave equations. We establish a general local well-posedness for a physical class of data (roughly $H^1$) via fixed point methods. The strategy requires positive lower bounds on the solution. This is extended to global existence for a subset of possible nonlinearities by making use of certain conservation laws associated with the equations. Furthermore, we construct a Lyapunov energy functional, which is locally convex about the uniform state, and prove (global in time) nonlinear dynamic stability of the uniform state for any choice of nonlinearity. We compare the dynamics to that of other problems and discuss open questions concerning a larger range of nonlinearities, for which we conjecture global existence.Comment: 27 Pages, 7 figures are not present in this version. See http://www.columbia.edu/~grs2103/ for a PDF with figures. Submitted to Nonlinearit

Theoretical study of finite temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaAr_n

The photoabsorption spectra of calcium-doped argon clusters CaAr_n are investigated at thermal equilibrium using a variety of theoretical and numerical tools. The influence of temperature on the absorption spectra is estimated using the quantum superposition method for a variety of cluster sizes in the range 6<=n<=146. At the harmonic level of approximation, the absorption intensity is calculated through an extension of the Gaussian theory by Wadi and Pollak [J. Chem. Phys. vol 110, 11890 (1999)]. This theory is tested on simple, few-atom systems in both the classical and quantum regimes for which highly accurate Monte Carlo data can be obtained. By incorporating quantum anharmonic corrections to the partition functions and respective weights of the isomers, we show that the superposition method can correctly describe the finite-temperature spectroscopic properties of CaAr_n systems. The use of the absorption spectrum as a possible probe of isomerization or phase changes in the argon cluster is discussed at the light of finite-size effects.Comment: 17 pages, 9 figure