Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation

The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying--in a degree of detail not possible experimentally--the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size.     

Characterization of copper complexation with natural dissolved organic matter (DOM)--link to acidic moieties of DOM and competition by Ca and Mg

We investigated Cu complexation by three dissolved organic matters (DOMs) collected by reverse osmosis (RO). Alkalimetric titration, pH-stat Cu and Ca titrations, pH edges of Cu–DOM complexation, and Ca/Mg–Cu exchange experiments were investigated at I=10⁻² M for DOM samples of 10 mg C/L. The proton and Cu binding characteristics indicated similarity for all three DOMs. All Cu titrations employed ion selective electrode measurement and indicated the presence of relatively small amounts of strong Cu-binding sites. Four distinct classes of Cu binding sites are required for FITEQL 4.0 to provide good fits to the entire curves. The estimated total Cu binding site density is 4.55 mmol/g C, much less than the total acidity but very close to the phenolic site content. Cu–DOM complexation increases approximately 10-fold per pH unit, even at relatively high pH (>8). We suggest that sites characterized as phenolic based on alkalimetric titration, not carboxyl sites, account for the majority of Cu complexation under natural water conditions, and Cu–DOM complexation is principally through the replacement of H⁺ by Cu²⁺ at the phenolic binding sites. The Cu–H exchange ratio is 1:1 for the first three sites and about 1:2 for the 4th site. This 4-site model describes well the pH dependency of Cu–DOM complexation and provides good estimates of free Cu concentrations throughout wide total copper (Cu_T) and pH ranges. Comparison between Ca–DOM and Cu–DOM complexation demonstrated that (i) Ca–DOM complexation increases much less than an order of magnitude per pH unit and decreases at higher Ca concentration, different from that of Cu–DOM complexation; and (ii) Cu–DOM complexation is highly non-linear, in contrast to the much reduced extent of non-linearity of Ca–DOM complexation. Ca/Mg–Cu exchange experiments showed small competition effect, less than expected by a simple competition model, and the competition tended to reduce with increasing Ca or Mg concentrations. The extent of the competition by Mg and Ca are essentially comparable. Put all together, it suggests that Ca and Mg are preferably bound by carboxyl sites, especially at relatively high concentrations, resulting in a weakened apparent competition effect.     

Solving Non-Linear Models with Saddle-Path Instabilities

Economic models derived from optimizing behavior are typically characterized by the properties of non-linearity and saddle-path instability. The typical solution method involves deriving the stable arm of the saddle-path and calculating suitable “jumps” to bring the path of endogenous variables onto this stable arm. The solution for the stable arm can be determined using a range of different approaches. In this paper we examine the extent to which the success of these alternative approaches can be evaluated. Any method of evaluation will be dependent upon the amount of information that is known about a particular model solution. For some deterministic models the only information known with certainty about the path of the model solution are values taken by steady-state solutions; the rest of the path must be approximated in some way based on numerical solutions derived from non-linear ordinary differential equations. In some special cases it is possible to derive a closed-form solution of the entire path. As an example of a model with a closed-form solution, we consider a simple linear model with two stable complex-valued eigenvalues and one unstable real-valued eigenvalue. The model is then employed as a benchmark to compare the properties of model solutions derived using two well-known solution algorithms. Because the model has complex-valued eigenvalues it will have cyclic dynamics and thus problems encountered in solving these dynamics will likely coincide with some of the problems that solution algorithms have in solving non-linear models. Since the entire solution path of the model is known, it is possible to derive deeper insights into the factors that are likely to ensure the success or failure of different solution approaches than would be the case if less information about the solution path was available.An earlier version of this paper was presented to the Ninth International Conference on Computing in Economics and Finance organized by the Society of Computational Economics, University of Washington at Seattle, July 11–13, 2003. Earlier versions of this paper have also been presented at seminars and workshops at the University of Oxford, at the University of Canterbury at Christchurch, and at the University of Melbourne. JEL Classifications: C63, E17     

Causal ordering of physical self-concept and exercise behavior: Reciprocal effects model and the influence of physical education teachers.

Does prior physical self-concept influence subsequent exercise behavior? On the basis of a large sample of physical education classes (2,786 students, 200 classes, 67 teachers) collected early (Time 1) and late (Time 2) in the school year, findings support a reciprocal effects model in which prior physical self-concept and exercise behavior both influence subsequent physical self-concept and exercise behavior. Whereas variables from the theory of planned behavior (TOPB; behavioral intentions, perceived behavioral control, exercise attitudes) also contributed to the prediction of subsequent exercise behavior, the effect of prior physical self-concept was significant for subsequent outcomes after controlling these variables, suggesting that the TOPB should be supplemented with self-concept measures. On the basis of multilevel models, there were systematic differences in these variables for students taught by different teachers that generalized over time and across different classes taught by the same teacher. Support for the reciprocal effects model was robust. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Effect of recombinant erythropoietin on hospital admissions, readmissions, length of stay, and costs of dialysis patients

To examine the effects of recombinant human erythropoietin (rHuEPO) on hospital utilization, hospital costs, and Medicare reimbursements for hospital care, a longitudinal, matched cohort study was conducted using Medicare claims data of 23,806 Medicare-eligible, dialysis patients who received rHuEPO, did not have a transplant, and were alive for 18 mo or longer and 22,720 controls matched on age, sex, race, cause of ESRD, and dialysis modality. The relative odds (rHuEPO versus control) of admission for all causes and for specific causes over 9 mo, adjusted for admission in the prior 9 mo and the per patient change in total admissions, inpatient days, hospital costs, and Medicare hospital payments between the prior 9-mo period and the subsequent 9-mo period was examined. The adjusted relative odds (95% confidence interval) of admission (rHuEPO versus control) was: higher and statistically significant for all causes, 1.08 (1.03 to 1.14); seizure, 1.52 (1.28 to 1.75); vascular access revision, 1.11 (1.06 to 1.17), and heart failure, 1.17 (1.09 to 1.26); higher but not statistically significant for angina, 1.09 (0.99 to 1.20) and stroke, 1.08 (0.86 to 1.31); and lower but not statistically significant for myocardial infarction, 0.91 (0.72 to 1.10); peripheral vascular disease, 0.81 (0.60 to 1.02); anemia, 0.86 (0.56 to 1.17); and depression, 0.89 (0.37 to 1.40). The mean change per 1,000 patients in admissions was less by 38 (P = 0.03) because of fewer readmissions, and in days was 1,309 less (P < 0.001), for patients treated with rHuEPO versus controls. The mean change per patient in hospital costs was $371 less and was statistically significant (P = 0.03) and in Medicare hospital payments was $132 less but was not statistically significant (P = 0.43) for patients treated with rHuEPO versus controls. rHuEPO was associated with an increase in the probability of hospital admission (particularly admissions potentially related to adverse effects) but a decrease in readmissions, overall admissions, hospital days, and cost to hospitals in this cohort of patients surviving for 18 mo. Although not realized short term, Medicare savings from potential rHuEPO-related reductions in hospital care may be long term through future adjustments in diagnosis-related group-based hospital payment.     

Magnetization reversal in ferromagnets

Quantum and classical reversal of magnetization in ferromagnets are considered. Expressions for the tunnelling and thermal activation rates of the magnetization reversal with the effect of magnetoelastic dissipation to the lowest order are presented with the prefactors included. The results are given for low temperatures, near the cross-over temperature and for high temperatures, so that an experimental check would be possible to perform. The results are within the transition state theory.     

Behavior of Fe, Mn, Cu and Cd in the duwamish river estuary downstream of a sewage treatment plant

The behavior of dissolved Fe, Mn, Cu and Cd in the Duwamish River downstream of a sewage treatment plant located near Seattle, Washington, was investigated in three distinct zones: (1) immediately downstream of the effluent outfall, (2) further downstream in the freshwater portion of the river and (3) in the estuarine mixing zone. A three-end-member tracer model utilizing salinity and dissolved inorganic nitrogen was developed to distinguish physical mixing processes from biogeochemical reactions. The results of this investigation indicate that Fe was removed from the dissolved phase onto particulates near the plant. Although no additional reactions controlled the distribution of dissolved Fe, Mn and Cu in the freshwater portion of the river, Cd was removed from the dissolved phase. In the estuarine mixing zone, a significant fraction of the dissolved Fe and Cu was removed from solution, while Mn and Cd desorbed from particulates. The chemical forms of the trace metals rather than their sources appear to determine their participation in these reactions.     

Angiotensin II interacts with nitric oxide-cyclic GMP pathway in the central control of drinking behaviour: mapping with c-fos and NADPH-diaphorase

Recognition of the role of nitric oxide in cell-to-cell communication has changed the concept of traditional neurotransmission. We have shown previously that N-methyl-D-aspartate receptors mediate dipsogenic responses and c-Fos expression induced by intracerebroventricular infusion of angiotensin II. Since these receptors are known to be linked to the nitric oxide-cyclic GMP pathway, the present study explores the contribution of this path to the behavioural and cellular effects of intracerebroventricular angiotensin II by using behavioural testing, NADPH-diaphorase histochemistry and immunocytochemical staining for the immediate-early gene, c-fos. N(G)-nitro-L-arginine methyl ester (125 and 250 microg, intracerebroventricular), an inhibitor of nitric oxide synthase, and Methylene Blue (100 microg), an inhibitor of guanylate cyclase activation, antagonized water intake induced by intracerebroventricular injection of 25 pmol angiotensin II. The effects of N(G)-nitro-L-arginine methyl ester were reversed by co-injection of L-arginine, the substrate for nitric oxide synthase. However, N(G)-nitro-L-arginine methyl ester did not alter the pattern of angiotensin II-induced c-fos expression in the organum vasculosum of the lamina terminalis, median preoptic nucleus, hypothalamic paraventricular nucleus and supraoptic nucleus. Double staining with NADPH-diaphorase histochemistry and c-Fos immunocytochemistry showed that neurons staining for both were localized to the anterior third ventricle. However, only 19-25% of the c-Fos-positive neurons expressed NADPH. There were also substantial numbers of neurons in which angiotensin II induced c-Fos that were NADPH-negative. Extensive co-distribution of NADPH-diaphorase-stained cells and those expressing c-fos in response to intracerebroventricular injection of angiotensin II, especially in the median preoptic nucleus, imply that nitric oxide might participate in the mechanism of angiotensin II-induced drinking behaviour. However, a low rate of co-localization of the two markers to individual cells suggests that angiotensin II stimulated the production of nitric oxide and c-Fos in different populations of neurons. Since our previous results showed that glutamate blockade, but not nitric oxide synthase inhibition, suppressed angiotensin II-induced c-Fos, the experiments reported here further suggest that nitric oxide release is not an essential requirement for the expression of c-fos elicited by angiotensin II. They also provide evidence that the dipsogenic and c-Fos responses to angiotensin II are dissociated at a cellular level.