A Multiscale Approach for Modeling Crystalline Solids

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the direct atomistic determination of fundamental material properties. These properties are computed using a many body Force Field derived from ab initio quantum-mechanical calculations. This approach is exercised to describe the mechanical response of high-purity Tantalum single crystals, including the effect of temperature and strain-rate on the hardening rate. The resulting atomistically informed model is found to capture salient features of the behavior of these crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.Comment: 25 pages, 15 figures, LaTe

Assessment of left atrial volume before and after pulmonary thromboendarterectomy in chronic thromboembolic pulmonary hypertension.

BackgroundImpaired left ventricular diastolic filling is common in chronic thromboembolic pulmonary hypertension (CTEPH), and recent studies support left ventricular underfilling as a cause. To investigate this further, we assessed left atrial volume index (LAVI) in patients with CTEPH before and after pulmonary thromboendarterectomy (PTE).MethodsForty-eight consecutive CTEPH patients had pre- & post-PTE echocardiograms and right heart catheterizations. Parameters included mean pulmonary artery pressure (mPAP), pulmonary vascular resistance (PVR), cardiac index, LAVI, & mitral E/A ratio. Echocardiograms were performed 6 ± 3 days pre-PTE and 10 ± 4 days post-PTE. Regression analyses compared pre- and post-PTE LAVI with other parameters.ResultsPre-op LAVI (mean 19.0 ± 7 mL/m2) correlated significantly with pre-op PVR (R = -0.45, p = 0.001), mPAP (R = -0.28, p = 0.05) and cardiac index (R = 0.38, p = 0.006). Post-PTE, LAVI increased by 18% to 22.4 ± 7 mL/m2 (p = 0.003). This change correlated with change in PVR (765 to 311 dyne-s/cm5, p = 0.01), cardiac index (2.6 to 3.2 L/min/m2, p = 0.02), and E/A (.95 to 1.44, p = 0.002).ConclusionIn CTEPH, smaller LAVI is associated with lower cardiac output, higher mPAP, and higher PVR. LAVI increases by ~20% after PTE, and this change correlates with changes in PVR and mitral E/A. The rapid increase in LAVI supports the concept that left ventricular diastolic impairment and low E/A pre-PTE are due to left heart underfilling rather than inherent left ventricular diastolic dysfunction

GTM through time

The standard GTM (generative topographic mapping) algorithm assumes that the data on which it is trained consists of independent, identically distributed (iid) vectors. For time series, however, the iid assumption is a poor approximation. In this paper we show how the GTM algorithm can be extended to model time series by incorporating it as the emission density in a hidden Markov model. Since GTM has discrete hidden states we are able to find a tractable EM algorithm, based on the forward-backward algorithm, to train the model. We illustrate the performance of GTM through time using flight recorder data from a helicopter

Interaction of vortices in thin superconducting films and Berezinskii-Kosterlitz-Thouless transition

The precondition for the BKT transition in thin superconducting films, the logarithmic intervortex interaction, is satisfied at distances short relative to $\Lambda=2\lambda^2/d$, $\lambda$ is the London penetration depth of the bulk material and $d$ is the film thickness. For this reason, the search for the transition has been conducted in samples of the size $L<\Lambda$. It is argued below that film edges turn the interaction into near exponential (short-range) thus making the BKT transition impossible. If however the substrate is superconducting and separated from the film by an insulated layer, the logarithmic intervortex interaction is recovered and the BKT transition should be observable.Comment: 4 pages, no figure

Molecular dynamics simulations of oxide memory resistors (memristors)

Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies interacting via realistic potentials and driven by an external bias voltage. The competing short- and long-range interactions among charged mobile vacancies lead to density fluctuations and short-range ordering, while illustrating some aspects of observed experimental behavior, such as memristor polarity inversion.Comment: 15 pages, 5 figure

Fuel age impacts on gaseous fission product capture during separations

As a result of fuel reprocessing, volatile radionuclides will be released from the facility stack if no processes are put in place to remove them. The radionuclides that are of concern in this document are 3H, 14C, 85Kr, and 129 Rosnick 2007 I. The question we attempt to answer is how efficient must this removal process be for each of these radionuclides? To answer this question, we examine the three regulations that may impact the degree to which these radionuclides must be reduced before process gases can be released from the facility. These regulations are 40 CFR 61 (EPA 2010a), 40 CFR 190(EPA 2010b), and 10 CFR 20 (NRC 2012), and they apply to the total radonuclide release and to the dose to a particular organ – the thyroid. Because these doses can be divided amongst all the radionuclides in different ways and even within the four radionuclides in question, several cases are studied. These cases consider for the four analyzed radionuclides inventories produced for three fuel types—pressurized water reactor uranium oxide (PWR UOX), pressurized water reactor mixed oxide (PWR MOX), and advanced high-temperature gascooled reactor (AHTGR)—several burnup values and time out of reactor extending to 200 y. Doses to the maximum exposed individual (MEI) are calculated with the EPA code CAP-88 ( , 1992). Two dose cases are considered. The first case, perhaps unrealistic, assumes that all of the allowable dose is assigned to the volatile radionuclides. In lieu of this, for the second case a value of 10% of the allowable dose is arbitrarily selected to be assigned to the volatile radionuclides. The required decontamination factors (DFs) are calculated for both of these cases, including the case for the thyroid dose for which 14C and 129I are the main contributors. However, for completeness, for one fuel type and burnup, additional cases are provided, allowing 25% and 50% of the allowable dose to be assigned to the volatile radionuclides. Because 3H and 85Kr have relatively short half-lives, 12.3 y and 10.7 y, respectively, the dose decreases with the time from when the fuel is removed from the reactor to the time it is processed (herein “fuel age”). One possible strategy for limiting the discharges of these short halflife radionuclides is to allow the fuel to age to take advantage of radioactive decay. Therefore, the doses and required DFs are calculated as a function of fuel age. Here we calculate, given the above constraints and assumptions, the minimum ages for each fuel type that would not require additional effluent controls for the shorter half-life volatile radionuclides based on dose considerations. With respect to 129I doses, we find that the highest dose is calculated with iodine as a fine particulate. The dose scales as the fraction of the total 129I that is particulate. Therefore, we assume for all of our calculations that 100% of the 129I is particulate and allow the user of the results given here to scale our calculated doses to their needs. To summarize the data given in the body and appendices of this report, we find that the principal isotopes of concern are 3H and 129I, the latter requiring the highest DFs. The maximum DF value for 129I is 8000 for the illustrated cases. The required DF for 3H could be as high as 720, depending on the age of the fuel processed. The DF for 85Kr could be up to ~60, depending on fuel age. The DF for 14C is in many cases 1 (no treatment required) but could be as high as 30. The DFs required are within the range of DFs that are reported for the capture technologies that are available for the volatile radionuclides. Achieving the required 129I and 3H DFs is more challenging. Variations in stack design and other design factors may also significantly impact the DF requirements

Bayesian approaches to cointegratrion

The purpose of this paper is to survey and critically assess the Bayesian cointegration literature. In one sense, Bayesian analysis of cointegration is straightforward. The researcher can combine the likelihood function with a prior and do Bayesian inference with the resulting posterior. However, interesting and empirically important issues of global and local identification (and, as a result, prior elicitation) arise from the fact that the matrix of long run parameters is potentially of reduced rank. As we shall see, these identification problems can cause serious problems for Bayesian inference. For instance, a common noninformative prior can lead to a posterior distribution which is improper (i.e. is not a valid p.d.f. since it does not integrate to one) thus precluding valid statistical inference. This issue was brought forward by Kleibergen and Van Dijk (1994, 1998). The development of the Bayesian cointegration literature reflects an increasing awareness of these issues and this paper is organized to reflect this development. In particular, we begin by discussing early work, based on VAR or Vector Moving Average (VMA) representations which ignored these issues. We then proceed to a discussion of work based on the ECM representation, beginning with a simple specification using the linear normalization and normal priors before moving onto the recent literature which develops methods for sensible treatment of the identification issues

Gendered Constructions of Luck at Work: The Case of Career Narratives of Female and Male Managers

There is a ubiquitous assumption that luck is a gender-neutral and equally distributed phenomenon. Drawing on 50 interviews with female and male managers, we examine their constructions of luck at work and demonstrate the gendered construction of luck in career narratives. Despite the dearth of attention to luck in the career literature, luck often features in the career narratives of professional workers. In line with the literature, we define the construct of luck as something outside the locus of control of individuals. Yet, we identify that luck is a gendered construct in career narratives. We demonstrate that while female managers define luck as receiving equality of opportunity in the process of their careers, male managers define luck as structures of support that offer them opportunities above and beyond their merit at work, which is a privilege that men appear to enjoy. The perception and interpretation of luck have far-reaching effects on addressing and comprehending gender disparities in career advancement, decision-making, negotiation and organisational leadership. Recognising the gender-specific impact of luck is vital in promoting gender equality and offering equitable chances for the career progression of women and non-privileged employees. It offers a persuasive option to challenge the dominant meritocratic assumptions on equality of chances, structures and the distribution of resources.No funding was received for conducting this study

Estimating the incidence, prevalence and true cost of asthma in the UK: secondary analysis of national stand-alone and linked databases in England, Northern Ireland, Scotland and Wales-a study protocol.

INTRODUCTION: Asthma is now one of the most common long-term conditions in the UK. It is therefore important to develop a comprehensive appreciation of the healthcare and societal costs in order to inform decisions on care provision and planning. We plan to build on our earlier estimates of national prevalence and costs from asthma by filling the data gaps previously identified in relation to healthcare and broadening the field of enquiry to include societal costs. This work will provide the first UK-wide estimates of the costs of asthma. In the context of asthma for the UK and its member countries (ie, England, Northern Ireland, Scotland and Wales), we seek to: (1) produce a detailed overview of estimates of incidence, prevalence and healthcare utilisation; (2) estimate health and societal costs; (3) identify any remaining information gaps and explore the feasibility of filling these and (4) provide insights into future research that has the potential to inform changes in policy leading to the provision of more cost-effective care. METHODS AND ANALYSIS: Secondary analyses of data from national health surveys, primary care, prescribing, emergency care, hospital, mortality and administrative data sources will be undertaken to estimate prevalence, healthcare utilisation and outcomes from asthma. Data linkages and economic modelling will be undertaken in an attempt to populate data gaps and estimate costs. Separate prevalence and cost estimates will be calculated for each of the UK-member countries and these will then be aggregated to generate UK-wide estimates. ETHICS AND DISSEMINATION: Approvals have been obtained from the NHS Scotland Information Services Division's Privacy Advisory Committee, the Secure Anonymised Information Linkage Collaboration Review System, the NHS South-East Scotland Research Ethics Service and The University of Edinburgh's Centre for Population Health Sciences Research Ethics Committee. We will produce a report for Asthma-UK, submit papers to peer-reviewed journals and construct an interactive map

Re-examining the consumption-wealth relationship : the role of model uncertainty

This paper discusses the consumption-wealth relationship. Following the recent influential workof Lettau and Ludvigson [e.g. Lettau and Ludvigson (2001), (2004)], we use data on consumption, assets andlabor income and a vector error correction framework. Key …ndings of their work are that consumption doesrespond to permanent changes in wealth in the expected manner, but that most changes in wealth are transitoryand have no e¤ect on consumption. We investigate the robustness of these results to model uncertainty andargue for the use of Bayesian model averaging. We …nd that there is model uncertainty with regards to thenumber of cointegrating vectors, the form of deterministic components, lag length and whether the cointegratingresiduals a¤ect consumption and income directly. Whether this uncertainty has important empirical implicationsdepends on the researcher's attitude towards the economic theory used by Lettau and Ludvigson. If we workwith their model, our findings are very similar to theirs. However, if we work with a broader set of models andlet the data speak, we obtain somewhat di¤erent results. In the latter case, we …nd that the exact magnitudeof the role of permanent shocks is hard to estimate precisely. Thus, although some support exists for the viewthat their role is small, we cannot rule out the possibility that they have a substantive role to play