A new age of fuel performance code criteria studied through advanced atomistic simulation techniques

A fundamental step in understanding the effects of irradiation on metallic uranium and uranium dioxide ceramic fuels, or any material, must start with the nature of radiation damage on the atomic level. The atomic damage displacement results in a multitude of defects that influence the fuel performance. Nuclear reactions are coupled, in that changing one variable will alter others through feedback. In the field of fuel performance modeling, these difficulties are addressed through the use of empirical models rather than models based on first principles. Empirical models can be used as a predictive code through the careful manipulation of input variables for the limited circumstances that are closely tied to the data used to create the model. While empirical models are efficient and give acceptable results, these results are only applicable within the range of the existing data. This narrow window prevents modeling changes in operating conditions that would invalidate the model as the new operating conditions would not be within the calibration data set. This work is part of a larger effort to correct for this modeling deficiency. Uranium dioxide and metallic uranium fuels are analyzed through a kinetic Monte Carlo code (kMC) as part of an overall effort to generate a stochastic and predictive fuel code. The kMC investigations include sensitivity analysis of point defect concentrations, thermal gradients implemented through a temperature variation mesh-grid, and migration energy values. In this work, fission damage is primarily represented through defects on the oxygen anion sublattice. Results were also compared between the various models. Past studies of kMC point defect migration have not adequately addressed non-standard migration events such as clustering and dissociation of vacancies. As such, the General Utility Lattice Program (GULP) code was utilized to generate new migration energies so that additional non-migration events could be included into kMC code in the future for more comprehensive studies. Defect energies were calculated to generate barrier heights for single vacancy migration, clustering and dissociation of two vacancies, and vacancy migration while under the influence of both an additional oxygen and uranium vacancy.

Lattice discretization in quantum scattering

The utility of lattice discretization technique is demonstrated for solving nonrelativistic quantum scattering problems and specially for the treatment of ultraviolet divergences in these problems with some potentials singular at the origin in two- and three-space dimensions. This shows that the lattice discretization technique could be a useful tool for the numerical solution of scattering problems in general. The approach is illustrated in the case of the Dirac delta function potential.

Developments of the total entropy utility function for the dual purpose of model discrimination and parameter estimation in Bayesian design

The total entropy utility function is considered for the dual purpose of Bayesian design for model discrimination and parameter estimation. A sequential design setting is proposed where it is shown how to efficiently estimate the total entropy utility for a wide variety of data types. Utility estimation relies on forming particle approximations to a number of intractable integrals which is afforded by the use of the sequential Monte Carlo algorithm for Bayesian inference. A number of motivating examples are considered for demonstrating the performance of total entropy in comparison to utilities for model discrimination and parameter estimation. The results suggest that the total entropy utility selects designs which are efficient under both experimental goals with little compromise in achieving either goal. As such, the total entropy utility is advocated as a general utility for Bayesian design in the presence of model uncertainty.

Some Lattice Problems In Fuzzy Set Theory And Fuzzy Topology

It is believed that every fuzzy generalization should be formulated in such a way that it contain the ordinary set theoretic notion as a special case. Therefore the definition of fuzzy topology in the line of C.L.CHANG E9] with an arbitrary complete and distributive lattice as the membership set is taken. Almost all the results proved and presented in this thesis can, in a sense, be called generalizations of corresponding results in ordinary set theory and set topology. However the tools and the methods have to be in many of the cases, new. Here an attempt is made to solve the problem of complementation in the lattice of fuzzy topologies on a set. It is proved that in general, the lattice of fuzzy topologies is not complemented. Complements of some fuzzy topologies are found out. It is observed that (L,X) is not uniquely complemented. However, a complete analysis of the problem of complementation in the lattice of fuzzy topologies is yet to be found out

Cost effectiveness of a general practice chronic disease management plan for coronary heart disease in Australia

Background. The cost effectiveness of a general practice-based program for managing coronary heart disease (CHD) patients in Australia remains uncertain. We have explored this through an economic model.

Methods. A secondary prevention program based on initial clinical assessment and 3 monthly review, optimising of pharmacotherapies and lifestyle modification, supported by a disease registry and financial incentives for quality of care and outcomes achieved was assessed in terms of incremental cost effectiveness ratio (ICER), in Australian dollars per disability adjusted life year (DALY) prevented.

Results. Based on 2006 estimates, 263 487 DALYs were attributable to CHD in Australia. The proposed program would add $115 650 000 to the annual national heath expenditure. Using an estimated 15% reduction in death and disability and a 40% estimated program uptake, the program’s ICER is $8081 per DALY prevented. With more conservative estimates of effectiveness and uptake, estimates of up to $38 316 per DALY are observed in sensitivity analysis.

Conclusions. Although innovation in CHD management promises improved future patient outcomes, many therapies and strategies proven to reduce morbidity and mortality are available today. A general practice-based program for the optimal application of current therapies is likely to be cost-effective and provide substantial and sustainable benefits to the Australian community.

What is known about this topic? Chronic disease management programs are known to provide gains with respect to reductions in death and disability among patients with coronary heart disease. The cost effectiveness of such programs in the Australian context is not known.

What does this paper add? This paper suggests that implementing a coronary heart disease program in Australia is highly cost-effective across a broad range of assumptions of uptake and effectiveness.

What are the implications for practitioners? These data provide the economic rationale for the implementation of a chronic disease management program with a disease registry and regular review in Australia.

Program debugging and validation using semantic approximations and partial specifications

The technique of Abstract Interpretation [11] has allowed the development of sophisticated program analyses which are provably correct and practical. The semantic approximations produced by such analyses have been traditionally applied to optimization during program compilation. However, recently, novel and promising applications of semantic approximations have been proposed in the more general context of program validation and debugging [3,9,7].

SERBA: a B.I.E. program with linear elements for 2-D elastostatics analysis

The great developments that have occurred during the last few years in the finite element method and its applications has kept hidden other options for computation. The boundary integral element method now appears as a valid alternative and, in certain cases, has significant advantages. This method deals only with the boundary of the domain, while the F.E.M. analyses the whole domain. This has the following advantages: the dimensions of the problem to be studied are reduced by one, consequently simplifying the system of equations and preparation of input data. It is also possible to analyse infinite domains without discretization errors. These simplifications have the drawbacks of having to solve a full and non-symmetric matrix and some difficulties are incurred in the imposition of boundary conditions when complicated variations of the function over the boundary are assumed. In this paper a practical treatment of these problems, in particular boundary conditions imposition, has been carried out using the computer program shown below. Program SERBA solves general elastostatics problems in 2-dimensional continua using the boundary integral equation method. The boundary of the domain is discretized by line or elements over which the functions are assumed to vary linearly. Data (stresses and/or displacements) are introduced in the local co-ordinate system (element co-ordinates). Resulting stresses are obtained in local co-ordinates and displacements in a general system. The program has been written in Fortran ASCII and implemented on a 1108 Univac Computer. For 100 elements the core requirements are about 40 Kwords. Also available is a Fortran IV version (3 segments)implemented on a 21 MX Hewlett-Packard computer,using 15 Kwords.

Abstracted reports and articles of the HUD Modular Integrated Utility Systems (MIUS) programs /

Mode of access: Internet.

Jeremie program, mint a magyar start-up ökoszisztéma életre hívója

A kockázati tőke kiemelt jelentősége széles körben elismert az innovatív, induló vállalkozások finanszírozásában. Nemzetközi szinten azonban a kockázati tőkebefektetések nagymértékben visszaestek a 2007-ben induló válság hatására. Ez a visszaesés a klasszikus, start-up vállalkozásokat finanszírozó kockázati tőkebefektetéseket erősebben érintette. Az állami hatóságok ezt felismerve, több ösztönző programot indítottak ezen befektetések elősegítésére. Az Európai Bizottság (EC) és az Európai Befektetési Bank (EIB) 2005. október indította el a Jeremie programot, a kis-és középvállalkozások innovációs tevékenységének ösztönzése céljából. A program számos finanszírozási lehetőséget nyújt, de a vissza nem térítendő támogatás nem tartozik a lehetséges eszközök közé. A térséget tekintve Magyarország rendelkezik a legtöbb kockázati tőkebefektetés kerettel. Magyarországon a Jeremie alapok megjelenését megelőzően kevés kockázati tőkebefektetés történt az innovatív, induló vállalkozásokba, a kis-és középvállalatok finanszírozását elsősorban a banki források, vissza nem térítendő támogatások, valamint az állami kockázati tőkealapok biztosították. A program I. szakaszának befektetési időszaka 2013. december 31-én zárul, így aktuálisnak tartjuk foglalkozni azzal, hogy milyen is az összetétele az alapok portfóliójának, milyen típusú cégeket tart most befektetésre alkalmasnak a kockázati tőkés piac. A Jeremie program hatásainak már valós jelei vannak elsősorban a start-up világban, hiszen az utóbbi néhány évben egy új jelenség van kialakulóban, az ún. „start-up ökoszisztéma”, mely hosszú távon mindenképpen fontos mozgatója lehet majd a gazdaságnak. Ezt az ökoszisztémát egyértelműen a Jeremie program hívta életre, melyről a fiatal egyetemistáktól kiinduló projektek, vállalkozások tanúskodnak leginkább. A Jeremie II. program 2013-as indulása ennek csak még inkább kedvez, hiszen itt kifejezetten a magvető, kezdeti fázisú projektek számára négy alap áll rendelkezésre forrásaival. Elegendő tőke áll rendelkezésre a piacon, a kérdés már csak az, hogy a keresleti oldalról rendelkezésre áll e majd megfelelő számú, kockázati tőkét elbírni képes befektetési lehetőség. A programmal nyitva áll a lehetőség a magyar KKV szektor megerősödésére, nemzetközi piacokon való megjelenésére és néhány társaság kitörésére, hogy a jövőben a nagy nemzetközi kockázati tőke és a magántőke alapok számára is vonzóvá váljon a magyarországi piac.

An expeditious, bidirectional synthesis of furofuranones: a new application of Morita-Baylis-Hillman adducts

A concise, flexible approach of general utility to the furo[3,2-b]furanones frorn readily available Morita Baylis-Hillman adducts is delineated In an expeditious variant of this approach, a four-step cascade process is executed in a one-pot operation to generate the furofuranoid framework containing two quaternary centers .

Publishing in the Networked World: Transforming the Nature of Communication, 14th International Conference on Electronic Publishing 16-18 June 2010, Helsinki, Finland

The title of the 14th International Conference on Electronic Publishing (ELPUB), “Publishing in the networked world: Transforming the nature of communication”, is a timely one. Scholarly communication and scientific publishing has recently been undergoing subtle changes. Published papers are no longer fixed physical objects, as they once were. The “convergence” of information, communication, publishing and web technologies along with the emergence of Web 2.0 and social networks has completely transformed scholarly communication and scientific papers turned to living and changing entities in the online world. The themes (electronic publishing and social networks; scholarly publishing models; and technological convergence) selected for the conference are meant to address the issues involved in this transformation process. We are pleased to present the proceedings book with more than 30 papers and short communications addressing these issues. What you hold in your hands is a by-product and the culmination of almost a Year long work of many people including conference organizers, authors, reviewers, editors and print and online publishers. The ELPUB 2010 conference was organized and hosted by the Hanken School of Economics in Helsinki, Finland. Professors Turid Hedlund of Hanken School of Economics and Yaşar Tonta of Hacettepe University Department of Information Management (Ankara, Turkey) served as General Chair and Program Chair, respectively. We received more than 50 submissions from several countries. All submissions were peer-reviewed by members of an international Program Committee whose contributions proved most valuable and appreciated. The 14th ELPUB conference carries on the tradition of previous conferences held in the United Kingdom (1997 and 2001), Hungary (1998), Sweden (1999), Russia (2000), the Czech Republic (2002), Portugal (2003), Brazil (2004), Belgium (2005), Bulgaria (2006), Austria (2007), Canada (2008) and Italy (2009). The ELPUB Digital Library, http://elpub.scix.net serves as archive for the papers presented at the ELPUB conferences through the years. The 15th ELPUB conference will be organized by the Department of Information Management of Hacettepe University and will take place in Ankara, Turkey, from 14-16 June 2011. (Details can be found at the ELPUB web site as the conference date nears by.) We thank Marcus Sandberg and Hannu Sääskilahti for copyediting, Library Director Tua Hindersson – Söderholm for accepting to publish the online as well as the print version of the proceedings. Thanks also to Patrik Welling for maintaining the conference web site and Tanja Dahlgren for administrative support. We warmly acknowledge the support in organizing the conference to colleagues at Hanken School of Economics and our sponsors.

Synthetic studies toward geranylated PPAP natural products oblongifolin A, oblongifolin D, and enervosanone

A concise approach of general utility toward mono- and di-geranylated PPAP frameworks employing `reconstructive aldol cyclization' as the key step is delineated. (C) 2012 Elsevier Ltd. All rights reserved.

Uncovering compounds by synergy of cluster expansion and high-throughput methods.

Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments suggest the underlying lattice is conserved, using cluster expansion (CE) and a variety of exhaustive evaluation or genetic search algorithms. Evolutionary algorithms have been recently introduced to search for stable off-lattice structures at fixed mixture compositions. The general off-lattice problem is still unsolved. We present an integrated approach of CE and high-throughput ab initio calculations (HT) applicable to the full range of compositions in binary systems where the constituent elements or the intermediate ordered structures have different lattice types. The HT method replaces the search algorithms by direct calculation of a moderate number of naturally occurring prototypes representing all crystal systems and guides CE calculations of derivative structures. This synergy achieves the precision of the CE and the guiding strengths of the HT. Its application to poorly characterized binary Hf systems, believed to be phase-separating, defines three classes of alloys where CE and HT complement each other to uncover new ordered structures.

Molecular engineering of mechanophore activity for stress-responsive polymeric materials

© The Royal Society of Chemistry.Force reactive functional groups, or mechanophores, have emerged as the basis of a potential strategy for sensing and countering stress-induced material failure. The general utility of this strategy is limited, however, because the levels of mechanophore activation in the bulk are typically low and observed only under large, typically irreversible strains. Strategies that enhance activation are therefore quite useful. Molecular-level design principles by which to engineer enhanced mechanophore activity are reviewed, with an emphasis on quantitative structure-activity studies determined for a family of gem-dihalocyclopropane mechanophores. This journal is

The 2015 Bioinformatics Open Source Conference (BOSC 2015).

The Bioinformatics Open Source Conference (BOSC) is organized by the Open Bioinformatics Foundation (OBF), a nonprofit group dedicated to promoting the practice and philosophy of open source software development and open science within the biological research community. Since its inception in 2000, BOSC has provided bioinformatics developers with a forum for communicating the results of their latest efforts to the wider research community. BOSC offers a focused environment for developers and users to interact and share ideas about standards; software development practices; practical techniques for solving bioinformatics problems; and approaches that promote open science and sharing of data, results, and software. BOSC is run as a two-day special interest group (SIG) before the annual Intelligent Systems in Molecular Biology (ISMB) conference. BOSC 2015 took place in Dublin, Ireland, and was attended by over 125 people, about half of whom were first-time attendees. Session topics included "Data Science;" "Standards and Interoperability;" "Open Science and Reproducibility;" "Translational Bioinformatics;" "Visualization;" and "Bioinformatics Open Source Project Updates". In addition to two keynote talks and dozens of shorter talks chosen from submitted abstracts, BOSC 2015 included a panel, titled "Open Source, Open Door: Increasing Diversity in the Bioinformatics Open Source Community," that provided an opportunity for open discussion about ways to increase the diversity of participants in BOSC in particular, and in open source bioinformatics in general. The complete program of BOSC 2015 is available online at http://www.open-bio.org/wiki/BOSC_2015_Schedule.