SINTEF

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

Digital twin can be defined as a virtual representation of a physical asset enabled through data and simulators for real-time prediction, optimization, monitoring, controlling, and improved decision making. Recent advances in computational pipelines, multiphysics solvers, artificial intelligence, big data cybernetics, data processing and management tools bring the promise of digital twins and their impact on society closer to reality. Digital twinning is now an important and emerging trend in many applications. Also referred to as a computational megamodel, device shadow, mirrored system, avatar or a synchronized virtual prototype, there can be no doubt that a digital twin plays a transformative role not only in how we design and operate cyber-physical intelligent systems, but also in how we advance the modularity of multi-disciplinary systems to tackle fundamental barriers not addressed by the current, evolutionary modeling practices. In this work, we review the recent status of methodologies and techniques related to the construction of digital twins mostly from a modeling perspective. Our aim is to provide a detailed coverage of the current challenges and enabling technologies along with recommendations and reflections for various stakeholders.

In this review, we summarize the knowledge of the production and properties of charcoal that has been accumulated over the past 38 millenia. The manipulation of pressure, moisture content, and gas flow enables biomass carbonization with fixed-carbon yields that approachor attainthe theoretical limit after reaction times of a few tens of minutes. Much of the heat needed to carbonize the feed is released by vigorous, exothermic secondary reactions that reduce the formation of unwanted tars by augmenting the charcoal yield in a well-designed carbonizer. As a renewable fuel, charcoal has many attractive features: it contains virtually no sulfur or mercury and is low in nitrogen and ash; it is highly reactive yet easy to store and handle. Carbonized charcoal can be a good adsorbent with a large surface area and a semimetal with an electrical resistivity comparable to that of graphite. Recent advances in knowledge about the production and properties of charcoal presage its expanded use as a renewable fuel, reductant, adsorbent, and soil amendment.

Synthetic oligonucleotide primers of 21 and 24 bases, respectively, were used in the polymerase chain reaction (PCR) to amplify a sequence of the nuc gene, which encodes the thermostable nuclease of Staphylococcus aureus. A DNA fragment of approximately 270 bp was amplified from lysed S. aureus cells or isolated DNA. The PCR product was detected by agarose gel electrophoresis or Southern blot analysis by using a 33-mer internal nuc gene hybridization probe. With S. aureus cells the lower detection limit was less than 10 CFU, and with the isolated target the lower detection limit was 0.69 pg of DNA. The primers recognized 90 of 90 reference or clinical S. aureus strains. Amplification was not recorded when 80 strains representing 16 other staphylococcal species were tested or when 20 strains representing 9 different nonstaphylococcal species were tested. Some of the non-S. aureus staphylococci produced thermostable nucleases but were PCR negative. The PCR product was generated when in vitro-cultured S. aureus was used to prepare simulated clinical specimens of blood, urine, cerebrospinal fluid, or synovial fluid. No PCR product was generated when the sterile body fluids were tested. However, the sensitivity of the PCR was reduced when S. aureus in blood or urine was tested in comparison with that when bacteria in saline were tested. With the bacteria in blood, the detection limit of the PCR was 10(3) CFU. A positive PCR result was recorded when a limited number of clinical samples from wounds verified to be infected with S. aureus were tested, while the PCR product was not detected in materials from infections caused by other bacteria. Generation of PCR products was not affected by exposure of S. aureus to bactericidal agents, including cloxacillin and gentamicin, prior to testing, but was affected by exposure to UV radiation. The PCR for amplification of the nuc gene has potential for the rapid diagnosis of S. aureus infections by direct testing of clinical specimens, including specimens from patients with ongoing antimicrobial therapy.

Ever since the agile manifesto was created in 2001, the research community has devoted a great deal of attention to agile software development. This article examines publications and citations to illustrate how the research on agile has progressed in the 10 years following the articulation of the manifesto. Specifically, we delineate the conceptual structure underlying agile scholarship by performing an analysis of authors who have made notable contributions to the field. Further, we summarize prior research and introduce contributions in this special issue on agile software development. We conclude by discussing directions for future research and urging agile researchers to embrace a theory-based approach in their scholarship.

BACKGROUND: Lay health workers (LHWs) are widely used to provide care for a broad range of health issues. Little is known, however, about the effectiveness of LHW interventions. OBJECTIVES: To assess the effects of LHW interventions in primary and community health care on maternal and child health and the management of infectious diseases. SEARCH STRATEGY: For the current version of this review we searched The Cochrane Central Register of Controlled Trials (including citations uploaded from the EPOC and the CCRG registers) (The Cochrane Library 2009, Issue 1 Online) (searched 18 February 2009); MEDLINE, Ovid (1950 to February Week 1 2009) (searched 17 February 2009); MEDLINE In-Process & Other Non-Indexed Citations, Ovid (February 13 2009) (searched 17 February 2009); EMBASE, Ovid (1980 to 2009 Week 05) (searched 18 February 2009); AMED, Ovid (1985 to February 2009) (searched 19 February 2009); British Nursing Index and Archive, Ovid (1985 to February 2009) (searched 17 February 2009); CINAHL, Ebsco 1981 to present (searched 07 February 2010); POPLINE (searched 25 February 2009); WHOLIS (searched 16 April 2009); Science Citation Index and Social Sciences Citation Index (ISI Web of Science) (1975 to present) (searched 10 August 2006 and 10 February 2010). We also searched the reference lists of all included papers and relevant reviews, and contacted study authors and researchers in the field for additional papers. SELECTION CRITERIA: Randomised controlled trials of any intervention delivered by LHWs (paid or voluntary) in primary or community health care and intended to improve maternal or child health or the management of infectious diseases. A 'lay health worker' was defined as any health worker carrying out functions related to healthcare delivery, trained in some way in the context of the intervention, and having no formal professional or paraprofessional certificate or tertiary education degree. There were no restrictions on care recipients. DATA COLLECTION AND ANALYSIS: Two review authors independently extracted data using a standard form and assessed risk of bias. Studies that compared broadly similar types of interventions were grouped together. Where feasible, the study results were combined and an overall estimate of effect obtained. MAIN RESULTS: Eighty-two studies met the inclusion criteria. These showed considerable diversity in the targeted health issue and the aims, content, and outcomes of interventions. The majority were conducted in high income countries (n = 55) but many of these focused on low income and minority populations. The diversity of included studies limited meta-analysis to outcomes for four study groups. These analyses found evidence of moderate quality of the effectiveness of LHWs in promoting immunisation childhood uptake (RR 1.22, 95% CI 1.10 to 1.37; P = 0.0004); promoting initiation of breastfeeding (RR = 1.36, 95% CI 1.14 to 1.61; P < 0.00001), any breastfeeding (RR 1.24, 95% CI 1.10 to 1.39; P = 0.0004), and exclusive breastfeeding (RR 2.78, 95% CI 1.74 to 4.44; P <0.0001); and improving pulmonary TB cure rates (RR 1.22 (95% CI 1.13 to 1.31) P <0.0001), when compared to usual care. There was moderate quality evidence that LHW support had little or no effect on TB preventive treatment completion (RR 1.00, 95% CI 0.92 to 1.09; P = 0.99). There was also low quality evidence that LHWs may reduce child morbidity (RR 0.86, 95% CI 0.75 to 0.99; P = 0.03) and child (RR 0.75, 95% CI 0.55 to 1.03; P = 0.07) and neonatal (RR 0.76, 95% CI 0.57 to 1.02; P = 0.07) mortality, and increase the likelihood of seeking care for childhood illness (RR 1.33, 95% CI 0.86 to 2.05; P = 0.20). For other health issues, the evidence is insufficient to draw conclusions regarding effectiveness, or to enable the identification of specific LHW training or intervention strategies likely to be most effective. AUTHORS' CONCLUSIONS: LHWs provide promising benefits in promoting immunisation uptake and breastfeeding, improving TB treatment outcomes, and reducing child morbidity and mortality when compared to usual care. For other health issues, evidence is insufficient to draw conclusions about the effects of LHWs.

At a time when the focus is on global warming, CO(2) emission, secure energy supply, and less consumption of fossil-based fuels, the use of renewable energy resources is essential. Various biomass resources are discussed that can deliver fuels, chemicals, and energy products. The focus is on the catalytic conversion of biomass from wood. The challenges involved in the processing of lignocellulose-rich materials will be highlighted, along with the application of porous materials as catalysts for the biomass-to-liquids (BTL) fuels in biorefineries. The mechanistic understanding of the complex reactions that take place, the development of catalysts and processes, and the product spectrum that is envisaged will be discussed, along with a sustainable concept for biorefineries based on lignocellulose. Finally, the current situation with respect to upgrading of the process technology (pilot and commercial units) will be addressed.

Thematic analysis is an approach that is often used for identifying, analyzing, and reporting patterns (themes) within data in primary qualitative research. 'Thematic synthesis' draws on the principles of thematic analysis and identifies the recurring themes or issues from multiple studies, interprets and explains these themes, and draws conclusions in systematic reviews. This paper conceptualizes the thematic synthesis approach in software engineering as a scientific inquiry involving five steps that parallel those of primary research. The process and outcome associated with each step are described and illustrated with examples from systematic reviews in software engineering.

CO2 emissions from maritime transport represent around 3% of total annual anthropogenic greenhouse gas (GHG) emissions. These emissions are assumed to increase by 150–250% in 2050 in business-as-usual scenarios with a tripling of world trade, while achieving a 1.5–2 °C climate target requires net zero GHG emissions across all economic sectors. Consequentially, the maritime sector is facing the challenge to significantly reduce its GHG emissions as contribution to the international ambition to limit the effects of climate change. This article presents the results of a review of around 150 studies, to provide a comprehensive overview of the CO2 emissions reduction potentials and measures published in literature. It aims to identify the most promising areas, i.e. technologies and operational practices, and quantify the combined mitigation potential. Results show a significant variation in reported CO2 reduction potentials across reviewed studies. In addition, no single measure is sufficient to achieve meaningful GHG reductions. Emissions can be reduced by more than 75%, based on current technologies and by 2050, through a combination of measures if policies and regulations are focused on achieving these reductions. In terms of emissions per freight unit transported, it is possible to reduce emissions by a factor of 4–6.

Thermogravimetric curves have been measured at a heating rate of 5 K/min for several hardwoods (beech, alder, birch, and oak) and softwoods (Douglas fir, two pine species, redwood, and spruce), whose chemical composition varies within the usual standards. The analysis of the devolatilization characteristics is based on the introduction of several reaction temperatures. A comparison between hardwoods and softwoods shows that, in the latter case, the decomposition starts at lower temperatures, the hemicellulose shoulder is more delayed, and both the hemicellulose and cellulose zones are wider. Furthermore, the yields of char are higher. However, a devolatilization mechanism, consisting of three parallel reactions and the same set of activation energies for hemicellulose, cellulose, and lignin (100, 236, and 46 kJ/mol), can describe the high-temperature (>553 K) degradation behavior of all of the woods with a good accuracy. Modifications for the extension of the mechanism at lower temperatures are required only for species with significant extractive contents and consist of two further reactions (activation energies of 105 and 127 kJ/mol, respectively).

Three very different methods of accomplishing the same task-managing the operation of the transmission system in the deregulated power system operating environment-have been implemented as deregulated market structures have been created around the world. They are first, the optimal power flow (OPF) model found in various implementations in the United Kingdom, parts of the United States, and in Australia and New Zealand. Second, the point tariff, price area congestion control model used in the Nordpool market area in Norway and Sweden. Third, the US transaction-based model. All are pragmatic solutions implemented in advance of complete theoretical understanding. Each has strengths and flaws, and there are some surprising inter-relationships. Each maintains power system security but differs in its impact on the economics of the energy market. No clearly superior method has so far emerged. In the future, methods of combining decentralized market solutions with operational use of optimal power flow may provide better solutions to existing and emerging problems.

Fighting bacterial resistance is one of the concerns in modern days, as antibiotics remain the main resource of bacterial control. Data shows that for every antibiotic developed, there is a microorganism that becomes resistant to it. Natural polymers, as the source of antibacterial agents, offer a new way to fight bacterial infection. The advantage over conventional synthetic antibiotics is that natural antimicrobial agents are biocompatible, non-toxic, and inexpensive. Chitosan is one of the natural polymers that represent a very promising source for the development of antimicrobial agents. In addition, chitosan is biodegradable, non-toxic, and most importantly, promotes wound healing, features that makes it suitable as a starting material for wound dressings. This paper reviews the antimicrobial properties of chitosan and describes the mechanisms of action toward microbial cells as well as the interactions with mammalian cells in terms of wound healing process. Finally, the applications of chitosan as a wound-dressing material are discussed along with the current status of chitosan-based wound dressings existing on the market.

Biofouling in marine aquaculture is a specific problem where both the target culture species and/or infrastructure are exposed to a diverse array of fouling organisms, with significant production impacts. In shellfish aquaculture the key impact is the direct fouling of stock causing physical damage, mechanical interference, biological competition and environmental modification, while infrastructure is also impacted. In contrast, the key impact in finfish aquaculture is the fouling of infrastructure which restricts water exchange, increases disease risk and causes deformation of cages and structures. Consequently, the economic costs associated with biofouling control are substantial. Conservative estimates are consistently between 5-10% of production costs (equivalent to US$ 1.5 to 3 billion yr(-1)), illustrating the need for effective mitigation methods and technologies. The control of biofouling in aquaculture is achieved through the avoidance of natural recruitment, physical removal and the use of antifoulants. However, the continued rise and expansion of the aquaculture industry and the increasingly stringent legislation for biocides in food production necessitates the development of innovative antifouling strategies. These must meet environmental, societal, and economic benchmarks while effectively preventing the settlement and growth of resilient multi-species consortia of biofouling organisms.

This paper describes a modification of the vector fitting (VF) procedure for rational function approximation of frequency-domain responses. The modification greatly improves the ability of VF to relocate poles to better positions, thereby improving its convergence performance and reducing the importance of the initial pole set specification. This is achieved by replacing the high-frequency asymptotic requirement of the VF scaling function with a more relaxed condition. Calculated results demonstrate a major improvement of performance when fitting responses that are contaminated with noise. The procedure is also shown to be advantageous for wideband modeling of transmission lines, network equivalents, and transformers.

The effects of moisture, oxygen, and acidity upon the aging of Kraft and thermally upgraded ("Insuldur/spl reg/") papers have been studied in detail. The results for Kraft are consistent with the kinetic model and parameters proposed earlier by Emsley et al., and with the principle that moisture promotes acid-hydrolysis by causing carboxylic acids to dissociate. Moisture is released during the aging of Kraft and, hence, its aging is auto-acceleratory. In contrast, Insuldur consumed moisture under the same conditions, aged more slowly, and its aging was less accelerated by added moisture. 2-Furfuraldehyde (2FAL), which is a dehydration product of pentosans and, hence, an index of moisture production, is also released from Kraft during aging, but not from Insuldur. Acids are, however, produced from both types of paper. Theoretical explanations for these findings are proposed, and their practical implications for transformer maintenance are discussed.

Focus group studies are increasingly published in health related journals, but we know little about how researchers use this method, particularly how they determine the number of focus groups to conduct. The methodological literature commonly advises researchers to follow principles of data saturation, although practical advise on how to do this is lacking. Our objectives were firstly, to describe the current status of sample size in focus group studies reported in health journals. Secondly, to assess whether and how researchers explain the number of focus groups they carry out. We searched PubMed for studies that had used focus groups and that had been published in open access journals during 2008, and extracted data on the number of focus groups and on any explanation authors gave for this number. We also did a qualitative assessment of the papers with regard to how number of groups was explained and discussed. We identified 220 papers published in 117 journals. In these papers insufficient reporting of sample sizes was common. The number of focus groups conducted varied greatly (mean 8.4, median 5, range 1 to 96). Thirty seven (17%) studies attempted to explain the number of groups. Six studies referred to rules of thumb in the literature, three stated that they were unable to organize more groups for practical reasons, while 28 studies stated that they had reached a point of saturation. Among those stating that they had reached a point of saturation, several appeared not to have followed principles from grounded theory where data collection and analysis is an iterative process until saturation is reached. Studies with high numbers of focus groups did not offer explanations for number of groups. Too much data as a study weakness was not an issue discussed in any of the reviewed papers. Based on these findings we suggest that journals adopt more stringent requirements for focus group method reporting. The often poor and inconsistent reporting seen in these studies may also reflect the lack of clear, evidence-based guidance about deciding on sample size. More empirical research is needed to develop focus group methodology.

The ongoing evolution of the power system towards a “SmartGrid” implies a dominant role of power electronic converters, but poses strict requirements on their control strategies to preserve stability and controllability. In this perspective, the definition of decentralized control schemes for power converters that can provide grid support and allow for seamless transition between grid-connected or islanded operation is critical. Since these features can already be provided by synchronous generators, the concept of Virtual Synchronous Machines (VSMs) can be a suitable approach for controlling power electronics converters. This paper starts with a discussion of the general features offered by the VSM concept in the context of SmartGrids. A specific VSM implementation is then presented in detail together with its mathematical model. The intended emulation of the synchronous machine characteristics is illustrated by numerical simulations. Finally, stability is assessed by analysing the eigenvalues of a small-signal model and their parametric sensitivities.

The metal–organic frameworks M2(dhtp)(H2O)2·8H2O (CPO-27-M, M = Ni, Mg) can be activated to give the empty framework compounds M2(dhtp) with a honeycomb analogous structure containing large micropores of 11–12 Å diameter and a high concentration of open metal sites. These sites play a major role in the adsorption of methane and carbon dioxide, which was studied at pressures up to 100 bar and 50 bar, respectively, and various temperatures in the range of 179 to 473 K. Both gases are taken up by the material in significant amounts. The maximum excess adsorption of CO2 observed at 298 K was 51 wt.% for Ni2(dhtp) and 63 wt.% for Mg2(dhtp). A surprisingly large amount of CO2, in the range 25–30 wt.%, was still adsorbed at 473 K. Up to 18 and 22 wt.% methane were adsorbed at 179 K in the nickel and the magnesium compound, respectively. Congruent with this result is the high isosteric heat of adsorption observed, which was found to be in the range 38–43 kJ mol−1 for CO2 and 20–22 kJ mol−1 for CH4, initially. The heat of adsorption decreases significantly after the open metal sites have been occupied, which also is reflected in the shape of the adsorption isotherms. The vacant coordination site at the metal atom also imparts favorable properties in respect to gas separation onto the material. Breakthrough experiments using Ni2(dhtp) and gas mixtures of CO2–N2 and CO2–CH4 demonstrate the ability of the material to separate these gases. It is shown that carbon dioxide is preferentially adsorbed over methane or nitrogen. In the case of CO2–N2, the retention is quantitative within the precision of the detection system.

The solvent contained within the cylindrical one-dimensional pores of the novel three-dimensional metal organic framework Ni2(dhtp)(H2O)2.8H2O can be removed without decomposition of the network, allowing gas storage within the cavities.

Over the last decade, frequency-droop-based control schemes have become the preferred solution in microgrids dominated by power electronic converters. More recently, the concept of virtual synchronous machines (VSMs) has emerged as an effective method for adding virtual inertia to the power system through the control of power electronic converters. These two approaches have been developed in two separate contexts, but present strong similarities. In fact, they are equivalent under certain conditions, as demonstrated in this letter. Analysis of this equivalence provides additional physics-based insight into the tuning and operation of both types of controllers.