Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

Diffusion of Ti through the TiO2 (110) rutile surface plays a key role in the growth and reactivity of TiO2. To understand the fundamental aspects of this important process, we present an analysis of the diffusion of Ti adspecies at the stoichiometric TiO2(110) surface using complementary computational methodologies of density functional theory corrected for on-site Coulomb interactions (DFT+U) and a charge equilibration (QEq) atomistic potential to identify minimum energy pathways. We find that diffusion of Ti from the surface to subsurface (and vice versa) follows an intersticialcy exchange mechanism, involving exchange of surface Ti with the 6-fold coordinated Ti below the bridging oxygen rows. Diffusion in the subsurface between layers also follows an interstitialcy mechanism. The diffusion of Ti is discussed in light of continued attempts to understand the re-oxidation of non-stoichiometric TiO2(110) surfaces.

Century-of-Information Research (CIR): a strategy for research and innovation in the century of information

More data will be produced in the next five years than in the entire history of human kind, a digital deluge that marks the beginning of the Century of Information. Through a year-long consultation with UK researchers, a coherent strategy has been developed, which will nurture Century-of-Information Research (CIR); it crystallises the ideas developed by the e-Science Directors' Forum Strategy Working Group. This paper is an abridged version of their latest report which can be found at: http://wikis.nesc.ac.uk/escienvoy/Century_of_Information_Research_Strategy which also records the consultation process and the affiliations of the authors. This document is derived from a paper presented at the Oxford e-Research Conference 2008 and takes into account suggestions made in the ensuing panel discussion. The goals of the CIR Strategy are to facilitate the growth of UK research and innovation that is data and computationally intensive and to develop a new culture of 'digital-systems judgement' that will equip research communities, businesses, government and society as a whole, with the skills essential to compete and prosper in the Century of Information. The CIR Strategy identifies a national requirement for a balanced programme of coordination, research, infrastructure, translational investment and education to empower UK researchers, industry, government and society. The Strategy is designed to deliver an environment which meets the needs of UK researchers so that they can respond agilely to challenges, can create knowledge and skills, and can lead new kinds of research. It is a call to action for those engaged in research, those providing data and computational facilities, those governing research and those shaping education policies. The ultimate aim is to help researchers strengthen the international competitiveness of the UK research base and increase its contribution to the economy. The objectives of the Strategy are to better enable UK researchers across all disciplines to contribute world-leading fundamental research; to accelerate the translation of research into practice; and to develop improved capabilities, facilities and context for research and innovation. It envisages a culture that is better able to grasp the opportunities provided by the growing wealth of digital information. Computing has, of course, already become a fundamental tool in all research disciplines. The UK e-Science programme (2001-06)—since emulated internationally—pioneered the invention and use of new research methods, and a new wave of innovations in digital-information technologies which have enabled them. The Strategy argues that the UK must now harness and leverage its own, plus the now global, investment in digital-information technology in order to spread the benefits as widely as possible in research, education, industry and government. Implementing the Strategy would deliver the computational infrastructure and its benefits as envisaged in the Science & Innovation Investment Framework 2004-2014 (July 2004), and in the reports developing those proposals. To achieve this, the Strategy proposes the following actions: support the continuous innovation of digital-information research methods; provide easily used, pervasive and sustained e-Infrastructure for all research; enlarge the productive research community which exploits the new methods efficiently; generate capacity, propagate knowledge and develop skills via new curricula; and develop coordination mechanisms to improve the opportunities for interdisciplinary research and to make digital-infrastructure provision more cost effective. To gain the best value for money strategic coordination is required across a broad spectrum of stakeholders. A coherent strategy is essential in order to establish and sustain the UK as an international leader of well-curated national data assets and computational infrastructure, which is expertly used to shape policy, support decisions, empower researchers and to roll out the results to the wider benefit of society. The value of data as a foundation for wellbeing and a sustainable society must be appreciated; national resources must be more wisely directed to the collection, curation, discovery, widening access, analysis and exploitation of these data. Every researcher must be able to draw on skills, tools and computational resources to develop insights, test hypotheses and translate inventions into productive use, or to extract knowledge in support of governmental decision making. This foundation plus the skills developed will launch significant advances in research, in business, in professional practice and in government with many consequent benefits for UK citizens. The Strategy presented here addresses these complex and interlocking requirements.

Evidence of systematic approaches to innovation in facilities management

Purpose – This paper seeks to examine the nature of “service innovation” in the facilities management (FM) context. It reviews recent thinking on “service innovation” as distinct from “product innovation”. Applying these contemporary perspectives it describes UK case studies of 11 innovations in different FM organisations. These include both in-house client-based innovations and third-party innovations. Design/methodology/approach – The study described in the paper encompasses 11 different innovations that constitute a mix of process, product and practice innovations. All of the innovations stem from UK-based organisations that were subject to in-depth interviews regarding the identification, screening, commitment of resources and implementation of the selected innovations. Findings – The research suggested that service innovation is highly active in the UK FM sector. However, the process of innovation rarely followed a common formalized path. Generally, the innovations were one-shot commitments at the early stage. None of the innovations studied failed to proceed to full adoption stage. This was either due to the reluctance of participating organisations to volunteer “tested but unsuccessful” innovations or the absence of any trial methods that might have exposed an innovations shortcomings. Research limitations/implications – The selection of innovations was restricted to the UK context. Moreover, the choice of innovations was partly determined by the innovating organisation. This selection process appeared to emphasise “one-shot” high profile technological innovations, typically associated with software. This may have been at the expense of less resource intensive, bottom-up innovations. Practical implications – This paper suggests that there is a role for “research and innovation” teams within larger FM organisations, whether they are client-based or third-party. Central to this philosophy is an approach that is open to the possibility of failure. The innovations studied were risk averse with a firm commitment to proceed at the early stage. Originality/value – This paper introduces new thinking on the subject of “service innovation” to the context of FM. It presents research and development as a planned solution to innovation. This approach will enable service organisations to fully test and exploit service innovations.

Learning across business sectors: facets of innovation in aerospace and construction

Innovation is notoriously difficult to define and is invariably intertwined with issues of knowledge creation, continuous improvement and organisational change. An extensive literature classifies numerous types of innovation and militates against any simplistic attempt at definition. It is widely accepted that innovation is at least partly dependent upon the surrounding environment. Industry recipes and institutionally embedded practices shape the environment within which innovation occurs. Recent research directions have addressed the diffusion of innovation and its dependence upon social and institutional structures. In this respect, it is highly pertinent to compare the way that innovation is interpreted and enacted in different industrial sectors. The comparison between UK aerospace and construction is especially revealing because the two sectors are so different and therefore constitute radically different climates for innovation. Empirical research is reported based on semi-structured interviews with practitioners from both sectors. Interpretations of innovation are found to differ dramatically between aerospace and construction. Within the context of an ongoing struggle to define innovation, both industries are striving to become more innovative. The aerospace sector is found to emphasise technical innovation whereas the construction sector emphasises process innovation. An overriding cultural bias in Western economies towards technological innovation results in the common perception that aerospace is much more innovative than construction. The experienced realities of practitioners in the two sectors are much more complex.

Observed adaptation to climate change: UK evidence of transition to a well-adapting society

This paper investigates whether and to what extent a wide range of actors in the UK are adapting to climate change, and whether this is evidence of a social transition. We document evidence of over 300 examples of early adopters of adaptation practice to climate change in the UK. These examples span a range of activities from small adjustments (or coping) to building adaptive capacity, implementing actions and creating deeper systemic change in public and private organisations in a range of sectors. We find that adaptation in the UK has been dominated by government initiatives and has principally occurred in the form of research into climate change impacts. These actions within government stimulate a further set of actions at other scales in public agencies, regulatory agencies and regional government (or in the devolved administrations), though with little real evidence of climate change adaptation initiatives trickling down to local government level. The water supply and flood defence sectors, requiring significant investment in large scale infrastructure such as reservoirs and coastal defences, have invested more heavily in identifying potential impacts and adaptations. Economic sectors that are not dependent on large scale infrastructure appear to be investing far less effort and resources in preparing for climate change. We conclude that while the government-driven top-down targeted adaptation approach has generated anticipatory action at low cost, it may also have created enough niche activities to allow for diffusion of new adaptation practices in response to real or perceived climate change. These results have significant implications for how climate policy can be developed to support autonomous adaptors in the UK and other countries.

Properties of thick evaporated layers of PbTe

The changes in the optical transparency of PbTe monolayers induced by post-evaporation heat treatment are described. The monolayers are typically a few microns in thickness and heat treatment reduces the carrier density from about 1018 (n-type) per cm3 to 1017 per cm3 : the source material is 1019 (ptype) per cm3. The process seems to involve the diffusion of O2 at a reaction rate equivalent to an energy of 0.83 eV.

Constraint release in entangled binary blends of linear polymers: a molecular dynamics study

We present extensive molecular dynamics simulations of the dynamics of diluted long probe chains entangled with a matrix of shorter chains. The chain lengths of both components are above the entanglement strand length, and the ratio of their lengths is varied over a wide range to cover the crossover from the chain reptation regime to tube Rouse motion regime of the long probe chains. Reducing the matrix chain length results in a faster decay of the dynamic structure factor of the probe chains, in good agreement with recent neutron spin echo experiments. The diffusion of the long chains, measured by the mean square displacements of the monomers and the centers of mass of the chains, demonstrates a systematic speed-up relative to the pure reptation behavior expected for monodisperse melts of sufficiently long polymers. On the other hand, the diffusion of the matrix chains is only weakly perturbed by the diluted long probe chains. The simulation results are qualitatively consistent with the theoretical predictions based on constraint release Rouse model, but a detailed comparison reveals the existence of a broad distribution of the disentanglement rates, which is partly confirmed by an analysis of the packing and diffusion of the matrix chains in the tube region of the probe chains. A coarse-grained simulation model based on the tube Rouse motion model with incorporation of the probability distribution of the tube segment jump rates is developed and shows results qualitatively consistent with the fine scale molecular dynamics simulations. However, we observe a breakdown in the tube Rouse model when the short chain length is decreased to around N-S = 80, which is roughly 3.5 times the entanglement spacing N-e(P) = 23. The location of this transition may be sensitive to the chain bending potential used in our simulations.

Establishing a connection between knowledge transfer and innovation diffusion

Successful innovation diffusion process may well take the form of knowledge transfer process. Therefore, the primary objectives of this paper include: first, to evaluate the interrelations between transfer of knowledge and diffusion of innovation; and second to develop a model to establish a connection between the two. This has been achieved using a four-step approach. The first step of the approach is to assess and discuss the theories relating to knowledge transfer (KT) and innovation diffusion (ID). The second step focuses on developing basic models for KT and ID, based on the key theories surrounding these areas. A considerable amount of literature has been written on the association between knowledge management and innovation, the respective fields of KT and ID. The next step, therefore, explores the relationship between innovation and knowledge management in order to identify the connections between the latter, i.e. KT and ID. Finally, step four proposes and develops an integrated model for KT and ID. As the developed model suggests the sub-processes of knowledge transfer can be connected to the innovation diffusion process in several instances as discussed and illustrated in the paper.

A socio-technical network approach to the adoption of low and zero carbon technologies in new housing

Housing in the UK accounts for 30.5% of all energy consumed and is responsible for 25% of all carbon emissions. The UK Government’s Code for Sustainable Homes requires all new homes to be zero carbon by 2016. The development and widespread diffusion of low and zero carbon (LZC) technologies is recognised as being a key solution for housing developers to deliver against this zero-carbon agenda. The innovation challenge to design and incorporate these technologies into housing developers’ standard design and production templates will usher in significant technical and commercial risks. In this paper we report early results from an ongoing Engineering and Physical Sciences Research Council project looking at the innovation logic and trajectory of LZC technologies in new housing. The principal theoretical lens for the research is the socio-technical network approach which considers actors’ interests and interpretative flexibilities of technologies and how they negotiate and reproduce ‘acting spaces’ to shape, in this case, the selection and adoption of LZC technologies. The initial findings are revealing the form and operation of the technology networks around new housing developments as being very complex, involving a range of actors and viewpoints that vary for each housing development.

Factors influencing adoption of improved grassland management by small-scale dairy farmers in central Mexico and the implications for future research on smallholder adoption in developing countries

There have been limited recent advances in understanding of what influences uptake of innovations despite the current international focus on smallholder agriculture as a means of achieving food security and rural development. This paper provides a rigorous study of factors influencing adoption by smallholders in central Mexico and builds on findings to identify a broad approach to significantly improve research on and understanding of factors influencing adoption by smallholders in developing countries. Small-scale dairy systems play an important role in providing income, employment and nutrition in the highlands of central Mexico. A wide variety of practices and technologies have been promoted by the government public services to increase milk production and economic efficiency, but there have been very low levels of uptake of most innovations, with the exception of improving grassland through introduction of grass varieties together with management practices. A detailed study was conducted with 80 farmers who are already engaged with the use of this innovation to better understand the process of adoption and identify socioeconomic and farm variables, cognitive (beliefs), and social–psychological (social norms) factors associated with farmers' use of improved grassland. The Theory of Reasoned Action (TRA) was used as a theoretical framework and Spearman Rank Order correlation was conducted to analyse the data. Most farmers (92.5%) revealed strong intention to continue to use improved grassland (which requires active management and investment of resources) for the next 12 months; whereas 7.5% of farmers were undecided and showed weak intention, which was associated with farmers whose main income was from non-farm activities as well as with farmers who had only recently started using improved grassland. Despite farmers' experience of using improved grassland (mean of 18 years) farmers' intentions to continue to adopt it was influenced almost as much by salient referents (mainly male relatives) as by their own attitudes. The hitherto unnoticed longevity of the role social referents play in adoption decisions is an important finding and has implications for further research and for the design of extension approaches. The study demonstrates the value and importance of using TRA or TPB approaches to understand social cognitive (beliefs) and social–psychological (social norms) factors in the study of adoption. However, other factors influencing adoption processes need to be included to provide fuller understanding. An approach that would enable this, and the development of more generalisable findings than from location specific case studies, and contribute to broader conceptualisation, is proposed.

An evolutionary innovation perspective on the selection of low and zero carbon technologies in new housing

The Code for Sustainable Homes (the Code) will require new homes in the United Kingdom to be ‘zero carbon’ from 2016. Drawing upon an evolutionary innovation perspective, this paper contributes to a gap in the literature by investigating which low and zero carbon technologies are actually being used by house builders, rather than the prevailing emphasis on the potentiality of these technologies. Using the results from a questionnaire three empirical contributions are made. First, house builders are selecting a narrow range of technologies. Second, these choices are made to minimise the disruption to their standard design and production templates (SDPTs). Finally, the coalescence around a small group of technologies is expected to intensify with solar-based technologies predicted to become more important. This paper challenges the dominant technical rationality in the literature that technical efficiency and cost benefits are the primary drivers for technology selection. These drivers play an important role but one which is mediated by the logic of maintaining the SDPTs of the house builders. This emphasises the need for construction diffusion of innovation theory to be problematized and developed within the context of business and market regimes constrained and reproduced by resilient technological trajectories.

The emergence of Agribusiness in Europe and the development of the Western European broiler chicken industry, 1945-73

This article presents new data on the emergence and growth of the leading Western European poultry industries after 1945. It shows that those countries where poultry output grew most quickly – especially the UK, Italy and Spain – were also the countries where the agricultural sectors adopted US technologies and US agribusiness organizational structures most vigorously. Elsewhere in Western Europe, poultry output grew much less quickly and the adoption of agribusiness structures lagged behind. By contrast, the poultry sector in the USSR was based on the Soviet collectivist system. This was the largest poultry sector in Europe, but also much less efficient. The article suggests therefore that the diffusion of agribusiness and the increase in poultry output were deeply entwined across Europe, with potentially important consequences for the different roles and impacts of agribusiness in Europe.

Effects of high hydrostatic pressure and chemical reduction on the emulsification properties of gum arabic

Gum arabic is widely used in the food industry as an additive, both as a thickener and an emulsifier. This study has compared the emulsification properties of two types of gums, KLTA (Acacia senegal) and GCA (Acacia seyal), both in their native/untreated forms and after exposure to high pressure (800 MPa). Further studies were undertaken to chemically modify the disulphide linkages present and to investigate the effects of their reduction on the diffusion of the carbohydrate materials. The emulsification properties of the gum samples were examined by determining the droplet size distribution in a ‘‘model’’ oil-in-water system. Results showed that high pressure treatment and chemical reduction of gums changed the emulsification properties of both gums. The high molecular weight component in arabinogalactanproteins (AGP/GP), and more ‘‘branched’’ carbohydrates present in gum arabic, may be responsible for the emulsification properties of GCA gum, indicating that the emulsification mechanisms for KLTA and GCA were different.

A process-based analysis of ocean heat uptake in an AOGCM with an eddy-permitting ocean component

About 90% of the anthropogenic increase in heat stored in the climate system is found the oceans. Therefore it is relevant to understand the details of ocean heat uptake. Here we present a detailed, process-based analysis of ocean heat uptake (OHU) processes in HiGEM1.2, an atmosphere-ocean general circulation model (AOGCM) with an eddy-permitting ocean component of 1/3 degree resolution. Similarly to various other models, HiGEM1.2 shows that the global heat budget is dominated by a downward advection of heat compensated by upward isopycnal diffusion. Only in the upper tropical ocean do we find the classical balance between downward diapycnal diffusion and upward advection of heat. The upward isopycnal diffusion of heat is located mostly in the Southern Ocean, which thus dominates the global heat budget. We compare the responses to a 4xCO2 forcing and an enhancement of the windstress forcing in the Southern Ocean. This highlights the importance of regional processes for the global ocean heat uptake. These are mainly surface fluxes and convection in the high latitudes, and advection in the Southern Ocean mid-latitudes. Changes in diffusion are less important. In line with the CMIP5 models, HiGEM1.2 shows a band of strong OHU in the mid-latitude Southern Ocean in the 4xCO2 run, which is mostly advective. By contrast, in the high-latitude Southern Ocean regions it is the suppression of convection that leads to OHU. In the enhanced windstress run, convection is strengthened at high Southern latitudes, leading to heat loss, while the magnitude of the OHU in the Southern mid-latitudes is very similar to the 4xCO2 results. Remarkably, there is only very small global OHU in the enhanced windstress run. The wind stress forcing just leads to a redistribution of heat. We relate the ocean changes at high southern latitudes to the effect of climate change on the Antarctic Circumpolar Current (ACC). It weakens in the 4xCO2 run and strengthens in the wind stress run. The weakening is due to a narrowing of the ACC, caused by an expansion of the Weddell Gyre, and a flattening of the isopycnals, which are explained by a combination of the wind stress forcing and increased precipitation.

POZylation: a new approach to enhance nanoparticle diffusion through mucosal barriers

The increasing use of nanoparticles in the pharmaceutical industry is generating concomitant interest in developing nanomaterials that can rapidly penetrate into, and permeate through, biological membranes to facilitate drug delivery and improve the bioavailability of active pharmaceutical ingredients. Here, we demonstrate that the permeation of thiolated silica nanoparticles through porcine gastric mucosa can be significantly enhanced by their functionalization with either 5 kDa poly(2-ethyl-2-oxazoline) or poly(ethylene glycol). Nanoparticle diffusion was assessed using two independent techniques; Nanoparticle Tracking Analysis, and fluorescence microscopy. Our results show that poly(2-ethyl-2-oxazoline) and poly(ethylene glycol) have comparable abilities to enhance diffusion of silica nanoparticles in mucin dispersions and through the gastric mucosa. These findings provide a new strategy in the design of nanomedicines, by surface modification or nanoparticle core construction, for enhanced transmucosal drug delivery.