Comb-e-Chem: an e-science research project

The background to the Comb-e-Chem e-Science pilot project funded under the UK-Science Programme is presented and the areas being addresses within chemistry and more specifically combinatorial chemistry are discussed. The ways in which the ideas underlying the application of computer technology can improve the production, analysis and dissemination of chemical information and knowledge in a collaborative environment are discussed

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

Global imbalances, saving glut and investment strike.

The present state of the global economy is characterised by persistent and increasingly polarised current account imbalances, in a context of historically low long-term interest rates, which stand below the equilibrium levels proxied by potential growth and trend inflation. A comprehensive analysis by Ben Bernanke1 attributes those two phenomena to one common cause: a global saving glut outside the United States. The approach below is more pessimistic than the global saving glut theory as far as the diagnosis is concerned, as the most striking feature of the present state of the global economy is not so much a saving glut as an investment strike, in spite of low long-term interest rates. This also affects the US economy where corporate investment remains subdued relative to profi ts, adding to the gradual loss in its tradable productive capacity, possibly to the benefi t of large foreign direct investment outflows. So far, such a model could be seen as sustainable. Indeed, in spite of an increasingly large deterioration in the US net international investment position, the balance of income has remained positive owing to a favourable yield spread between assets and liabilities. However, the tipping point, beyond which net investment income turns negative and therefore becomes a levy on domestic resources, seems to be near. This may lead to serious foreign debt sustainability issues and reinforces the “steep exchange rate adjustment” exit scenario with all its potentially harmful side effects. Recently, some optimistic assessments of exchange-rate-led adjustment have focused on valuation effects, through which a large amount of the US net foreign debt could be wiped out by a US dollar depreciation. We suggest that such an exchange rate shock would be likely to trigger an increase in US interest rates, which makes an exchange rate shock not as painless as it seems for the US economy. Besides, such a shock could be potentially more harmful than previous episodes of sharp US dollar adjustment from the perspective of the global economy, as the ratio of foreign-owned assets in the United States to the world GDP has tripled since the mid-1980s. However, as far as the other exit strategies are concerned, the approach below is more optimistic: since economic policies had a significant influence on the run-up to the current situation of low interest rates/global imbalances, reorienting economic policies may successfully address the issues at stake, leading to a gradual policy-driven resolution process which could be less disruptive than a market-led adjustment. The note is organised as follows: section 1 provides a brief summary of the mechanisms and implications of the “saving glut hypothesis”; section 2 discusses the accuracy of the saving glut hypothesis by looking at savings and investment behaviour in various economic regions; section 3 focuses on the saving/investment balance in the corporate sector, particularly in the United States, and the shift to the rent economy hypothesis and finally section 4 outlines various possible adjustment mechanisms of the global imbalances/low interest rates combination.

Mass transfer enhancement produced by laser induced cavitation

A microelectrode is used to measure the mass transfer perturbation and characteristics during the growth and subsequent collapse of a single bubble (which, following its initial expansion, achieved a maximum radius, Rm, of not, vert, similar500–1000 ?m). This mass transfer enhancement was associated with the forced convection, driven by bubble motion, as the result of a single cavitation event generated by a laser pulse beneath a 25 ?m diameter Au microelectrode. Evidence for bubble growth and rebound is gained from the electrochemical and acoustic measurements. This is supported with high-speed video footage of the events generated. A threshold for the formation of large cavitation bubbles in electrolyte solutions is suggested

Ultrafast control of inelastic tunneling in a double semiconductor quantum

In a semiconductor-based double quantum well (QW) coupled to a degree of freedom with an internal dynamics, we demonstrate that the electronic motion is controllable within femtoseconds by applying appropriately shaped electromagnetic pulses. In particular, we consider a pulse-driven AlxGa1-xAs based symmetric double QW coupled to uniformly distributed or localized vibrational modes and present analytical results for the lowest two levels. These predictions are assessed and generalized by full-fledged numerical simulations showing that localization and time-stabilization of the driven electron dynamics is indeed possible under the conditions identified here, even with a simultaneous excitations of vibrational modes.Comment: to be published in Appl.Phys.Let

The use of happiness research for public policy

Research on happiness tends to follow a "benevolent dictator" approach where politicians pursue people's happiness. This paper takes an antithetic approach based on the insights of public choice theory. First, we inquire how the results of happiness research may be used to improve the choice of institutions. Second, we show that the policy approach matters for the choice of research questions and the kind of knowledge happiness research aims to provide. Third, we emphasize that there is no shortcut to an optimal policy maximizing some happiness indicator or social welfare function since governments have an incentive to manipulate this indicator

Designing experiments for an application in laser and surface Chemistry

We consider the design used to collect data for a Second Harmonic Generation (SHG) experiment, where the behaviour of interfaces between two phases, for example the surface of a liquid, is investigated. These studies have implications in surfactants, catalysis, membranes and electrochemistry. Ongoing work will be described in designing experiments to investigate nonlinear models used to represent the data, relating the intensity of the SHG signal to the polarisation angles of the polarised light beam. The choice of design points and their effect on parameter estimates is investigated. Various designs and the current practice of using equal-spaced levels are investigated, and their relative merits compared on the basis of the overall aim of the chemical study