Coupling Interrupted Fischer and Multicomponent Joullié-Ugi to Chase Chemical Diversity: from Batch to Sustainable Flow Synthesis of Peptidomimetics

The generation of peptidomimetic substructures for medicinal chemistry purposes requires effective and divergent synthetic methods. We present in this work an efficient flow process that allows quick modulation of reagents for Joullié-Ugi multicomponent reaction, using spiroindolenines as core motifs. This sterically hindered imine equivalent could successfully be diversified using various isocyanides and amino acids in generally good space-time yields. A telescoped flow process combining interrupted Fischer reaction for spiroindolenine synthesis and subsequent Joullié-Ugi-type modification resulted in product formation in very good overall yield in less than 2 hours compared to 48 hours required in batch mode. The developed protocol can be seen as a general tool for rapid and facile generation of peptidomimetic compounds. We also showcase preliminary biological assessments for the prepared compounds.     

Professor Geoffrey Petts (1953–2018): An outstanding interdisciplinary river scientist

This paper provides an introduction and an editorial to this special issue of River Research and Applications by documenting the contributions made by Professor Geoffrey Petts to our interdisciplinary understanding of the functioning of rivers and their floodplains and their sustainable management. We outline Geoff's career, which framed not only his research but its communication through his inspirational teaching but also included very high level and innovative contributions to the management and development of several UK universities. We then explain how and why Geoff was an outstanding interdisciplinary river scientist and how he communicated his science through both integrative books and book chapters and also research papers that developed eight complementary research themes. Lastly, we introduce the papers in this special issue and show how they provide inputs to Geoff's areas of research interest.     

Automatic word naming recognition for an on-line aphasia treatment system

One of the most common effects among aphasia patients is the difficulty to recall names or words. Typically, word retrieval problems can be treated through word naming therapeutic exercises. In fact, the frequency and the intensity of speech therapy are key factors in the recovery of lost communication functionalities. In this sense, speech and language technology can have a relevant contribution in the development of automatic therapy methods. In this work, we present an on-line system designed to behave as a virtual therapist incorporating automatic speech recognition technology that permits aphasia patients to perform word naming training exercises. We focus on the study of the automatic word naming detector module and on its utility for both global evaluation and treatment. For that purpose, a database consisting of word naming therapy sessions of aphasic Portuguese native speakers has been collected. In spite of the different patient characteristics and speech quality conditions of the collected data, encouraging results have been obtained thanks to a calibration method that makes use of the patients’ word naming ability to automatically adapt to the patients’ speech particularities.     

Understanding the diffusion of mobile digital content: a growth curve modelling approach

While the sales of mobile digital content have been growing exponentially, the understanding of its diffusion remains limited in the literature. In this study, we set out to enrich this understanding using a growth curve modelling approach. We applied four widely used growth curve models of innovation diffusion and compared their performance in explaining the diffusion of mobile digital content empirically. Analysis based on the data collected on a product adopted by nearly 30 million mobile phone users over a 149-week period in 31 regions in China revealed that the Gompertz model was the most effective model in depicting the diffusion process, with more than 99 % of the variance explained. Moreover, we found that population, urbanization, education level, and mobile technology usage were significant determinants of various parameters such as the diffusion rate and inflection point of the diffusion process, respectively. Implications for both researchers and practitioners are discussed.     

Interventions for long-term software security: Creating a lightweight program of assurance techniques for developers

Though some software development teams are highly effective at delivering security, others either do not care or do not have access to security experts to teach them how. Unfortunately, these latter teams are still responsible for the security of the systems they build: systems that are ever more important to ever more people. We propose that a series of lightweight interventions, six hours of facilitated workshops delivered over three months, can improve a team's motivation to consider security and awareness of assurance techniques, changing its security culture even when no security experts are involved. The interventions were developed after an Appreciative Inquiry and Grounded Theory survey of security professionals to find out what approaches work best. We tested the interventions in a participatory action research field study where we delivered the workshops to three software development organizations and evaluated their effectiveness through interviews beforehand, immediately afterwards, and after twelve months. We found that the interventions can be effective with teams with limited or no security experience and that improvement is long-lasting. This approach and the learning points arising from the work here have the potential to be applied in many development teams, improving the security of software worldwide.     

The multiphysics modeling of heat and moisture induced stress and strain of historic building materials and artefacts

The basic structure of historic sites and their associated interior artefacts can be damaged or even destroyed by climate change. The evaluation of combined heat and moisture induced stress and strain (HMSS) can predict possible damage-related processes. In this paper, the development of one- and two-dimensional HMSS models of building materials and artefacts in COMSOL Multiphysics Version 4, a commercial finite element software, is presented. The validation of the numerical models is revealed using analytical, numerical and experimental solutions. As a result, the HMSS model was shown to be an adequate predictive tool to determine possible damage-related processes in building assemblies and artefacts.     

The benefits of planar circular mouths on suction feeding performance

Suction feeding is the most common form of prey capture across aquatic feeding vertebrates and many adaptations that enhance efficiency and performance are expected. Many suction feeders have mechanisms that allow the mouth to form a planar and near-circular opening that is believed to have beneficial hydrodynamic effects. We explore the effects of the flattened and circular mouth opening through computational fluid dynamics simulations that allow comparisons with other mouth profiles. Compared to mouths with lateral notches, we find that the planar mouth opening results in higher flow rates into the mouth and a region of highest flow that is positioned at the centre of the mouth aperture. Planar mouths provide not only for better total fluid flow rates through the mouth but also through the centre of the mouth near where suction feeders position their prey. Circular mouths are shown to provide the quickest capture times for spherical and elliptical prey because they expose the prey item to a large region of high flow. Planar and circular mouths result in higher flow velocities with peak flow located at the centre of the mouth opening and they maximize the capacity of the suction feeders to exert hydrodynamic forces on the prey.     

The role of the methyl ester moiety in biodiesel combustion: A kinetic modeling comparison of methyl butanoate and n-butane

Growth of the biodiesel industry has motivated increased study of the combustion characteristics of its constituent molecules and building combustion modeling capability. Understanding how these characteristics differ between bio-derived and conventional diesel fuels can help in evaluating biodiesel performance. A kinetic modeling comparison of methyl butanoate and n-butane, its corresponding alkane, contrasted the combustion of methyl esters and normal alkanes, towards understanding the effect of the methyl ester moiety. Utilizing a combined n-heptane and methyl butanoate kinetic mechanism in shock tube simulations, the results predicted no region of negative temperature coefficient (NTC) behavior for methyl butanoate, compared to a well defined NTC region for n-butane. We observed that oxidation pathways associated with the methyl ester moiety inhibited NTC behavior, through increased production of hydroperoxy radicals (HO₂) instead of hydroxyl radicals (OH). In addition, we compared the evolution of carbon monoxide, carbon dioxide, ethylene and acetylene. The early formation of CO and CO₂, directly from methyl butanoate, revealed unique reaction pathways that also influenced a reduction in soot precursor formation. Overall, these results will help to understand how combustion processes change with the inclusion of oxygenated fuels, which will inform the study and design of combustion technologies.