Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents

The H/D exchange of arenes in acidic media by transition-metal and main-group-metal complexes and common inorganic salts was studied. The influence of Lewis acidity, anions, charge, and ligands was evaluated. The results indicate that the determination of H/D exchange activity in acidic media is not related to the formation of metal–carbon bonds (i.e., C–H activation). The combined experimental data (regioselectivity, activation energy, kinetics, isotope effects, solvent effects) and DFT calculations point toward a proton catalysis mechanism. Thus, highly Lewis acidic metal compounds, such as aluminum(III) triflate, were extraordinarily active for the H/D exchange reactions. Indeed, the degree of H/D exchange reactivity allows for a comparative measurement of Lewis acidities

ToCo: An ontology for representing hybrid telecommunication networks

The TOUCAN project proposed an ontology for telecommunication networks with hybrid technologies – the TOUCAN Ontology (ToCo), available at http://purl.org/toco/, as well as a knowledge design pattern Device-Interface-Link (DIL) pattern. The core classes and relationships forming the ontology are discussed in detail. The ToCo ontology can describe the physical infrastructure, quality of channel, services and users in heterogeneous telecommunication networks which span multiple technology domains. The DIL pattern is observed and summarised when modelling networks with various technology domains. Examples and use cases of ToCo are presented for demonstration

Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm

We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface matches the corresponding landscape from density functional theory (DFT) calculations. The procedure performs a sophisticated search in the parameter phase space and converges very quickly. The method is capable of fitting a significant number of structures and corresponding adsorption energies. Water on a ZnO(0001) surface was chosen as a benchmark system but the method is implemented in a flexible way and can be applied to any system of interest. In the present case, pairwise Lennard Jones (LJ) and Coulomb potentials are used to describe the molecule-surface interactions. In the course of the fitting procedure, the LJ parameters are refined in order to reproduce the adsorption energy landscape. The classical model is capable of describing a wide range of energies, which is essential for a realistic description of a fluid-solid interface

A Bayesian Argumentation Framework for Distributed Fault Diagnosis in Telecommunication Networks

Traditionally, fault diagnosis in telecommunication network management is carried out by humans who use software support systems. The phenomenal growth in telecommunication networks has nonetheless triggered the interest in more autonomous approaches, capable of coping with emergent challenges such as the need to diagnose faults' root causes under uncertainty in geographically-distributed environments, with restrictions on data privacy. In this paper, we present a framework for distributed fault diagnosis under uncertainty based on an argumentative framework for multi-agent systems. In our approach, agents collaborate to reach conclusions by arguing in unpredictable scenarios. The observations collected from the network are used to infer possible fault root causes using Bayesian networks as causal models for the diagnosis process. Hypotheses about those fault root causes are discussed by agents in an argumentative dialogue to achieve a reliable conclusion. During that dialogue, agents handle the uncertainty of the diagnosis process, taking care of keeping data privacy among them. The proposed approach is compared against existing alternatives using benchmark multi-domain datasets. Moreover, we include data collected from a previous fault diagnosis system running in a telecommunication network for one and a half years. Results show that the proposed approach is suitable for the motivational scenario

Divergent Views of Hope Influencing Communications Between Parents and Hospital Providers

This study evaluates parents’ and health care providers’ (HCPs) descriptions of hope following counseling of parents at risk of delivering an extremely premature infant. Data came from a longitudinal multiple case study investigation that examined the decision-making and support needs of 40 families and their providers. Semi-structured interviews were conducted before and after delivery. Divergent viewpoints of hope were found between parents and many HCPs and were subsequently coded using content analysis. Parents relied on hope as an emotional motivator, whereas most HCPs described parents’ notions of hope as out of touch with reality. Parents perceived that such divergent beliefs about the role of hope negatively shaped communicative interactions and reduced trust with some of their providers. A deeper understanding of how varying views of hope might shape communications will uncover future research questions and lead to theory-based interventions aimed at improving the process of discussing difficult news with parents

Identifying future study designs for mental health and social wellbeing associated with diets of a cohort living in eco-regions:findings from the INSUM Expert Workshop

Diets influence our mental health and social wellbeing (MHSW) in multiple ways. A rising community concept, Eco-Regions, has gained interest. The research project “Indicators for assessment of health effects of consumption of sustainable, organic school meals in Ecoregions” (INSUM) aims to develop future-oriented research approaches to measure the potential health effects of more sustainable and healthy diets. This first part of the project focuses on MHSW with the goal to identify suitable study designs and indicators. The methodology is based on a 2-day workshop with an interdisciplinary group of experts. This paper describes commonly applied research methods on the nexus between diet and MHSW as presented by the experts and summarises key points from the discussions. The results show that the dominating tool to investigate MSHW is questionnaires. Questionnaires vary largely depending on the research design, such as participants or distribution channels. Cohort studies addressing families and including in-depth interventional and/or experimental studies may be suitable for an Eco-Region investigation. Those MHSW studies can be conducted and combined with measurements of somatic health effects. We conclude that indicators should be seen as complementary rather than independent. Explorative research designs are required to investigate complex Eco-Regions