Closing the gap between theory and experiment for lithium manganese oxide spinels using a high dimensional neural network potential

Many positive electrode materials in lithium ion batteries include transition metals, which are difficult to describe by electronic structure methods like density functional theory DFT due to the presence of multiple oxidation states. A prominent example is the lithium manganese oxide spinel LixMn2O4 with 0 amp; 8804; x amp; 8804; 2. While DFT, employing the local hybrid functional PBE0r, provides a reliable description, the need for extended computer simulations of large structural models remains a significant challenge. Here, we close this gap by constructing a DFT based high dimensional neural network potential HDNNP providing accurate energies and forces at a fraction of the computational costs. As different oxidation states and the resulting Jahn Teller distortions represent a new level of complexity for HDNNPs, the potential is carefully validated by performing x ray diffraction experiments. We demonstrate that the HDNNP provides atomic level details and is able to predict a series of properties like the lattice parameters and expansion with increasing Li content or temperature, the orthorhombic to cubic transition, the lithium diffusion barrier, and the phonon frequencies. We show that for understanding these properties access to large time and length scales as enabled by the HDNNP is essential to close the gap between theory and experimen

Joint action malnutrition in the elderly (MaNuEL) knowledge hub: summary of project findings

Purpose The Joint Action Malnutrition in the Elderly (MaNuEL) Knowledge Hub was established to extend scientific knowledge, strengthen evidence-based practice, build a sustainable, transnational network of experts and harmonize research and clinical practice in the field of protein-energy malnutrition in older persons. This paper aims to summarize the main scientific results achieved during the 2-year project and to outline the recommendations derived. Methods 22 research groups from seven countries (Austria, France, Germany, Ireland, Spain, The Netherlands and New Zealand) worked together on 6 relevant domains of malnutrition-i.e. prevalence, screening, determinants, treatment, policy measures and education for health care professionals-making use of existing datasets, evidence and expert knowledge. Results Four systematic reviews, six secondary data analyses of existing cohort and intervention studies, two web-based surveys and one Delphi study were performed. In addition, a scoring system to rate malnutrition screening tools and a theoretical framework on the aetiology of malnutrition in older persons were developed. Based on these activities and taking existing evidence into consideration, 13 clinical practice, 9 research and 4 policy recommendations were developed. The MaNuEL Toolbox was created and made available to effectively distribute and disseminate the MaNuEL results and recommendations. Conclusions The MaNuEL Knowledge Hub successfully achieved its aims. Results and recommendations will support researchers, healthcare professionals, policy-makers as well as educational institutes to advance their efforts in tackling the increasing problem of protein-energy malnutrition in the older population. Key summary pointsAim To summarize the main scientific results achieved during the 2-year Joint Action Malnutrition in the Elderly (MaNuEL) project and to outline the recommendations derived. Findings Four systematic reviews, six secondary data analyses of existing cohort and intervention studies, two web-based surveys and one Delphi study were performed. In addition, a scoring system to rate malnutrition screening tools and a theoretical framework (DoMAP) on the aetiology of malnutrition in older persons were developed. Message The MaNuEL Toolbox was made available to effectively distribute and disseminate the MaNuEL results and recommendations, which will support researchers, healthcare professionals, policy-makers as well as educational institutes to advance their efforts in tackling the increasing problem of protein-energy malnutrition in the older population