In the quest for future high-efficient electronic devices, perovskites have emerged as the most promising material candidates by far. The main reason for this is their inbuilt tolerance towards material defects, which, however, is hampered at boundaries between different crystallites in the material. Recently, researchers at the University of Ferrara investigated the behaviour of defects in perovskites in experiments and simulations using PRACE resources and provided valuable insights for the fabrication of future perovskite devices.
Exploring a new measure against heavy metal pollution: Simulations show how bio-waste materials can capture heavy metals in water
Organic waste such as fruit peels or spent coffee grounds can capture toxic heavy metal pollutants in water — a capability which could help to clean contaminated drinking water, especially in developing countries. Now scientists from France and Switzerland performed molecular simulations using PRACE supercomputing resources to gain insight into the mechanisms at play, and to lay the groundwork for a systematic employment of these important processes.
Ocean tides deliver a reliable source of renewable energy that can be harvested with hydrokinetic turbine farms. It is, however, not fully clear yet how a turbine affects the efficiency of another turbine placed in its wake. To better understand this, scientists at the Institute of Marine Engineering in Rome recently performed Large-Eddy Simulations using PRACE resources to analyse a turbine’s wake flow. They not only found valuable insights for efficient hydrokinetic farms, but they also created a basis for more accurate modelling of whole turbine farms.
Proper regulation of lipid metabolism and storage is critical for our health. A central role in this is played by so-called lipid droplets, which are a sort of storage system for lipids and also serve as cellular energy suppliers. To better understand these droplets and how they may affect the development of diseases, Biophysicist Stefano Vanni performed molecular dynamics simulations using PRACE supercomputing resources. The results shed new light on the vital work of phospholipids, and on the mysterious protein seipin.
Big data and artificial intelligence are the revolutionising the world of FinTech. Italian company Axyon AI have developed a proprietary platform that uses machine learning techniques to deliver high-performing investment strategies, and a recent SHAPE project has helped them develop this even further by harnessing the power of HPC clusters.
The COVID-DROPLETS project, led by Dr Gaetano Sardina from Chalmers University of Technology, Sweden, in collaboration with Dr Francesco Picano from University of Padua in Italy, is investigating the lifetime of expiratory droplets released by individuals infected with SARS-CoV-2 (the coronavirus strain causing COVID-19). Surprisingly, the current recommendations to hinder the transmission of respiratory infectious diseases are based on a simple model developed 90 years ago.
The non-coding regions of SARS-CoV-2 RNA play a decisive role in viral replication. Kresten Lindorff-Larsen and Sandro Bottaro of the University of Copenhagen have been using molecular dynamics simulations to predict the structure and dynamics of these regions in the hope that this will enable the development of drugs that target them.
The pandemic has caused us to re-examine many aspects of our lives this year. The CFDforCOVID project, led by Florent Duchaine of CERFACS, has been using fluid dynamics tools usually reserved for aeronautical engines to look at how the virus can spread in enclosed environments such as buildings and vehicles, with the aim of helping to turn them into safer spaces that reduce viral transmission.
Modelling how infectious diseases spread is a complex process that involves not only understanding the virus itself, but also the behaviour of the people who are transmitting it. Rafael Villanueva of the Polytechnic University of Valencia has been leading a project that aims to ramp up the capabilities of his network models to provide a deeper understanding of the COVID-19 pandemic and eventually provide advice on the best vaccination strategies for the near future.
Molecular dynamics simulations allow us to see into the hidden atomic-scale world that makes up everything we see. Understanding SARS-CoV-2 at this level is helping Vangelis Daskalakis of the Cyprus University of Technology to identify weaknesses in the virus that can be exploited and targeted through drugs and vaccines.