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Primeur weekly 2020-09-14

Focus

Some RISC-V high performance implementations presented at RISC-V Global Forum by European Processor Initiative, NSITEXE, OpenBLAS, and SemiDynamics ...

Exascale supercomputing

Combustion pioneer named Department of Energy fellow ...

Quantum computing

New method prevents quantum computers from crashing ...

Q-CTRL and Quantum Machines announce partnership to accelerate quantum computing development ...

Cambridge Quantum Computing welcomes Mehdi Bozzo-Rey ...

Focus on Europe

Researchers develop molecule to store solar energy ...

First release of PROCESS software now available ...

From artificial intelligence to nanomaterials and astrophysics - Seven Irish research projects to benefit from EuroHPC Academic Flagship Programme ...

Middleware

SDSC to help create science gateway for new materials discovery ...

Hardware

NCSA's Donna J. Cox honoured with rare IPS Technology Innovation Award ...

Advanced NVMe controller technology for next generation memory devices ...

Credo announces the DOVE platform, its second generation of low power PAM4 DSPs for 100G/200G/400G data networks ...

Tachyum opens U.S., EU and NATO Government Business Unit ...

National Science Foundation awards CENIC an international networking grant for operation of Pacific Wave ...

UCF Consortium receives open source contribution from Arm to speed access to persistent memory storage ...

Liqid announces agreement with Arrow Electronics to bring composable disaggregated infrastructure solutions to data centres worldwide ...

Research and Markets to issue Global Hybrid Memory Cube (HMC) and High-Bandwidth Memory (HBM) Suppliers Strategic Positioning and Leadership Quadrant Report 2020 ...

Genomics England scales up genomic sequencing with Quantum ActiveScale object storage ...

NVIDIA to acquire Arm for $40 billion, creating world's premier computing company for the age of AI ...

Applications

NCSA and University of Illinois announce new Center for AstroPhysical Surveys ...

Lead lab selected for next-generation cosmic microwave background experiment ...

Insilico announces the launch of AI-powered COVIDomic to support COVID-19 research worldwide ...

Model shows that the speed neurons fire impacts their ability to synchronize ...

Physicists achieve tunable spin wave excitation ...

EBRAINS makes bid to enter the European Research Infrastructure Roadmap with ten-country strong coalition and France as lead country ...

Mysterious cellular droplets come into focus ...

The presence of resonating cavities above sunspots has been confirmed ...

The Hospital Clínic and BSC will use artificial intelligence to predict the evolution of patients with COVID-19 ...

ORIGINS - answers to existential questions ...

Altair announces 2020 Global Technology Conference to explore "The Future of..." ...

The Cloud

National Science Foundation-funded CloudBank now operational ...

Schlumberger, IBM and Red Hat announce major hybrid Cloud collaboration for the energy industry ...

Red Hat Marketplace aims to accelerate open hybrid Cloud innovation with certified software solutions ready to run on any Cloud ...

Renesas introduces DDR5 data buffer for high-performance server and Cloud service applications ...

NETINT deploys video transcoding technology in the Nimbix Cloud ...

Researchers develop molecule to store solar energy


Bo Durbeej and his group use advanced computer simulations of chemical reactions, which are performed at the National Supercomputer Centre, NSC, in Linköping. Photo: Thor Balkhed.
31 Aug 2020 Linköping - Researchers at Linköping University have developed a molecule that absorbs energy from sunlight and stores it in chemical bonds. A possible long-term use of the molecule is to capture solar energy efficiently and store it for later consumption.

The Earth receives many times more energy from the sun than we humans can use. This energy is absorbed by solar energy facilities, but one of the challenges of solar energy is to store it efficiently, such that the energy is available when the sun is not shining. This led scientists at Linköping University to investigate the possibility of capturing and storing solar energy in a new molecule.

"Our molecule can take on two different forms: a parent form that can absorb energy from sunlight, and an alternative form in which the structure of the parent form has been changed and become much more energy-rich, while remaining stable. This makes it possible to store the energy in sunlight in the molecule efficiently", stated Bo Durbeej, professor of computational physics in the Department of Physics, Chemistry and Biology at Linköping University, and leader of the study.

The molecule belongs to a group known as "molecular photoswitches". These are always available in two different forms, isomers, that differ in their chemical structures. The two forms have different properties, and in the case of the molecule developed by Linköping Univeristy researchers, this difference is in the energy content. The chemical structures of all photoswitches are influenced by light energy. This means that the structure, and thus the properties, of a photoswitch can be changed by illuminating it. One possible area of application for photoswitches is molecular electronics, in which the two forms of the molecule have different electrical conductivities. Another area is photopharmacology, in which one form of the molecule is pharmacologically active and can bind to a specific target protein in the body, while the other form is inactive.

It's common in research that experiments are done first and theoretical work subsequently confirms the experimental results, but in this case the procedure was reversed. Bo Durbeej and his group work in theoretical chemistry, and conduct calculations and simulations of chemical reactions. This involves advanced computer simulations, which are performed on supercomputers at the National Supercomputer Centre, NSC, in Linköping. The calculations showed that the molecule the researchers had developed would undergo the chemical reaction they required, and that it would take place extremely fast, within 200 femtoseconds. Their colleagues at the Research Centre for Natural Sciences in Hungary were then able to build the molecule, and perform experiments that confirmed the theoretical prediction.

In order to store large amounts of solar energy in the molecule, the researchers have attempted to make the energy difference between the two isomers as large as possible. The parent form of their molecule is extremely stable, a property that within organic chemistry is denoted by saying that the molecule is "aromatic". The basic molecule consists of three rings, each of which is aromatic. When it absorbs light, however, the aromaticity is lost, such that the molecule becomes much more energy-rich. The Linköping University researchers show in their study, published in theJournal of the American Chemical Society, that the concept of switching between aromatic and non-aromatic states of a molecule has a major potential in the field of molecular photoswitches.

"Most chemical reactions start in a condition where a molecule has high energy and subsequently passes to one with a low energy. Here, we do the opposite - a molecule that has low energy becomes one with high energy. We would expect this to be difficult, but we have shown that it is possible for such a reaction to take place both rapidly and efficiently", stated Bo Durbeej.

The researchers will now examine how the stored energy can be released from the energy-rich form of the molecule in the best way.

The research has received financial support from the Olle Engkvist Foundation, the Swedish Research Council, the Hungarian Academy of Sciences, and the National Research, Development and Innovation Office, Hungary. The National Supercomputer Centre, NSC, generously provided computing time.

The article titled " Photoinduced Changes in Aromaticity Facilitate Electrocyclization of Dithienylbenzene Switches ", has been authored by Baswanth Oruganti, Péter Pál Kalapos, Varada Bhargav, Gábor London and Bo Durbeej. It appears in theJournal of the American Chemical Society2020, 142, 32, 13941–13953, and was published online on 15 July 2020 - doi: 10.1021/jacs.0c06327.

Reaction in slow motion.A computer simulation from the researchers shows the chemical reaction in slow motion. This is what happens when the molecule absorbs energy from sunlight and changes its chemical structure to the more energy-rich form. The reaction takes place extremely rapidly, in less than 200 femtoseconds (a femtosecond is0.000,000,000,000,001 seconds).

Source: Linköping University

Back to Table of contents

Primeur weekly 2020-09-14

Focus

Some RISC-V high performance implementations presented at RISC-V Global Forum by European Processor Initiative, NSITEXE, OpenBLAS, and SemiDynamics ...

Exascale supercomputing

Combustion pioneer named Department of Energy fellow ...

Quantum computing

New method prevents quantum computers from crashing ...

Q-CTRL and Quantum Machines announce partnership to accelerate quantum computing development ...

Cambridge Quantum Computing welcomes Mehdi Bozzo-Rey ...

Focus on Europe

Researchers develop molecule to store solar energy ...

First release of PROCESS software now available ...

From artificial intelligence to nanomaterials and astrophysics - Seven Irish research projects to benefit from EuroHPC Academic Flagship Programme ...

Middleware

SDSC to help create science gateway for new materials discovery ...

Hardware

NCSA's Donna J. Cox honoured with rare IPS Technology Innovation Award ...

Advanced NVMe controller technology for next generation memory devices ...

Credo announces the DOVE platform, its second generation of low power PAM4 DSPs for 100G/200G/400G data networks ...

Tachyum opens U.S., EU and NATO Government Business Unit ...

National Science Foundation awards CENIC an international networking grant for operation of Pacific Wave ...

UCF Consortium receives open source contribution from Arm to speed access to persistent memory storage ...

Liqid announces agreement with Arrow Electronics to bring composable disaggregated infrastructure solutions to data centres worldwide ...

Research and Markets to issue Global Hybrid Memory Cube (HMC) and High-Bandwidth Memory (HBM) Suppliers Strategic Positioning and Leadership Quadrant Report 2020 ...

Genomics England scales up genomic sequencing with Quantum ActiveScale object storage ...

NVIDIA to acquire Arm for $40 billion, creating world's premier computing company for the age of AI ...

Applications

NCSA and University of Illinois announce new Center for AstroPhysical Surveys ...

Lead lab selected for next-generation cosmic microwave background experiment ...

Insilico announces the launch of AI-powered COVIDomic to support COVID-19 research worldwide ...

Model shows that the speed neurons fire impacts their ability to synchronize ...

Physicists achieve tunable spin wave excitation ...

EBRAINS makes bid to enter the European Research Infrastructure Roadmap with ten-country strong coalition and France as lead country ...

Mysterious cellular droplets come into focus ...

The presence of resonating cavities above sunspots has been confirmed ...

The Hospital Clínic and BSC will use artificial intelligence to predict the evolution of patients with COVID-19 ...

ORIGINS - answers to existential questions ...

Altair announces 2020 Global Technology Conference to explore "The Future of..." ...

The Cloud

National Science Foundation-funded CloudBank now operational ...

Schlumberger, IBM and Red Hat announce major hybrid Cloud collaboration for the energy industry ...

Red Hat Marketplace aims to accelerate open hybrid Cloud innovation with certified software solutions ready to run on any Cloud ...

Renesas introduces DDR5 data buffer for high-performance server and Cloud service applications ...

NETINT deploys video transcoding technology in the Nimbix Cloud ...