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Primeur weekly 2020-05-18

Focus

SiPearl's chip will be a platform open to other start-ups to develop accelerators for - An interview with Philippe Notton from SiPearl ...

Exascale supercomputing

Atos launches first supercomputer equipped with NVIDIA A100 GPU ...

Quantum computing

Start of the Fraunhofer Competence Center "Quantum Computing Baden-Württemberg" ...

ADVA brings post-quantum security to packet networks ...

Atos delivers its Quantum Learning Machine to Japan ...

Machine learning cracks quantum chemistry conundrum ...

Making quantum 'waves' in ultrathin materials ...

Seeqc UK awarded GBP 1,8 million in grants to advance quantum computing initiatives ...

Rising investments in quantum technology to boost market growth ...

Total is exploring quantum algorithms to improve CO2 capture ...

Middleware

Mentor Graphics and the University of Basel join the OpenMP effort ...

Hardware

NVIDIA's new Ampere data centre GPU in full production ...

Karlsruhe Institute of Technology procures new supercomputer ...

DDN announces A3I suppport for NVIDIA DGX A100 ...

Yvonne Walker recognized as one of CRN's 2020 Women of the Channel ...

Supermicro expands portfolio with fully integrated NVIDIA A100 GPU-powered systems delivering 5 Petaflop/s of AI performance in a single 4U server ...

Artificial synapses on design ...

Light, fantastic: the path ahead for faster, smaller computer processors ...

OpenFabrics Alliance (OFA) and Gen-Z Consortium announce MoU agreement ...

Tachyum achieves 90 percent of silicon laid for its Prodigy Universal Processor ...

Intel Capital invests $132 million in 11 disruptive technology start-ups ...

Inspur releases five new AI servers powered by NVIDIA A100 Tensor Core GPUs ...

Research and Markets issues Global High-Performance Computing as a Service Market Analysis and Industry Forecasts to 2026 ...

Asperitas and maincubes partner to deliver immersion cooling solutions in dedicated colocation suites ...

Delivery of supercomputer Fugaku completed ...

Applications

Supercomputer simulations help advance electrochemical reaction research ...

3D-printed nuclear reactor promises faster, more economical path to nuclear energy ...

GCS centres support research to mitigate impact of COVID-19 pandemic ...

NIST scientists create new recipe for single-atom transistors ...

ACM service awards recognize leaders who strengthen the computing community ...

New research launched on airborne virus transmission in buildings ...

Seeing the universe through new lenses ...

Liqid delivers industry's fastest single-socket server ...

National Science Foundation grant backs funcX: A smart, automated delegator for computational research ...

Educating the next generation of supercomputer users with Blue Waters ...

The Cloud

Innovium introduces TERALYNX 8, world's highest performance programmable switch for data centre networks with 25,6 Tbps throughput and support for 112 Gbps SerDes I/O ...

Wiwynn unveils standalone rack-level liquid cooling solution for OCP ORV3 at 2020 OCP Virtual Summit ...

Crowd Machine Platform is powered by Oracle Cloud and now available in the Oracle Cloud Marketplace ...

Supercomputer simulations help advance electrochemical reaction research


Electrochemical reduction of carbon dioxide catalyzed by single nickel atom embedded in graphene with nitrogen dopant; 'e' represents the electrons. Credit: Xunhua Zhao and Yuanyue Liu, UT-Austin.
11 May 2020 San Diego - Single-atom catalysts have recently emerged as promising innovations for solving environmental and energy issues. One such example, nickel embedded in graphene - a thin layer of graphite, has been shown to convert carbon dioxide, a molecule that causes the greenhouse effect, into carbon monoxide, an important feedstock for chemical engineering.

As a poisonous gas, carbon monoxide is often converted into carbon dioxide, such as in cars and trucks equipped with catalytic converters. This process is the reverse, which at first may sound a bit odd, but provides an important role in synthesizing valuable chemicals to use as electricity in lieu of the Earth's quickly depleting fossil fuels.

However, a better understanding of the atomic structure of this concoction is needed before nickel-embedded graphene can be used on a regular basis. To help with this challenge, researchers from the University of Texas at Austin recently simulated the catalytic mechanism and atomic structure of nickel-doped graphene using Comet at the San Diego Supercomputer Center (SDSC) and Stampede2 at the Texas Advanced Computing Center (TACC). The simulations showed a clear picture of the catalyst’s atomic structure so that researchers were able to better understand critical effects of surface change and hydrogen bonding, which were overlooked in previous models.

"Our work unveils the structure and mechanism underlying the performance of the catalyst - we found that the catalysis arises from the structure where the nickel atom is bonded with one nitrogen and three carbon atoms", stated Yuanyue Liu, an assistant professor of computational materials science at UT-Austin. "This structure can carry more charges than other hypothesized structures, and having more charges makes the electrochemical reaction faster, which means that the carbon dioxide can be converted to carbon monoxide with a higher rate."

Yuanyue Liu further explained that this reaction can be facilitated by hydrogen bonding between water and the polar intermediate species generated during reaction, making it more favourable over other competing reactions that do not produce polar intermediate.

"This study not only explained a long-standing puzzle for an important catalyst but also highlighted the critical roles of change capacity and hydrogen bonding, which can help elucidate the mechanisms of other heterogeneous electrocatalysts in water to enable better design", stated Yuanyue Liu.

Published last month in the Journal of The American Chemical Society , Yuanyue Liu and co-author Xunhua Zhao discussed their future plans to advance their studies on electrochemical reactions for energy conversion. Xunhua Zhao, a postdoctoral student at UT-Austin, explained the importance of utilizing supercomputers for this work.

"Our simulations required hundreds of CPUs running parallelly for tens of hours per calculation", stated Xunhua Zhao. "We relied heavily on Comet and Stampede2 to accurately model the complex processes of charge transfer and dynamically evolving hydrogen-bond networks."

Specifically, Yuanyue Liu and Xunhua Zhao used a molecular dynamics simulation technique based on quantum mechanics - an examination of molecular structure. They are now focused on collaborations with experimentalists to test their computational results.

This research was funded by National Science Foundation (1900039), the Welch Foundation (F-1959-20180324), and the Extreme Science and Engineering Discovery Environment (TG-CHE1900065).

Computer simulations reveal how water reacts with carbon dioxide, catalyzed by charged single nickel atom in graphene. Video Credit: Xunhua Zhao and Yuanyue Liu, UT- Austin.
Source: San Diego Supercomputer Center - SDSC

Back to Table of contents

Primeur weekly 2020-05-18

Focus

SiPearl's chip will be a platform open to other start-ups to develop accelerators for - An interview with Philippe Notton from SiPearl ...

Exascale supercomputing

Atos launches first supercomputer equipped with NVIDIA A100 GPU ...

Quantum computing

Start of the Fraunhofer Competence Center "Quantum Computing Baden-Württemberg" ...

ADVA brings post-quantum security to packet networks ...

Atos delivers its Quantum Learning Machine to Japan ...

Machine learning cracks quantum chemistry conundrum ...

Making quantum 'waves' in ultrathin materials ...

Seeqc UK awarded GBP 1,8 million in grants to advance quantum computing initiatives ...

Rising investments in quantum technology to boost market growth ...

Total is exploring quantum algorithms to improve CO2 capture ...

Middleware

Mentor Graphics and the University of Basel join the OpenMP effort ...

Hardware

NVIDIA's new Ampere data centre GPU in full production ...

Karlsruhe Institute of Technology procures new supercomputer ...

DDN announces A3I suppport for NVIDIA DGX A100 ...

Yvonne Walker recognized as one of CRN's 2020 Women of the Channel ...

Supermicro expands portfolio with fully integrated NVIDIA A100 GPU-powered systems delivering 5 Petaflop/s of AI performance in a single 4U server ...

Artificial synapses on design ...

Light, fantastic: the path ahead for faster, smaller computer processors ...

OpenFabrics Alliance (OFA) and Gen-Z Consortium announce MoU agreement ...

Tachyum achieves 90 percent of silicon laid for its Prodigy Universal Processor ...

Intel Capital invests $132 million in 11 disruptive technology start-ups ...

Inspur releases five new AI servers powered by NVIDIA A100 Tensor Core GPUs ...

Research and Markets issues Global High-Performance Computing as a Service Market Analysis and Industry Forecasts to 2026 ...

Asperitas and maincubes partner to deliver immersion cooling solutions in dedicated colocation suites ...

Delivery of supercomputer Fugaku completed ...

Applications

Supercomputer simulations help advance electrochemical reaction research ...

3D-printed nuclear reactor promises faster, more economical path to nuclear energy ...

GCS centres support research to mitigate impact of COVID-19 pandemic ...

NIST scientists create new recipe for single-atom transistors ...

ACM service awards recognize leaders who strengthen the computing community ...

New research launched on airborne virus transmission in buildings ...

Seeing the universe through new lenses ...

Liqid delivers industry's fastest single-socket server ...

National Science Foundation grant backs funcX: A smart, automated delegator for computational research ...

Educating the next generation of supercomputer users with Blue Waters ...

The Cloud

Innovium introduces TERALYNX 8, world's highest performance programmable switch for data centre networks with 25,6 Tbps throughput and support for 112 Gbps SerDes I/O ...

Wiwynn unveils standalone rack-level liquid cooling solution for OCP ORV3 at 2020 OCP Virtual Summit ...

Crowd Machine Platform is powered by Oracle Cloud and now available in the Oracle Cloud Marketplace ...