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Primeur weekly 2017-03-20

Focus

CEO Steve Cotter elaborates on GEANT's backbone infrastructure, service deployment and KPI development ...

Exascale supercomputing

MicroVisor, a new hypervisor technology, paves the way for low-power data centres ...

Crowd computing

iEx.ec announces token crowdsale to launch the first distributed Cloud Crowdcomputing platform ...

Quantum computing

Digital pioneering work: Volkswagen uses quantum computers ...

D-Wave and Virginia Tech join forces to advance quantum computing ...

D-Wave 2000Q system to be installed at Quantum Artificial Intelligence Lab run by Google, NASA, and Universities Space Research Association ...

Focus on Europe

NVIDIA partners with Bosch for system based on next-generation DRIVE PX Xavier platform ...

New supercomputer for RWTH Aachen ...

European 'Big Data' e-infrastructure to support biodiversity research Lifewatch now ERIC legal entity ...

ISC 2017 dedicates a day to deep learning ...

Hardware

Los Alamos National Laboratory donation adding to University of New Mexico supercomputing power ...

BASF selects HPE to build supercomputer for global chemical research ...

Top weather and climate sites rely on DDN storage for more accurate, faster simulations, forecasts and predictions ...

Noodle.ai unveils BEAST Enterprise Artificial Intelligence supercomputing technology - powered by NVIDIA DGX-1 AI supercomputer ...

Simons Foundation's Flatiron Institute to repurpose SDSC's 'Gordon' supercomputer ...

Applications

A scientist and a supercomputer re-create a tornado ...

Arthritis Research UK introduces IBM Watson-powered 'virtual assistant' to provide information and advice to people with arthritis ...

High-precision calculations on supercomputers help reveal the physics of the universe ...

IDx and IBM Watson Health forge alliance for eye health ...

IBM Watson Health to integrate MedyMatch Technology into cognitive imaging offerings to help doctors identify head trauma and stroke ...

Simultaneous detection of multiple spin states in a single quantum dot ...

Computer simulation of protein synthesis reveals awesome complexity of cell machinery ...

Computer simulations first step toward designing more efficient amine chemical scrubbers ...

The prototype of a chemical computer detects a sphere ...

The Cloud

Oracle announces fiscal 2017 Q3 results ...

IBM and Red Hat Collaborate to Accelerate Hybrid Cloud Adoption with OpenStack ...

Computer simulations first step toward designing more efficient amine chemical scrubbers

Circular dendrograms show amine CO2 absorption amount (A), absorption rate (B) and heat of absorption (C). Credit: Denis Fourches, NC State University.7 Mar 2017 Raleigh - A proof-of-concept molecular modeling study from North Carolina State University that analyzes the efficiency of amine solutions in capturing carbon dioxide is the first step toward the design of cheaper, more efficient amine chemicals for capturing carbon dioxide - and reducing harmful CO2 emissions - in industrial installations.

Industrial scrubbers use chemical solutions to capture carbon dioxide (CO2) from fuel and combustion gas. The scrubbers are a commonly used method for decreasing carbon emissions from industries such as coal-fired power plants, which produce more than 14 billion metric tons of carbon each year. However, amine scrubbing is a costly process, so researchers are constantly looking for new amine chemicals with more desirable qualities such as fast absorption rates, high CO2 capacity, and low heat of reaction.

Denis Fourches, assistant professor of chemistry at NC State, and postdoctoral researcher Melaine Kuenemann wanted to find out if they could create computer models that could predict an amine's absorption properties based on its chemical structure.

First, the researchers compiled information on 41 publicly available amine solutions and all their chemical and absorption properties. They analyzed the chemical and structural characteristics of each amine, and grouped them into families of chemicals with similar structural properties. Then they looked at how well and how quickly these amines could absorb carbon. Using this data, they created a series of models - known as a quantitative structure-property relationships, or QSPR models - that can predict the amines' CO2 absorption properties solely based on amines' structural characteristics.

These models utilize machine-learning techniques - the same ones used by companies like Netflix or Amazon that "learn" a customer's preferences and make recommendations based upon that data - in order to predict which chemical structures are likely to have the best overall CO2 absorption properties. The models were found to be capable of reliably discriminating between amines with high absorption properties versus those that were less efficient.

"This work is the first attempt to develop computer models for fully evaluating and predicting carbon dioxide absorption properties of amine solutions", Denis Fourches stated. "The next step for us is to utilize these computer models to screen a virtual library of hundreds of thousands of new amines, and identify some new amine candidates predicted to have way better carbon absorption properties."

"If you had to test all of these thousands of compounds experimentally, it would take decades of work", Denis Fourches continued. "With the powerful computers we have access to, this virtual screening can be done in a matter of days and is very inexpensive. This is a game changer for designing and prioritizing new compounds."

The research appears in Molecular Informatics . The work was funded by the NC State Chancellor's Faculty Excellence Programme.

Source: North Carolina State University

Back to Table of contents

Primeur weekly 2017-03-20

Focus

CEO Steve Cotter elaborates on GEANT's backbone infrastructure, service deployment and KPI development ...

Exascale supercomputing

MicroVisor, a new hypervisor technology, paves the way for low-power data centres ...

Crowd computing

iEx.ec announces token crowdsale to launch the first distributed Cloud Crowdcomputing platform ...

Quantum computing

Digital pioneering work: Volkswagen uses quantum computers ...

D-Wave and Virginia Tech join forces to advance quantum computing ...

D-Wave 2000Q system to be installed at Quantum Artificial Intelligence Lab run by Google, NASA, and Universities Space Research Association ...

Focus on Europe

NVIDIA partners with Bosch for system based on next-generation DRIVE PX Xavier platform ...

New supercomputer for RWTH Aachen ...

European 'Big Data' e-infrastructure to support biodiversity research Lifewatch now ERIC legal entity ...

ISC 2017 dedicates a day to deep learning ...

Hardware

Los Alamos National Laboratory donation adding to University of New Mexico supercomputing power ...

BASF selects HPE to build supercomputer for global chemical research ...

Top weather and climate sites rely on DDN storage for more accurate, faster simulations, forecasts and predictions ...

Noodle.ai unveils BEAST Enterprise Artificial Intelligence supercomputing technology - powered by NVIDIA DGX-1 AI supercomputer ...

Simons Foundation's Flatiron Institute to repurpose SDSC's 'Gordon' supercomputer ...

Applications

A scientist and a supercomputer re-create a tornado ...

Arthritis Research UK introduces IBM Watson-powered 'virtual assistant' to provide information and advice to people with arthritis ...

High-precision calculations on supercomputers help reveal the physics of the universe ...

IDx and IBM Watson Health forge alliance for eye health ...

IBM Watson Health to integrate MedyMatch Technology into cognitive imaging offerings to help doctors identify head trauma and stroke ...

Simultaneous detection of multiple spin states in a single quantum dot ...

Computer simulation of protein synthesis reveals awesome complexity of cell machinery ...

Computer simulations first step toward designing more efficient amine chemical scrubbers ...

The prototype of a chemical computer detects a sphere ...

The Cloud

Oracle announces fiscal 2017 Q3 results ...

IBM and Red Hat Collaborate to Accelerate Hybrid Cloud Adoption with OpenStack ...