Stampede1 Helps Researchers Examine a Greener Carbon Fiber Alternative

January 9, 2018

Jan. 9, 2018 — From cars and bicycles to airplanes and space shuttles, manufacturers around the world are trying to make these vehicles lighter, which helps lower fuel use and lessen the environmental footprint.

One way that cars, bicycles, airplanes and other modes of transportation have become lighter over the last several decades is by using carbon fiber composites. Carbon fiber is five-times stronger than steel, twice as stiff, and substantially lighter, making it the ideal manufacturing material for many parts. But with the industry relying on petroleum products to make carbon fiber today, could we instead use renewable sources?

In the December 2017 issue of Science, Gregg Beckham, a group leader at the National Renewable Energy Laboratory (NREL), and an interdisciplinary team reported the results of experimental and computational investigations on the conversion of lignocellulosic biomass into a bio-based chemical called acrylonitrile, the key precursor to manufacturing carbon fiber.

The catalytic reactor shown here is for converting chemical intermediates into acrylonitrile. The work is part of the Renewable Carbon fiber Consortium. Photo by Dennis Schroeder/NREL

Acrlyonitrile is a large commodity chemical, and it’s made today through a complex petroleum-based process at the industrial scale. Propylene, which is derived from oil or natural gas, is mixed with ammonia, oxygen, and a complex catalyst. The reaction generates high amounts of heat and hydrogen cyanide, a toxic by-product. The catalyst used to make acrylonitrile today is also quite complex and expensive, and researchers still do not fully understand its mechanism.

“That’s where our study comes in,” Beckham said. “Acrylonitrile prices have witnessed large fluctuations in the past, which has in turn led to lower adoption rates for carbon fibers for making cars and planes lighter weight. If you can stabilize the acrylonitrile price by providing a new feedstock from which to make acrylonitrile, in this case renewably-sourced sugars from lignocellulosic biomass, we might be able to make carbon fiber cheaper and more widely adopted for everyday transportation applications.”

To develop new ideas to make acrylonitrile manufacturing from renewable feedstocks, the Department of Energy (DOE) solicited a proposal several years ago that asked: Is it possible to make acrylonitrile from plant waste material? These materials include corn stover, wheat straw, rice straw, wood chips, etc. They’re basically the inedible part of the plant that can be broken down into sugars, which can then be converted to a large array of bio-based products for everyday use, such as fuels like ethanol or other chemicals.

“If we could do this in an economically viable way, it could potentially decouple the acrylonitrile price from petroleum and offer a green carbon fiber alternative to using fossil fuels,” Beckham said.

Beckham and the team moved forward to develop a different process. The NREL process takes sugars derived from waste plant materials and converts those to an intermediate called 3-hydroxypropionic acid (3-HP). The team then used a simple catalyst and new chemistry, dubbed nitrilation, to convert 3-HP to acrylonitrile at high yields. The catalyst used for the nitrilation chemistry is about three times less expensive than the catalyst used in the petroleum-based process and it’s a simpler process. The chemistry is endothermic so it doesn’t produce excess heat, and unlike the petroleum-based process, it doesn’t produce the toxic byproduct hydrogen cyanide. Rather, the bio-based process only produces water and alcohol as its byproducts.

From a green chemistry perspective, the bio-based acrylonitrile production process has multiple advantages over the petroleum-based process that is being used today. “That’s the crux of the study,” Beckham said.

XSEDE’s Role in the Chemistry

Beckham is no stranger to XSEDE, the eXtreme Science and Engineering Discovery Environment that’s funded by the National Science Foundation. He’s been using XSEDE resources, including Stampede1, Bridges, Comet and now Stampede2, for about nine years as a principal investigator. Stampede1 and Stampede2 (currently #12 on the Top500 list list) are deployed and maintained by the Texas Advanced Computing Center.

Most of the biological and chemistry research conducted for this project was experimental, but the mechanism of the nitrilation chemistry was only at first hypothesized by the team. A postdoctoral researcher in the team, Vassili Vorotnikov of NREL, was recruited to run periodic density functional theory calculations on Stampede1 as well as the machines at NREL to elucidate the mechanism of this new chemistry.

Over about two months and several millions of CPU-hours used on Stampede1, the researchers were able to shed light on the chemistry of this new catalytic process. “The experiments and computations lined up nicely,” Vorotnikov said.

Because they had an allocation on Stampede1, they were able to rapidly turn around a complete mechanistic picture of how this chemistry works. “This will help us and other Top500 institutions to develop this chemistry further and design catalysts and processes more rationally,” Vorotnikov said. “XSEDE and the predictions of Stampede1 are pointing the way forward on how to improve nitrilation chemistry, how we can apply it to other molecules, and how we can make other renewable products for industry.”

“After the initial experimental discovery, we wanted to get this work out quickly,” Beckham continued. “Stampede1 afforded a great deal of bandwidth for doing these expensive, computationally intensive density functional theory calculations. It was fast and readily available and just a great machine to do these kind of calculations on, allowing us to turn around the mechanistic work in only a matter of months.”

Next Steps

There’s a large community of chemists, biologists and chemical engineers who are developing ways to make everyday chemicals and materials from plant waste materials instead of petroleum. Researchers have tried to do this before with acrylonitrile. But no one has been as successful in the context of developing high yielding processes with possible commercial potential for this particular product. With their new discovery, the team hopes this work makes the transition into industry sooner rather than later.

The immediate next step is scaling the process up to produce 50 kilograms of acrylonitrile. The researchers are working with several companies including a catalyst company to produce the necessary catalyst for pilot-scale operation; an agriculture company to help scale up the biology to produce 3-HP from sugars; a research institute to scale the separations and catalytic process; a carbon fiber company to produce carbon fibers from the bio-based acrylonitrile; and a car manufacturer to test the mechanical properties of the resulting composites.

“We’ll be doing more fundamental research as well,” Beckham said. “Beyond scaling acrylonitrile production, we are also excited about is using this powerful, robust chemistry to make other everyday materials that people can use from bio-based resources. There are lots of applications for nitriles out there — applications we’ve not yet discovered.”


Source: Faith Singer-Villalobos, TACC

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industy updates delivered to you every week!

Russian and American Scientists Achieve 50% Increase in Data Transmission Speed

September 20, 2018

As high-performance computing becomes increasingly data-intensive and the demand for shorter turnaround times grows, data transfer speed becomes an ever more important bottleneck. Now, in an article published in IEEE Tra Read more…

By Oliver Peckham

IBM to Brand Rescale’s HPC-in-Cloud Platform

September 20, 2018

HPC (or big compute)-in-the-cloud platform provider Rescale has formalized the work it’s been doing in partnership with public cloud vendors by announcing its Powered by Rescale program – with IBM as its first named Read more…

By Doug Black

Democratization of HPC Part 1: Simulation Sheds Light on Building Dispute

September 20, 2018

This is the first of three articles demonstrating the growing acceptance of High Performance Computing especially in new user communities and application areas. Major reasons for this trend are the ongoing improvements i Read more…

By Wolfgang Gentzsch

HPE Extreme Performance Solutions

Introducing the First Integrated System Management Software for HPC Clusters from HPE

How do you manage your complex, growing cluster environments? Answer that big challenge with the new HPC cluster management solution: HPE Performance Cluster Manager. Read more…

IBM Accelerated Insights

Clouds Over the Ocean – a Healthcare Perspective

Advances in precision medicine, genomics, and imaging; the widespread adoption of electronic health records; and the proliferation of medical Internet of Things (IoT) and mobile devices are resulting in an explosion of structured and unstructured healthcare-related data. Read more…

Summit Supercomputer is Already Making its Mark on Science

September 20, 2018

Summit, now the fastest supercomputer in the world, is quickly making its mark in science – five of the six finalists just announced for the prestigious 2018 Gordon Bell Prize used Summit in their work. That’s impres Read more…

By John Russell

Summit Supercomputer is Already Making its Mark on Science

September 20, 2018

Summit, now the fastest supercomputer in the world, is quickly making its mark in science – five of the six finalists just announced for the prestigious 2018 Read more…

By John Russell

House Passes $1.275B National Quantum Initiative

September 17, 2018

Last Thursday the U.S. House of Representatives passed the National Quantum Initiative Act (NQIA) intended to accelerate quantum computing research and developm Read more…

By John Russell

Nvidia Accelerates AI Inference in the Datacenter with T4 GPU

September 14, 2018

Nvidia is upping its game for AI inference in the datacenter with a new platform consisting of an inference accelerator chip--the new Turing-based Tesla T4 GPU- Read more…

By George Leopold

DeepSense Combines HPC and AI to Bolster Canada’s Ocean Economy

September 13, 2018

We often hear scientists say that we know less than 10 percent of the life of the oceans. This week, IBM and a group of Canadian industry and government partner Read more…

By Tiffany Trader

Rigetti (and Others) Pursuit of Quantum Advantage

September 11, 2018

Remember ‘quantum supremacy’, the much-touted but little-loved idea that the age of quantum computing would be signaled when quantum computers could tackle Read more…

By John Russell

How FPGAs Accelerate Financial Services Workloads

September 11, 2018

While FSI companies are unlikely, for competitive reasons, to disclose their FPGA strategies, James Reinders offers insights into the case for FPGAs as accelerators for FSI by discussing performance, power, size, latency, jitter and inline processing. Read more…

By James Reinders

Update from Gregory Kurtzer on Singularity’s Push into FS and the Enterprise

September 11, 2018

Container technology is hardly new but it has undergone rapid evolution in the HPC space in recent years to accommodate traditional science workloads and HPC systems requirements. While Docker containers continue to dominate in the enterprise, other variants are becoming important and one alternative with distinctly HPC roots – Singularity – is making an enterprise push targeting advanced scale workload inclusive of HPC. Read more…

By John Russell

At HPC on Wall Street: AI-as-a-Service Accelerates AI Journeys

September 10, 2018

AIaaS – artificial intelligence-as-a-service – is the technology discipline that eases enterprise entry into the mysteries of the AI journey while lowering Read more…

By Doug Black

TACC Wins Next NSF-funded Major Supercomputer

July 30, 2018

The Texas Advanced Computing Center (TACC) has won the next NSF-funded big supercomputer beating out rivals including the National Center for Supercomputing Ap Read more…

By John Russell

IBM at Hot Chips: What’s Next for Power

August 23, 2018

With processor, memory and networking technologies all racing to fill in for an ailing Moore’s law, the era of the heterogeneous datacenter is well underway, Read more…

By Tiffany Trader

Requiem for a Phi: Knights Landing Discontinued

July 25, 2018

On Monday, Intel made public its end of life strategy for the Knights Landing "KNL" Phi product set. The announcement makes official what has already been wide Read more…

By Tiffany Trader

CERN Project Sees Orders-of-Magnitude Speedup with AI Approach

August 14, 2018

An award-winning effort at CERN has demonstrated potential to significantly change how the physics based modeling and simulation communities view machine learni Read more…

By Rob Farber

ORNL Summit Supercomputer Is Officially Here

June 8, 2018

Oak Ridge National Laboratory (ORNL) together with IBM and Nvidia celebrated the official unveiling of the Department of Energy (DOE) Summit supercomputer toda Read more…

By Tiffany Trader

New Deep Learning Algorithm Solves Rubik’s Cube

July 25, 2018

Solving (and attempting to solve) Rubik’s Cube has delighted millions of puzzle lovers since 1974 when the cube was invented by Hungarian sculptor and archite Read more…

By John Russell

AMD’s EPYC Road to Redemption in Six Slides

June 21, 2018

A year ago AMD returned to the server market with its EPYC processor line. The earth didn’t tremble but folks took notice. People remember the Opteron fondly Read more…

By John Russell

House Passes $1.275B National Quantum Initiative

September 17, 2018

Last Thursday the U.S. House of Representatives passed the National Quantum Initiative Act (NQIA) intended to accelerate quantum computing research and developm Read more…

By John Russell

Leading Solution Providers

SC17 Booth Video Tours Playlist

Altair @ SC17

Altair

AMD @ SC17

AMD

ASRock Rack @ SC17

ASRock Rack

CEJN @ SC17

CEJN

DDN Storage @ SC17

DDN Storage

Huawei @ SC17

Huawei

IBM @ SC17

IBM

IBM Power Systems @ SC17

IBM Power Systems

Intel @ SC17

Intel

Lenovo @ SC17

Lenovo

Mellanox Technologies @ SC17

Mellanox Technologies

Microsoft @ SC17

Microsoft

Penguin Computing @ SC17

Penguin Computing

Pure Storage @ SC17

Pure Storage

Supericro @ SC17

Supericro

Tyan @ SC17

Tyan

Univa @ SC17

Univa

Sandia to Take Delivery of World’s Largest Arm System

June 18, 2018

While the enterprise remains circumspect on prospects for Arm servers in the datacenter, the leadership HPC community is taking a bolder, brighter view of the x86 server CPU alternative. Amongst current and planned Arm HPC installations – i.e., the innovative Mont-Blanc project, led by Bull/Atos, the 'Isambard’ Cray XC50 going into the University of Bristol, and commitments from both Japan and France among others -- HPE is announcing that it will be supply the United States National Nuclear Security Administration (NNSA) with a 2.3 petaflops peak Arm-based system, named Astra. Read more…

By Tiffany Trader

MLPerf – Will New Machine Learning Benchmark Help Propel AI Forward?

May 2, 2018

Let the AI benchmarking wars begin. Today, a diverse group from academia and industry – Google, Baidu, Intel, AMD, Harvard, and Stanford among them – releas Read more…

By John Russell

D-Wave Breaks New Ground in Quantum Simulation

July 16, 2018

Last Friday D-Wave scientists and colleagues published work in Science which they say represents the first fulfillment of Richard Feynman’s 1982 notion that Read more…

By John Russell

Intel Pledges First Commercial Nervana Product ‘Spring Crest’ in 2019

May 24, 2018

At its AI developer conference in San Francisco yesterday, Intel embraced a holistic approach to AI and showed off a broad AI portfolio that includes Xeon processors, Movidius technologies, FPGAs and Intel’s Nervana Neural Network Processors (NNPs), based on the technology it acquired in 2016. Read more…

By Tiffany Trader

TACC’s ‘Frontera’ Supercomputer Expands Horizon for Extreme-Scale Science

August 29, 2018

The National Science Foundation and the Texas Advanced Computing Center announced today that a new system, called Frontera, will overtake Stampede 2 as the fast Read more…

By Tiffany Trader

Intel Announces Cooper Lake, Advances AI Strategy

August 9, 2018

Intel's chief datacenter exec Navin Shenoy kicked off the company's Data-Centric Innovation Summit Wednesday, the day-long program devoted to Intel's datacenter Read more…

By Tiffany Trader

GPUs Power Five of World’s Top Seven Supercomputers

June 25, 2018

The top 10 echelon of the newly minted Top500 list boasts three powerful new systems with one common engine: the Nvidia Volta V100 general-purpose graphics proc Read more…

By Tiffany Trader

The Machine Learning Hype Cycle and HPC

June 14, 2018

Like many other HPC professionals I’m following the hype cycle around machine learning/deep learning with interest. I subscribe to the view that we’re probably approaching the ‘peak of inflated expectation’ but not quite yet starting the descent into the ‘trough of disillusionment. This still raises the probability that... Read more…

By Dairsie Latimer

  • arrow
  • Click Here for More Headlines
  • arrow
Do NOT follow this link or you will be banned from the site!
Share This