Supercomputer Simulations Allow Researchers to Understand Characteristics of Diamonds

January 6, 2017

Jan. 6, 2017 — For centuries diamonds have been revered for their strength, beauty, value and utility. Now a team of researchers from Argonne National Laboratory, running molecular dynamics calculations at the Argonne Leadership Computing Facility (ALCF) and Berkeley Lab’s National Energy Research Scientific Computer Center (NERSC), are finding additional reasons to celebrate this complex material—and it has nothing to do with color, cut or clarity.

In a series of papers published in in ScienceNature and Nature Communications, experimentalists and computational scientists from Argonne’s Center for Nanoscale Materials (CNM) shared several “firsts” in their ongoing efforts to uncover new characteristics in diamond and diamond-like carbons that make these materials even more attractive, particularly for industrial applications.

For example, the Nature study, published in August 2016, highlights their discovery of a revolutionary diamond-like film that is generated by the heat and pressure of an automotive engine. This ultra-durable, self-lubricating tribofilm (a film that forms between moving surfaces) could have profound implications for the efficiency and durability of future engines and other moving metal parts that can be made to develop self-healing, diamond-like carbon tribofilms.

The phenomenon was first discovered several years ago through experiments conducted by researchers in the Tribology and Thermal-Mechanics Department in Argonne’s Center for Transportation Research. But it took theoretical insight using supercomputing resources to fully understand what was happening at the molecular level in the experiments. Argonne nanoscientist Subramanian Sankaranarayanan and postdoctoral researcher Badri Narayanan ran molecular dynamics simulations on Argonne’s Mira system and NERSC’s Edison system to understand what was happening at the atomic level. These calculations helped them determine that the catalyst metals in the nanocomposite coatings were stripping hydrogen atoms from the hydrocarbon chains of the lubricating oil, then breaking the chains down into smaller segments. The smaller chains then joined together under pressure to create the highly durable DLC tribofilm.

“This is an example of catalysis under extreme conditions created by friction. It is opening up a new field where you are merging catalysis and tribology, which has never been done before,” said Sankaranarayanan. “This new field of tribocatalysis has the potential to change the way we look at lubrication.”

In the Nature Communications study, published in July 2016, a team of Argonne and University of California-Riverside researchers once again used a combination of experiments and molecular dynamics simulations to demonstrate how diamond—in this case ultrananocrystalline diamond that serves as a substrate—can be used to grow graphene that contains relatively few impurities and costs less to make, in shorter time and at lower temperatures compared to the process widely used to make graphene today. Current graphene fabrication protocols introduce impurities during the etching process itself, which involves adding acid and extra polymers, and when they are transferred to a different substrate for use in electronics. These impurities negatively affect the electronic properties of the graphene, the researchers noted.

The simulations—which were developed by Sankaranarayanan and his post-docs, Badri Narayanan and Sanket Deshmukh, and utilized 300,000 to 500,000 node hours at NERSC in addition to computing time at Argonne—helped the team understand the molecular-level processes underlying graphene growth. They ran three different sets of calculations on NERSC’s Edison supercomputer to tease out the sequence of events leading to graphene nucleation on nickel and to determine what kind of graphene structures can grow on different crystal orientations.

“NERSC is a very good resource to have because it allows the flexibility to do intermediate, production-run calculations,” Sankaranarayanan said. “In this example, you have a lot of things happening mechanistically, and the experimentalists have an end point and the time scales involved are quite fast. But they have not yet reached a stage where in situ experiments can be performed on these kinds of rapidly evolving interfaces, and they want to understand the dynamics of what is happening at the nanosecond and microsecond time scales. It is this dynamical evolution that the experimentalists want us to simulate.”

In an earlier, related study published in Science, the Argonne team described how a series of molecular dynamics simulations paved the way for the design of a near-frictionless hybrid material. The research team again used a combination of experiments and simulations to demonstrate that superlubricity can be realized at engineering scale when graphene is used in combination with nanodiamond particles and diamond-like carbon. Considering that nearly one-third of every fuel tank is spent overcoming friction in automobiles, a material that can achieve superlubricity would greatly benefit industry and consumers alike.

“The beauty of this particular discovery is that we were able to see sustained superlubricity at the macroscale for the first time, proving this mechanism can be used at engineering scales for real-world applications,” Sankaranarayanan said. “It was really a big breakthrough that purely came out of calculations that we did initially at NERSC and then at ACLF.”

About NERSC and Berkeley Lab

The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high-performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, the NERSC Center serves more than 6,000 scientists at national laboratories and universities researching a wide range of problems in combustion, climate modeling, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. DOE Office of Science. »Learn more about computing sciences at Berkeley Lab.


Source: Kathy Kincade, NERSC and Berkeley Lab

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!

World Cup is Lame Compared to This Competition

June 18, 2018

So you think World Cup soccer is a big deal? While I’m sure it’s very compelling to watch a bunch of athletes kick a ball around, World Cup misses the boat because it doesn’t include teams putting together their ow Read more…

By Dan Olds

IBM Demonstrates Deep Neural Network Training with Analog Memory Devices

June 18, 2018

From smarter, more personalized apps to seemingly-ubiquitous Google Assistant and Alexa devices, AI adoption is showing no signs of slowing down – and yet, the hardware used for AI is far from perfect. Currently, GPUs Read more…

By Oliver Peckham

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

HPE Extreme Performance Solutions

HPC and AI Convergence is Accelerating New Levels of Intelligence

Data analytics is the most valuable tool in the digital marketplace – so much so that organizations are employing high performance computing (HPC) capabilities to rapidly collect, share, and analyze endless streams of data. Read more…

IBM Accelerated Insights

Banks Boost Infrastructure to Tackle GDPR

As banks become more digital and data-driven, their IT managers are challenged with fast growing data volumes and lines-of-businesses’ (LoBs’) seemingly limitless appetite for analytics. Read more…

Challenges Face Astroinformatics as It Sorts Through the Stars

June 15, 2018

You might have seen one of those YouTube videos: they begin on Earth, slowly zooming out to the Moon, the Solar System, the Milky Way, beyond – and suddenly, you’re looking at trillions of stars. It’s a lot to take Read more…

By Oliver Peckham

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

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

Xiaoxiang Zhu Receives the 2018 PRACE Ada Lovelace Award for HPC

June 13, 2018

Xiaoxiang Zhu, who works for the German Aerospace Center (DLR) and Technical University of Munich (TUM), was awarded the 2018 PRACE Ada Lovelace Award for HPC for her outstanding contributions in the field of high performance computing (HPC) in Europe. Read more…

By Elizabeth Leake

U.S Considering Launch of National Quantum Initiative

June 11, 2018

Sometime this month the U.S. House Science Committee will introduce legislation to launch a 10-year National Quantum Initiative, according to a recent report by Read more…

By John Russell

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

Exascale USA – Continuing to Move Forward

June 6, 2018

The end of May 2018, saw several important events that continue to advance the Department of Energy’s (DOE) Exascale Computing Initiative (ECI) for the United Read more…

By Alex R. Larzelere

Exascale for the Rest of Us: Exaflops Systems Capable for Industry

June 6, 2018

Enterprise advanced scale computing – or HPC in the enterprise – is an entity unto itself, situated between (and with characteristics of) conventional enter Read more…

By Doug Black

Fracas in Frankfurt: ISC18 Cluster Competition Teams Unveiled

June 6, 2018

The Student Cluster Competition season heats up with the seventh edition of the ISC Student Cluster Competition, slated to begin on June 25th in Frankfurt, Germ Read more…

By Dan Olds

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

How the Cloud Is Falling Short for HPC

March 15, 2018

The last couple of years have seen cloud computing gradually build some legitimacy within the HPC world, but still the HPC industry lies far behind enterprise I Read more…

By Chris Downing

US Plans $1.8 Billion Spend on DOE Exascale Supercomputing

April 11, 2018

On Monday, the United States Department of Energy announced its intention to procure up to three exascale supercomputers at a cost of up to $1.8 billion with th Read more…

By Tiffany Trader

Deep Learning at 15 PFlops Enables Training for Extreme Weather Identification at Scale

March 19, 2018

Petaflop per second deep learning training performance on the NERSC (National Energy Research Scientific Computing Center) Cori supercomputer has given climate Read more…

By Rob Farber

Lenovo Unveils Warm Water Cooled ThinkSystem SD650 in Rampup to LRZ Install

February 22, 2018

This week Lenovo took the wraps off the ThinkSystem SD650 high-density server with third-generation direct water cooling technology developed in tandem with par Read more…

By Tiffany Trader

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

Nvidia Responds to Google TPU Benchmarking

April 10, 2017

Nvidia highlights strengths of its newest GPU silicon in response to Google's report on the performance and energy advantages of its custom tensor processor. Read more…

By Tiffany Trader

HPE Wins $57 Million DoD Supercomputing Contract

February 20, 2018

Hewlett Packard Enterprise (HPE) today revealed details of its massive $57 million HPC contract with the U.S. Department of Defense (DoD). The deal calls for HP Read more…

By Tiffany Trader

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

Hennessy & Patterson: A New Golden Age for Computer Architecture

April 17, 2018

On Monday June 4, 2018, 2017 A.M. Turing Award Winners John L. Hennessy and David A. Patterson will deliver the Turing Lecture at the 45th International Sympo Read more…

By Staff

Google Chases Quantum Supremacy with 72-Qubit Processor

March 7, 2018

Google pulled ahead of the pack this week in the race toward "quantum supremacy," with the introduction of a new 72-qubit quantum processor called Bristlecone. Read more…

By Tiffany Trader

Google I/O 2018: AI Everywhere; TPU 3.0 Delivers 100+ Petaflops but Requires Liquid Cooling

May 9, 2018

All things AI dominated discussion at yesterday’s opening of Google’s I/O 2018 developers meeting covering much of Google's near-term product roadmap. The e Read more…

By John Russell

Nvidia Ups Hardware Game with 16-GPU DGX-2 Server and 18-Port NVSwitch

March 27, 2018

Nvidia unveiled a raft of new products from its annual technology conference in San Jose today, and despite not offering up a new chip architecture, there were still a few surprises in store for HPC hardware aficionados. Read more…

By Tiffany Trader

Pattern Computer – Startup Claims Breakthrough in ‘Pattern Discovery’ Technology

May 23, 2018

If it weren’t for the heavy-hitter technology team behind start-up Pattern Computer, which emerged from stealth today in a live-streamed event from San Franci Read more…

By John Russell

Part One: Deep Dive into 2018 Trends in Life Sciences HPC

March 1, 2018

Life sciences is an interesting lens through which to see HPC. It is perhaps not an obvious choice, given life sciences’ relative newness as a heavy user of H 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

Google Charts Two-Dimensional Quantum Course

April 26, 2018

Quantum error correction, essential for achieving universal fault-tolerant quantum computation, is one of the main challenges of the quantum computing field and it’s top of mind for Google’s John Martinis. At a presentation last week at the HPC User Forum in Tucson, Martinis, one of the world's foremost experts in quantum computing, emphasized... Read more…

By Tiffany Trader

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