CLEARING THE AIR: STUDYING GREENHOUSE GASES

October 6, 2000

by J. William Bell, NCSA Senior Science Writer

Champaign, IL — For all the transparency that its name implies, the greenhouse effect and its impact on global warming is a muddied topic. Many scientists believe that greenhouse gas emissions will cause average global temperatures to rise by almost 6 F degrees over the next 100 years. Other best guesses put the number at something closer to 3.5 F degrees. And contrarians maintain that there is no compelling reason to think that a rise in global temperature is caused by increases in greenhouse gas emissions in the first place.

Few, however, dispute that the levels of heat-trapping greenhouse gases such as carbon dioxide, methane, and chlorofluorocarbons have risen tremendously in the last 100 years. The atmospheric carbon dioxide level, for example, is up about 25 percent since the late 1800s, with most of this rise coming in the last 50 years alone. That level is higher than it has been in the last 160,000 years, and the burning of fossil fuels is the largest contributing factor.

“There’s no doubt that carbon dioxide levels have increased since the industrial revolution,” says James Kirkpatrick, a geology professor at the University of Illinois at Urbana-Champaign. “But is the carbon dioxide increase causing global warming through the greenhouse effect? And if it is, what can be done about it?”

Kirkpatrick and his colleague Andrey Kalinichev are currently working on the chemistry behind that second question. They create molecular dynamics models of carbon dioxide and other chemical species as they dissolve in water, as well as models of that water-carbon dioxide solution as it interacts with mineral surfaces. These simulations, which are being run on NCSA’s SGI Origin2000 supercomputer, will help researchers develop methods of “sequestering” carbon dioxide – injecting it deep into the ocean or a deep groundwater aquifers where it won’t interact with the atmosphere and won’t have the same negative environmental impact.

“We’re focused on the fundamentals here, but there’s a broad societal connection to the science,” says Kirkpatrick.

Carbon dioxide injection has been used for years in the oil and natural gas industry to enhance the amount of fuel extracted from underground deposits. Field testing of deep injection as a means of sequestering excess carbon dioxide created when burning fossil fuels, however, is a more recent undertaking, with many projects cropping up only in the last 10 years or so. Regardless of the intended goal, the process is easily understood. The gas is captured, highly pressurized, piped to a site, and then injected deep into the ground or ocean.

If injected into porous, isolated rock, the carbon dioxide interacts with whatever minerals are present and may not have a negative environmental impact. If that porous rock happens to be an oil reservoir, the carbon dioxide helps move the oil out the well. When injected into the water of an aquifer or the ocean, the carbon dioxide may simply dissolve into a solution with the water. If the pressure is high enough, the carbon dioxide will take on a “supercritical” liquidlike state, remain separate from the water, and not interact much at all.

“One of carbon dioxide’s main sinks is the ocean, anyway – most of it ends up dissolved there as a part of the natural carbon cycle. In a way, sequestration just speeds up that process,” says Kirkpatrick. And, according to a 1997 study by the Center for Energy and Environmental Studies at Princeton University, thousands of years of excess carbon dioxide produced by the burning of fossil fuels at the current rate could be managed using aquifer and ocean sequestration.

The overall impact is still uncertain, though. “Nobody knows these [products of sequestration] and their environments well enough to know which of these approaches might be best,” says Kalinichev, a visiting researcher at the U of I and head of the Physical Research Laboratory at the Institute of Experimental Mineralogy in Chernogolovka, Russia.

Kalinichev and Kirkpatrick’s research is the horse that has to go in front of the cart. Before undertakings like sequestration can be fully understood, the physical and chemical properties of water and carbon dioxide solutions and how they interact with their surroundings have to be brought into relief.

To do that, the team focuses closely on the hydrogen bonding between the molecules in their simulated solutions. When a hydrogen atom bonds to another atom that strongly attracts electrons, the resulting molecule is very polar, with one end strongly positive and one strongly negative. Hydrogen bonds form between the opposing ends of these polar molecules.

In the sorts of environments where carbon dioxide sequestration would be most common – under thousands of feet of earth or ocean – temperature and pressure vary widely, from near freezing to 400 F and with pressures of up to 1,000 times the atmospheric pressure at sea level. Accordingly, the team uses these two factors as their two most common thermodynamic variables.

“The dissolved species are dynamic objects. Hydrogen bonding is constantly changing. The models allow us to estimate lifetimes of different bonds under different conditions and states,” says Kalinichev.

Already they have discovered that hydrogen bonding is reduced at high temperatures, while pressure has little impact. The reduced bonding makes carbon dioxide – which does not readily bond, and thus dissolve, because it is not very polar – more soluble under what would be common sequestration conditions. And by understanding the hydrogen bonds, the team can also predict properties such as density, viscosity, diffusion rates, and heat capacity under changing conditions.

The models previously included only pure water, but they now consider carbon dioxide, carbonates like limestone that might make up a mineral wall that the water carbon dioxide mixture would interact with, and salts like sodium chloride, as well. Adding these compounds – and basing the models on first principle calculations – brings the simulations much closer to the real world. The amount of time required to complete these models is, however, and there’s still a great deal of work to be done. One picosecond of the molecular dynamics simulation requires about an hour on five Origin2000 processors, and a typical run tracks the behavior of only several thousand atoms over the course of several hundred picoseconds.

“We’re still simulating a relatively small number of molecules, therefore we are applying so called periodic boundary conditions to simulate bulk aqueous solutions and their interactions with mineral surfaces,” says Kalinichev. “But you have to begin with these mechanical descriptions of each molecule to extract the information that you want.”

Kirkpatrick adds, “Today’s science requires – absolutely requires – thinking on the molecular scale to understand what takes place on the macroscopic scale.”

This research is supported by the Center for Advanced Cement Based Materials, the National Science Foundation, and the Department of Energy Basic Energy Sciences Carbon Management Program, Geosciences Division.

============================================================

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!

Mira Supercomputer Enables Cancer Research Breakthrough

November 11, 2019

Dynamic partial-wave spectroscopic (PWS) microscopy allows researchers to observe intracellular structures as small as 20 nanometers – smaller than those visible by optical microscopes – in three dimensions at a mill Read more…

By Staff report

IBM Adds Support for Ion Trap Quantum Technology to Qiskit

November 11, 2019

After years of percolating in the shadow of quantum computing research based on superconducting semiconductors – think IBM, Rigetti, Google, and D-Wave (quantum annealing) – ion trap technology is edging into the QC Read more…

By John Russell

Tackling HPC’s Memory and I/O Bottlenecks with On-Node, Non-Volatile RAM

November 8, 2019

On-node, non-volatile memory (NVRAM) is a game-changing technology that can remove many I/O and memory bottlenecks and provide a key enabler for exascale. That’s the conclusion drawn by the scientists and researcher Read more…

By Jan Rowell

What’s New in HPC Research: Cosmic Magnetism, Cryptanalysis, Car Navigation & More

November 8, 2019

In this bimonthly feature, HPCwire highlights newly published research in the high-performance computing community and related domains. From parallel programming to exascale to quantum computing, the details are here. Read more…

By Oliver Peckham

Machine Learning Fuels a Booming HPC Market

November 7, 2019

Enterprise infrastructure investments for training machine learning models have grown more than 50 percent annually over the past two years, and are expected to shortly surpass $10 billion, according to a new market fore Read more…

By George Leopold

AWS Solution Channel

Making High Performance Computing Affordable and Accessible for Small and Medium Businesses with HPC on AWS

High performance computing (HPC) brings a powerful set of tools to a broad range of industries, helping to drive innovation and boost revenue in finance, genomics, oil and gas extraction, and other fields. Read more…

IBM Accelerated Insights

Atom by Atom, Supercomputers Shed Light on Alloys

November 7, 2019

Alloys are at the heart of human civilization, but developing alloys in the Information Age is much different than it was in the Bronze Age. Trial-by-error smelting has given way to the use of high-performance computing Read more…

By Oliver Peckham

IBM Adds Support for Ion Trap Quantum Technology to Qiskit

November 11, 2019

After years of percolating in the shadow of quantum computing research based on superconducting semiconductors – think IBM, Rigetti, Google, and D-Wave (quant Read more…

By John Russell

Tackling HPC’s Memory and I/O Bottlenecks with On-Node, Non-Volatile RAM

November 8, 2019

On-node, non-volatile memory (NVRAM) is a game-changing technology that can remove many I/O and memory bottlenecks and provide a key enabler for exascale. Th Read more…

By Jan Rowell

MLPerf Releases First Inference Benchmark Results; Nvidia Touts its Showing

November 6, 2019

MLPerf.org, the young AI-benchmarking consortium, today issued the first round of results for its inference test suite. Among organizations with submissions wer Read more…

By John Russell

Azure Cloud First with AMD Epyc Rome Processors

November 6, 2019

At Ignite 2019 this week, Microsoft's Azure cloud team and AMD announced an expansion of their partnership that began in 2017 when Azure debuted Epyc-backed ins Read more…

By Tiffany Trader

Nvidia Launches Credit Card-Sized 21 TOPS Jetson System for Edge Devices

November 6, 2019

Nvidia has launched a new addition to its Jetson product line: a credit card-sized (70x45mm) form factor delivering up to 21 trillion operations/second (TOPS) o Read more…

By Doug Black

In Memoriam: Steve Tuecke, Globus Co-founder

November 4, 2019

HPCwire is deeply saddened to report that Steve Tuecke, longtime scientist at Argonne National Lab and University of Chicago, has passed away at age 52. Tuecke Read more…

By Tiffany Trader

Spending Spree: Hyperscalers Bought $57B of IT in 2018, $10B+ by Google – But Is Cloud on Horizon?

October 31, 2019

Hyperscalers are the masters of the IT universe, gravitational centers of increasing pull in the emerging age of data-driven compute and AI.  In the high-stake Read more…

By Doug Black

Cray Debuts ClusterStor E1000 Finishing Remake of Portfolio for ‘Exascale Era’

October 30, 2019

Cray, now owned by HPE, today introduced the ClusterStor E1000 storage platform, which leverages Cray software and mixes hard disk drives (HDD) and flash memory Read more…

By John Russell

Supercomputer-Powered AI Tackles a Key Fusion Energy Challenge

August 7, 2019

Fusion energy is the Holy Grail of the energy world: low-radioactivity, low-waste, zero-carbon, high-output nuclear power that can run on hydrogen or lithium. T Read more…

By Oliver Peckham

Using AI to Solve One of the Most Prevailing Problems in CFD

October 17, 2019

How can artificial intelligence (AI) and high-performance computing (HPC) solve mesh generation, one of the most commonly referenced problems in computational engineering? A new study has set out to answer this question and create an industry-first AI-mesh application... Read more…

By James Sharpe

Cray Wins NNSA-Livermore ‘El Capitan’ Exascale Contract

August 13, 2019

Cray has won the bid to build the first exascale supercomputer for the National Nuclear Security Administration (NNSA) and Lawrence Livermore National Laborator Read more…

By Tiffany Trader

DARPA Looks to Propel Parallelism

September 4, 2019

As Moore’s law runs out of steam, new programming approaches are being pursued with the goal of greater hardware performance with less coding. The Defense Advanced Projects Research Agency is launching a new programming effort aimed at leveraging the benefits of massive distributed parallelism with less sweat. Read more…

By George Leopold

AMD Launches Epyc Rome, First 7nm CPU

August 8, 2019

From a gala event at the Palace of Fine Arts in San Francisco yesterday (Aug. 7), AMD launched its second-generation Epyc Rome x86 chips, based on its 7nm proce Read more…

By Tiffany Trader

D-Wave’s Path to 5000 Qubits; Google’s Quantum Supremacy Claim

September 24, 2019

On the heels of IBM’s quantum news last week come two more quantum items. D-Wave Systems today announced the name of its forthcoming 5000-qubit system, Advantage (yes the name choice isn’t serendipity), at its user conference being held this week in Newport, RI. Read more…

By John Russell

Ayar Labs to Demo Photonics Chiplet in FPGA Package at Hot Chips

August 19, 2019

Silicon startup Ayar Labs continues to gain momentum with its DARPA-backed optical chiplet technology that puts advanced electronics and optics on the same chip Read more…

By Tiffany Trader

Crystal Ball Gazing: IBM’s Vision for the Future of Computing

October 14, 2019

Dario Gil, IBM’s relatively new director of research, painted a intriguing portrait of the future of computing along with a rough idea of how IBM thinks we’ Read more…

By John Russell

Leading Solution Providers

ISC 2019 Virtual Booth Video Tour

CRAY
CRAY
DDN
DDN
DELL EMC
DELL EMC
GOOGLE
GOOGLE
ONE STOP SYSTEMS
ONE STOP SYSTEMS
PANASAS
PANASAS
VERNE GLOBAL
VERNE GLOBAL

Intel Confirms Retreat on Omni-Path

August 1, 2019

Intel Corp.’s plans to make a big splash in the network fabric market for linking HPC and other workloads has apparently belly-flopped. The chipmaker confirmed to us the outlines of an earlier report by the website CRN that it has jettisoned plans for a second-generation version of its Omni-Path interconnect... Read more…

By Staff report

Kubernetes, Containers and HPC

September 19, 2019

Software containers and Kubernetes are important tools for building, deploying, running and managing modern enterprise applications at scale and delivering enterprise software faster and more reliably to the end user — while using resources more efficiently and reducing costs. Read more…

By Daniel Gruber, Burak Yenier and Wolfgang Gentzsch, UberCloud

Dell Ramps Up HPC Testing of AMD Rome Processors

October 21, 2019

Dell Technologies is wading deeper into the AMD-based systems market with a growing evaluation program for the latest Epyc (Rome) microprocessors from AMD. In a Read more…

By John Russell

Intel Debuts Pohoiki Beach, Its 8M Neuron Neuromorphic Development System

July 17, 2019

Neuromorphic computing has received less fanfare of late than quantum computing whose mystery has captured public attention and which seems to have generated mo Read more…

By John Russell

Rise of NIH’s Biowulf Mirrors the Rise of Computational Biology

July 29, 2019

The story of NIH’s supercomputer Biowulf is fascinating, important, and in many ways representative of the transformation of life sciences and biomedical res Read more…

By John Russell

Xilinx vs. Intel: FPGA Market Leaders Launch Server Accelerator Cards

August 6, 2019

The two FPGA market leaders, Intel and Xilinx, both announced new accelerator cards this week designed to handle specialized, compute-intensive workloads and un Read more…

By Doug Black

With the Help of HPC, Astronomers Prepare to Deflect a Real Asteroid

September 26, 2019

For years, NASA has been running simulations of asteroid impacts to understand the risks (and likelihoods) of asteroids colliding with Earth. Now, NASA and the European Space Agency (ESA) are preparing for the next, crucial step in planetary defense against asteroid impacts: physically deflecting a real asteroid. Read more…

By Oliver Peckham

When Dense Matrix Representations Beat Sparse

September 9, 2019

In our world filled with unintended consequences, it turns out that saving memory space to help deal with GPU limitations, knowing it introduces performance pen Read more…

By James Reinders

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