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  • richardmitnick 2:50 pm on December 14, 2017 Permalink | Reply
    Tags: , As cars become more fuel-efficient less heat is wasted in the exhaust which makes it harder to clean up the pollutants are being emitted, , , , PNNL, Researchers have recently created a catalyst capable of reducing pollutants at the lower temperatures expected in advanced engines   

    From PNNL: “New catalyst meets challenge of cleaning exhaust from modern engines” 

    PNNL BLOC
    PNNL Lab

    EMSL

    EMSL

    December 14, 2017
    Susan Bauer
    susan.bauer@pnnl.gov
    (509) 372-6083

    Innovation also uses less platinum, expensive component of catalytic converters.

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    Researchers discovered a new type of active site (dashed green circles) which meets the dual challenge of achieving high activity and thermal stability in single-atom catalysts to improve vehicle emissions. No image credit.

    As cars become more fuel-efficient, less heat is wasted in the exhaust, which makes it harder to clean up the pollutants are being emitted. But researchers have recently created a catalyst capable of reducing pollutants at the lower temperatures expected in advanced engines. Their work, published this week in Science magazine, a leading peer-reviewed research journal, presents a new way to create a more powerful catalyst while using smaller amounts of platinum, the most expensive component of emission-control catalysts.

    The recent findings grew out of a collaboration between research groups led by Yong Wang, who holds a joint appointment at the Department of Energy’s Pacific Northwest National Laboratory and is a Voiland Distinguished Professor at Washington State University’s Gene and Linda Voiland School of Chemical Engineering and Bioengineering and Abhaya Datye, a distinguished professor at the University of New Mexico.

    Catalysts have been an integral part of the exhaust systems of diesel- and gasoline-powered engines since the mid-1970s when federal regulations called for reductions of carbon monoxide, hydrocarbons and nitrogen oxides. Catalytic converters transform the pollutants to nitrogen, carbon dioxide and water.

    The researchers addressed the daunting challenge of designing a catalyst that could endure engine exhaust temperatures of up to nearly 1,500 degrees Fahrenheit encountered under high engine loads. Yet the catalyst would still have to work when an engine is started cold and must clean up the exhaust before reaching 300 degrees Fahrenheit, significantly lower than current systems. The lower operating temperatures during cold start are due to increasing fuel efficiency in advanced combustion engines, which leaves less energy in the tailpipe exhaust, said Datye, a study co-author.

    The recent findings build on research, published in Science last year, in which the Wang and Datye groups found a novel way to trap and stabilize individual platinum atoms on the surface of cerium oxide, a commonly used component in emissions control catalysts. The so-called single-atom catalyst uses platinum more efficiently while remaining stable at high temperatures. Platinum typically trades at prices close to or even greater than gold.

    For their latest paper [Science], the researchers steam-treated the catalyst at nearly 1,400 degrees Fahrenheit. This made the already stable catalyst become very active at the low cold-start temperatures.

    “We were able to meet the challenges of both the high-temperature stability and the low-temperature activity,” Wang said. “This demonstration of hydrothermal stability, along with high reactivity, makes it possible to bring single-atom catalysis closer to industrial application.”

    Multiple types of spectroscopy and electron microscopy capabilities available at EMSL, the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility on the PNNL campus, allowed the scientists to understand the catalyst surface at the atomic level and provide mechanistic insight into how oxygen vacancies migrate to the surface of the cerium oxide, creating pathways for highly active carbon monoxide conversion.

    The work was funded by DOE’s Office of Science and Office of Energy Efficiency and Renewable Energy’s Vehicle Technologies Office.

    See the full article here .

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    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 1:00 pm on December 14, 2017 Permalink | Reply
    Tags: , , Findings mark a significant step forward for geoengineering studies, PNNL   

    From PNNL: “Findings mark a significant step forward for geoengineering studies” 

    PNNL BLOC
    PNNL Lab

    November 08, 2017 [Just now in social media]
    Tom Rickey
    tom.rickey@pnnl.gov
    (509) 375-3732

    1
    Ben Kravitz

    Using a sophisticated computer model, scientists have demonstrated that a new research approach to geoengineering could potentially be used to limit Earth’s warming while reducing some of the risks and concerns identified in past studies, including uneven cooling of the globe.

    In theory, geoengineering — large-scale interventions designed to modify the climate — could take many forms. For this research, the team developed a specialized algorithm for an Earth system model that varies the amount and location of sulfur dioxide injections high into the atmosphere. These would, in theory, be needed, year to year, to effectively cap warming.

    Ben Kravitz, a scientist at the Department of Energy’s Pacific Northwest National Laboratory, is a lead author of the series of papers published in a special issue of the Journal of Geophysical Research: Atmospheres. Other authors include scientists from the National Center for Atmospheric Research and Cornell University.

    The scientists say there are many questions that need to be answered. The possibility of a global geoengineering effort to combat warming also raises serious governance and ethical concerns.

    “For decision makers to accurately weigh the pros and cons of geoengineering against those of human-caused climate change, they need more information,” said Kravitz. “Our goal is to better understand what geoengineering can do — and what it cannot.”

    The work was funded in part by the Defense Advanced Research Projects Agency and the National Science Foundation, NCAR’s sponsor. For more information, see the NCAR news release and animation.

    See the full article here .

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    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 12:48 pm on December 14, 2017 Permalink | Reply
    Tags: , , , PNNL,   

    From PNNL: “Scientists create unprecedented catalog of microbial life on planet Earth” 

    PNNL BLOC
    PNNL Lab

    November 01, 2017[ Now in social media]
    Tom Rickey
    tom.rickey@pnnl.gov
    (509) 375-3732

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    Microbiome expert Janet Jansson. Credit: Andrea Starr / PNNL

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    Credit: UC San Diego Center for Microbiome Innovation

    Scientists have taken the most extensive snapshot ever of the vast microbial life on Earth.

    By drawing on more than 27,000 samples of soil, tissue, and water from the Arctic to Antarctica, more than 300 scientists at scores of institutions worldwide have created the first reference database of bacteria inhabiting the planet. The findings were published Nov. 1 in the journal Nature.

    The study is the latest result from the Earth Microbiome Project, which is led by a trio of scientists including Janet Jansson of the Department of Energy’s Pacific Northwest National Laboratory and colleagues at the University of California San Diego, the University of Chicago and DOE’s Argonne National Laboratory.

    Microbes are tiny, but the goal of Jansson and her colleagues from the outset in 2010 was anything but: To sample as many of the Earth’s microbial communities as possible to advance scientific understanding of microbes and their relationships with their environments, including plants, animals and humans. So far the project has spanned seven continents and 43 countries, with scientists analyzing more than 2 billion DNA sequences from bacteria and other microbes.

    The team so far has identified around 300,000 unique sequences of the 16S rRNA gene, a genetic marker specific for bacteria and their relatives, archaea. The 16S rRNA sequences serve almost like barcodes — unique identifiers that allow researchers to track bacteria across samples from around the world.

    For more information about the work by Jansson and the team, view the full news release.

    See the full article here .

    Please help promote STEM in your local schools.
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    Stem Education Coalition

    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 12:25 pm on December 13, 2017 Permalink | Reply
    Tags: , , Emails shed light on controversial DOE request to remove ‘climate change’ from abstracts, , Joint Genome Institute, PNNL,   

    From Science Magazine: “Emails shed light on controversial DOE request to remove ‘climate change’ from abstracts” 

    ScienceMag
    Science Magazine

    Dec. 12, 2017
    Christa Marshall

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    The U.S. Department of Energy’s Pacific Northwest National Laboratory in Richland, Washington. Borgendorf/Wikipedia.

    A U.S. Department of Energy (DOE) official’s controversial request this summer for scientists to remove “climate change” from research abstracts was ordered by senior national lab managers and was intended to satisfy President Trump’s budget request, according to emails obtained by E&E News and confirmed by a lab aide.

    The communications, obtained through a Freedom of Information Act request, suggest officials at Pacific Northwest National Laboratory (PNNL) in Richland, Washington, a national lab funded by DOE, were trying to protect scientists. But the emails also leave unanswered questions about why decisions were made on a Trump plan that was not law.

    The senior officials “don’t have the authority to say … ‘We don’t care whether Congress appropriated the funds,'” said Andrew Rosenberg, director of the Center for Science and Democracy at the Union of Concerned Scientists in Cambridge, Massachusetts.

    In August, Northeastern University associate professor Jennifer Bowen started a social media frenzy by posting a letter on Facebook from a DOE employee asking for the removal of climate language from her research summary on salt marsh carbon sequestration. Later, additional scientists who received similar DOE requests identified the sender as Ashley Gilbert, a project coordinator at PNNL (Greenwire, Aug. 29).

    According to emails sent between 23 August and 25 August, Gilbert acted at the request of Terry Law, a manager of user services at the Environmental Molecular Sciences Laboratory (EMSL), a user facility at PNNL.

    PNNL spokesman Greg Koller said Law was further directed by “EMSL management” but did not name which officials. It was a “team decision,” he said.

    While the identities of affected scientists were previously known, Lane’s directive, the role of senior management and the lab’s full reasoning were not.

    Law said removing climate language was necessary because President Trump’s budget proposal called for the elimination of user access for EMSL research related to “climate feedbacks and carbon.”

    “Can you look at the 14 abstracts … and find those that talk about global warming or climate change? Then contact the PIs to get different wording? Just explain to them we still have to meet the president budget language restrictions,” Law said to Gilbert on 23 August.

    The proposals were from 14 grant winners supported by EMSL and the Joint Genome Institute.

    3

    Gilbert then contacted Bowen, University of Arizona assistant professor Scott Saleska and Concordia University biologist David Walsh, who told E&E News he was asked to scrub language in his abstract on terrestrial organic matter transformations in the Arctic Ocean.

    “Holy cow, really?” Walsh wrote to Gilbert when first asked to change wording.

    “I understand that you are just doing your job, so I will refrain from comment. I redacted the offensive clause,” Bowen wrote to Gilbert.

    In an email to Saleska on Aug. 25, Law said the accepted research proposals likely follow the president’s budget request but require revision to “eliminate confusion by others who may not understand the nuances” and “falsely assume we’re funding research that was specifically eliminated for EMSL.” Law did not define who the “others” were.

    Once Bowen posted her letter publicly, inquiries from journalists started flowing in to Bowen and Law. Eventually, inquiries were kicked over to DOE headquarters.

    In one exchange, Koller floated text to lab officials stating that “we routinely ask folks to modify their abstracts for length, clarity, etc. In this case, it could have been as simple as someone wanting to just highlight the parts of the research that are priorities for this administration.”

    In an email interview, Koller said there was a misunderstanding about the intent of the revisions, emphasizing that they occurred after proposals were accepted, and were never a condition of funding.

    “There have been no other incidents where PNNL has asked scientists to remove climate change from research proposals,” he said.

    “Asking authors to clarify abstracts isn’t unusual in the science community,” he said when asked why DOE was basing decisions on a budget request. The revisions were made so scientists could “clarify the focus of their research plans,” he added.

    Rosenberg at the Union of Concerned Scientists said he had never heard of federal officials making such requests based on a president’s budget proposal, which is just a suggestion to Congress.

    “I think that’s crazy,” he said.

    It didn’t help the situation that Congress so rarely meets budget deadlines, but the revisions still should not have happened, he said.

    DOE spokeswoman Shaylyn Hynes said “the short answer is no” when asked whether DOE headquarters directed PNNL managers.

    After Bowen’s post this summer, Hynes said “there is no departmental-wide policy banning the term ‘climate change’ from being used in DOE materials. That is completely false.” Koller said that includes PNNL.

    It’s uncertain whether the PNNL incident was an isolated one. When told of the abstracts, one employee at a national lab said he is free to attend conferences on climate change.

    Privately, other DOE workers outside PNNL say they’ve been asked to alter climate change language on documents, but internally.

    “There are some program offices discouraging the use of the term, but none of these instances are from political guidance,” said one DOE staffer.

    Jeff Navin, a former acting chief of staff at DOE in the Obama administration, said the Trump administration created “this mess” by putting the lab in a tough spot.

    “They want to fund good science, but they also want to be seen as a team player with the department that funds them. But the question shouldn’t be why PNNL asked for these changes; the question should be who in the administration suggested this prohibition and why.”

    See the full article here .

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  • richardmitnick 11:10 am on December 10, 2017 Permalink | Reply
    Tags: A Molecule Made to be Broken, , , PNNL   

    From PNNL: “A Molecule Made to be Broken” 

    PNNL BLOC
    PNNL Lab

    October 2017 [Just now in social media.]

    Scientists can now control the rate of breaking and fixing dihydrogen molecule.

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    This molecule was generated in situ by hydride abstraction from n fluorobenzene. No image credit.

    Hydrogen is the most abundant element in the universe. The dihydrogen molecule, with an H-H bond, is one of the simplest and most flexible in chemistry. Cleaving a dihydrogen bond to produce or store energy requires designing the catalyst with the perfect balance of properties to achieve the desired reactivity. In addition, the ability to get that molecule to reassemble itself and to control the rate of assembly and disassembly is important in the production of clean fuels. Morris Bullock and his colleagues at Pacific Northwest National Laboratory achieved control over the rate of cleavage and reassembly of a dihydrogen molecule.

    Why It Matters: In the continual search for clean fuel production, scientists have been investigating simple ways to heterolytically cleave the hydrogen molecule into two uneven products. Understanding the properties of heterolytic dihydrogen bond cleavage and controlling the location and energy of the resulting proton and negatively charged hydride is important for the design of new catalysts for fuel cells and other clean energy sources.

    Methods: The dihydrogen bond is the simplest in chemistry but it offers a flexibility in how the bond is ruptured. It can be broken in two different ways, homolytically or heterolytically, into two identical fragments or two different charged fragments, a proton and hydride. Heterolytic cleavage is the breaking of the bonding electron pair into two uneven products. This is a common process in the use of hydrogen in fuel cells and in biological processes occurring in nature in which enzymes oxidize hydrogen. Reverse heterolytic cleavage is the process of taking these uneven fragments and reconstructing them to their original structure; that is, combining the proton and hydride and creating dihydrogen.

    Before this study, Bullock and his colleagues investigated how dihydrogen bonds are broken and are reformed into a dihydrogen molecule. “What we’re trying to do is find the right electronic characteristics so that the energy needed for cleavage is low,” says Bullock, a catalysis scientist.

    Designing this molecule is a balancing act. Earlier iterations of these molecules either were bonded too strongly to the catalyst after cleavage or were too weak to bond to the catalyst. In response, PNNL scientists created a series of molybdenum-based catalysts, for which the rate of H-H cleavage and reassembly could be systematically varied.

    In addition, Bullock and his colleagues proved that a mechanism exists to control the rate of reversible heterolytic cleavage. Using nuclear magnetic resonance spectroscopy at PNNL, they observed the reaction as it occurred. Further, they controlled the rate of cleavage by systematically changing the electronic characteristics of the metal complexes. Some of these bonds are cleaving and reassembling at close to 10 million times a second at room temperature. By changing the acidity of these complexes, the reversible heterolytic cleavage rate can be changed by a factor of 10,000.

    What’s Next? Understanding the thermodynamic and kinetic properties of heterolytic dihydrogen bond cleavage and controlling the transfer of the proton and hydride are critically important for the design of new catalysts. The next step is determining how to achieve cleavage of the H-H bonds and control delivery of protons and hydrides after the H-H bond is broken.

    Reference:
    Zhang S, AM Appel, and RM Bullock. 2017. “Reversible Heterolytic Cleavage of the H–H Bond by Molybdenum Complexes: Controlling the Dynamics of Exchange Between Proton and Hydride.” Journal of the American Chemical Society 139:7376-7387. DOI: 10.1021/jacs.7b03053

    See the full article here .

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    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 8:20 pm on November 16, 2017 Permalink | Reply
    Tags: , , , PNNL, The focus of the study were blood samples from Ebola patients that were obtained during the outbreak in Sierra Leone in 2014, The scientists found that levels of two biomarkers known as L-threonine (an amino acid) and vitamin-D-binding-protein may accurately predict which patients live and which die, The team found that survivors had higher levels of some immune-related molecules and lower levels of others compared to those who died, The team looked at activity levels of genes and proteins as well as the amounts of lipids and byproducts of metabolism   

    From PNNL: “Unlocking the secrets of Ebola” 

    PNNL BLOC
    PNNL Lab

    November 16, 2017
    Tom Rickey
    tom.rickey@pnnl.gov
    (509) 375-3732

    1
    PNNL scientists and their collaborators have identified molecules in the blood that indicate which patients with Ebola virus are most likely to have a poor outcome. (Credit: Photo courtesy of PNNL)

    Scientists have identified a set of biomarkers that indicate which patients infected with the Ebola virus are most at risk of dying from the disease.

    The results come from scientists at the Department of Energy’s Pacific Northwest National Laboratory and their colleagues at the University of Wisconsin-Madison, Icahn School of Medicine at Mount Sinai, the University of Tokyo and the University of Sierra Leone. The results were published online Nov. 16 in the journal Cell Host & Microbe.

    The findings could allow clinicians to prioritize the scarce treatment resources available and provide them to the sickest patients, said the senior author of the study, Yoshihiro Kawaoka, a virology professor at the UW-Madison School of Veterinary Medicine.

    The focus of the study were blood samples from Ebola patients that were obtained during the outbreak in Sierra Leone in 2014. The Wisconsin team obtained 29 blood samples from 11 patients who ultimately survived and nine blood samples from nine patients who died from the virus. The Wisconsin team inactivated the virus according to approved protocols, developed in part at PNNL, and then shipped the samples to PNNL and other institutions for analysis.

    The team looked at activity levels of genes and proteins as well as the amounts of lipids and byproducts of metabolism. The team found 11 biomarkers that distinguish fatal infections from non-fatal ones and two that, when screened for early upon symptom onset, accurately predict which patients are likely to die.

    “Our team studied thousands of molecular clues in each of these samples, sifting through extensive data on the activity of genes, proteins, and other molecules to identify those of most interest,” said Katrina Waters, the leader of the PNNL team and a corresponding author of the paper. “This may be the most thorough analysis yet of blood samples of patients infected with the Ebola virus.”

    The team found that survivors had higher levels of some immune-related molecules and lower levels of others compared to those who died. Plasma cytokines, which are involved in immunity and stress response, were higher in the blood of people who perished. Fatal cases had unique metabolic responses compared to survivors, higher levels of virus, changes to plasma lipids involved in processes like blood coagulation, and more pronounced activation of some types of immune cells.

    Pancreatic enzymes also leaked into the blood of patients who died, suggesting that these enzymes contribute to the tissue damage characteristic of fatal Ebola virus disease.

    The scientists found that levels of two biomarkers, known as L-threonine (an amino acid) and vitamin-D-binding-protein, may accurately predict which patients live and which die. Both were present at lower levels at the time of admission in the patients who ultimately perished.

    The team found that many of the molecular signals present in the blood of sick, infected patients overlap with sepsis, a condition in which the body – in response to infection by bacteria or other pathogens – mounts a damaging inflammatory reaction.

    Fifteen PNNL scientists contributed to the study. Among the corresponding authors of the study are three PNNL scientists: Waters, Thomas Metz and Richard D. Smith. Three additional PNNL scientists – Jason P. Wendler, Jennifer E. Kyle and Kristin E. Burnum-Johnson – are among six scientists who share “first author” honors.

    Other PNNL authors include Jon Jacobs, Young-Mo Kim, Cameron Casey, Kelly Stratton, Bobbie-Jo Webb-Robertson, Marina Gritsenko, Matthew Monroe, Karl Weitz, and Anil Shukla.

    Analyses of proteins, lipids and metabolites in the blood samples were performed at EMSL, the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility at PNNL.

    The study was funded by a Japanese Health and Labor Sciences Research Grant; by grants for Scientific Research on Innovative Areas from the Ministry of Education, Cultures, Sports, Science and Technology of Japan; by Emerging/Re-emerging Infectious Diseases Project of Japan; and by the National Institute of Allergy and Infectious Diseases, part of the National Institutes of Health. Support was also provided by the Department of Scientific Computing at the Icahn School of Medicine at Mount Sinai and by a grant from the National Institute of General Medicine.

    See the full article here .

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    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 10:58 am on October 9, 2017 Permalink | Reply
    Tags: , , Byproducts from biofuel focus of PNNL and WSU partnership, PNNL, Washington State University   

    From PNNL: “Byproducts from biofuel focus of PNNL and WSU partnership” 

    PNNL BLOC
    PNNL Lab

    October 06, 2017
    Susan Bauer
    susan.bauer@pnnl.gov

    1
    Algae was used as the feedstock for the hydrothermal liquefaction process at PNNL. No image credit.

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    After conversion at PNNL, algae are separated into biocrude (top black layer) and aqueous waste water.
    No image credit.
    Researchers at the Department of Energy’s Pacific Northwest National Laboratory have created a continuous thermo-chemical process that produces useful biocrude from algae. The process takes just minutes and PNNL is working with a company which has licensed the technology to build a pilot plant using the technology.

    The first part of the conversion process, hydrothermal liquefaction, creates biocrude that can be upgraded to produce fuels such as gasoline, diesel, and jet fuel. It also produces a by-product wastewater stream which includes carbon and nutrients from the algae. A partnership with Washington State University researchers at the Tri-Cities campus led to a means of converting the wastewater stream, to a bio-based natural gas. In this process, any remaining solid material can be further recycled into the hydrothermal liquefaction process or converted to an agricultural fertilizer.

    WSU researchers are using anaerobic microbes — those that don’t need oxygen — to break down the residue in the wastewater. Having a viable way of dealing with the wastewater enhances the commercial viability of creating biocrude from algae or even sewage sludge as demonstrated by PNNL.

    The wastewater project, described in a WSU news release, was recently published in Bioresource Technology.

    See the full article here .

    Please help promote STEM in your local schools.
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    Stem Education Coalition

    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 8:42 am on July 7, 2017 Permalink | Reply
    Tags: A Duet of Firsts: Imaging Chemical Building Blocks, , , , PNNL   

    From PNNL: “A Duet of Firsts: Imaging Chemical Building Blocks” 

    PNNL BLOC
    PNNL Lab

    July 2017

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    The new metallic-organic framework, NU-1301, is made up of uranium oxide nodes and tricarboxylate organic linkers. Image courtesy of Northwestern University.

    Two firsts in science came about because of a near-dare. According to Nigel Browning at Pacific Northwest National Laboratory, “Omar Farha was giving a presentation on MOFs [metal-organic frameworks] and someone said ‘I bet you couldn’t make one out of uranium.’” Farha took the challenge and proved them wrong. In designing the uranium-laden frameworks, PNNL scientists Dr. Nigel Browning and Dr. Layla Mehdi helped Farha and his colleagues at Northwestern University overcome a troubling bottleneck in imaging the material. Before this study, scientists used x-ray analysis and modeling to map out MOF structures. The approaches come with sharp drawbacks. Browning and Mehdi showed that low-dose imaging is a viable option for MOF imaging, allowing for the structure to be resolved at the near-atomic level.

    This collaborative effort produced two notable milestones; it was first MOF made out of uranium, and the first time low-dose electron microscopy was used to map the MOF structure.

    Reference: Li P, NA Vermeulen, CD Malliakas, DA Gómez-Gualdrón, AJ Howarth, BL Mehdi, A Dohnalkova, ND Browning, M O’Keeffe, and OK Farha. 2017. Bottom-up construction of a superstructure in a porous uranium-organic crystal. Science 356(6338):624-627. DOI: 10.1126/science.aam7851

    See the full article here .

    Please help promote STEM in your local schools.
    STEM Icon

    Stem Education Coalition

    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 11:17 am on April 13, 2017 Permalink | Reply
    Tags: , Exascale Computing Project (ECP) Co-Design Center, PNNL   

    From PNNL: “PNNL-Led Co-Design Center to Enhance Graph Algorithms for Exascale Computing Project” 

    PNNL BLOC
    PNNL Lab

    March 2017

    Recently, a PNNL-led proposal, “ExaGraph: Combinatorial Methods for Enabling Exascale Applications,” was selected as the fifth Exascale Computing Project (ECP) Co-Design Center. The center will focus on graph analytics, primarily combinatorial (graph) kernels. These kernels can access computing system resources to enhance data analytic computing applications but are among the most difficult to implement on parallel systems. Mahantesh Halappanavar, the Analytics and Algorithms Team Lead with ACMD Division’s Data Sciences group, will lead the center with Aydin Buluç, from Lawrence Berkeley National Laboratory; Erik Boman, of Sandia National Laboratories; and Alex Pothen, from Purdue University, serving as co-principal investigators.

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    PNNL is leading the fifth Exascale Computing Project Co-Design Center, which according to ECP leadership puts the program in “a better position to ready current and evolving data analytic computing applications for efficient use of capable exascale platforms.”

    According to Halappanavar, the center will tackle developing key combinatorial algorithms arising from several exascale application domains such as power grid, computational chemistry, computational biology, and climate science. These applications and their respective growing data volumes increasingly pose an unprecedented need for larger computational resources to solve problems. This complexity will drive selection of kernels and their integration among software tools. To start, the intent is to work with the scientists involved in related ECP projects, such as NWChemEx, to fine-tune software tools that will perform on current and future extreme-scale systems, as well as enhance scientific discovery by providing more computation and flexibility to do what is needed for large volumes of data.

    “In the end, the applications will need to benefit from the tools that incorporate the algorithms targeted for exascale architectures,” Halappanavar explained.

    As part of the four-year project, the ExaGraph Co-Design Center will investigate a diversity of data analytic computational motifs, including graph traversals, graph matching and coloring, graph clustering and partitioning, parallel mixed-integer programs, and ordering and scheduling algorithms.

    “The ExaGraph Co-Design Center’s aim is to highlight the value of graph kernels via co-design of key algorithmic motifs and science applications along with the classical hardware-software co-design of algorithmic kernels,” Halappanavar said. “These graph algorithms will augment how data analytics are performed for applications and scientific computing.”

    Beyond its initial launch, Halappanavar noted the ExaGraph Co-Design Center aims to deliver a software library. The library will feature a set of frameworks that implement combinatorial kernels that can communicate with each other to enable scientific computing, which further empowers basic science research.

    In addition, Adolfy Hoisie, PNNL’s Chief Scientist for Computing and Laboratory Fellow, explained that having a PNNL-led ECP Co-Design Center that takes advantage of Halappanavar’s considerable expertise and unites some key collaborators is a welcome and synergistic addition to the laboratory’s research landscape and capabilities.

    “The ExaGraph Co-Design Center is technically important to ECP and will provide significant contributions that benefit its overall exascale program in a way that can be accessible and useful across many scientific application areas,” Hoisie said. “I look forward to seeing this center grow.”

    About ECP
    The U.S. Department of Energy’s Exascale Computing Project is responsible for developing the strategy, aligning the resources, and conducting the R&D necessary to achieve the nation’s imperative of delivering exascale computing by 2021. ECP’s mission is to ensure all the necessary pieces are in place for the first exascale systems—an ecosystem that includes mission critical applications, software stack, hardware architecture, advanced system engineering and hardware components to enable fully functional, capable exascale computing environments critical to national security, scientific discovery, and a strong U.S. economy.

    The ECP is a collaborative project of two U.S. Department of Energy organizations, the Office of Science and the National Nuclear Security Administration.

    See the full article here .

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    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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  • richardmitnick 8:25 am on September 9, 2016 Permalink | Reply
    Tags: , , PNNL,   

    From PNNL: “Advanced Computing, Mathematics and Data Research Highlights” 

    PNNL BLOC
    PNNL Lab

    September 2016

    Global Arrays Gets an Update from PNNL and Intel Corp.

    Scientists Jeff Daily, Abhinav Vishnu, and Bruce Palmer, all from the ACMD Division High Performance Computing group at PNNL, served as the core team for a new release of the Global Arrays (GA) toolkit, known as Version 5.5. GA 5.5 provides additional support and bug fixes for the parallel Partitioned Global Address Space (PGAS) programing model.

    GA 5.5 incorporates support for libfabric (https://ofiwg.github.io/libfabric/), which helps meet performance and scalability requirements of high-performance applications, such as PGAS programming models (like GA), Message Passing Interface (MPI) libraries, and enterprise applications running in tightly coupled network environments. The updates to GA 5.5 resulted from a coordinated effort between the GA team and Intel Corp. Along with incorporating support for libfabric, the update added native support for the Intel Omni-Path high-performance communication architecture and applied numerous bug fixes since the previous GA 5.4 release to both Version 5.5 and the ga-5-4 release branch of GA’s subversion repository.

    Originally developed in the late 1990s at PNNL, the GA toolkit offers diverse libraries employed within many applications, including quantum chemistry and molecular dynamics codes (notably, NWChem), as well as those used for computational fluid dynamics, atmospheric sciences, astrophysics, and bioinformatics.

    “This was a significant effort from Intel to work with us on the libfabric, and eventual Intel Omni-Path, support,” Daily explained. “Had we not refactored our Global Arrays one-sided communication library, ComEx, a few years ago to make it easier to port to new systems, this would not have been possible. Now that our code is much easier to integrate with, we envision more collaborations like this in the future.”

    Download information for GA 5.5. and the GA subversion repository is available here.

    See the full article here .

    Please help promote STEM in your local schools.
    STEM Icon

    Stem Education Coalition

    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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