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Machine Learning Dramatically Streamlines Search for More Efficient Chemical Reactions

A catalytic reaction may follow thousands of possible paths, and it can take years to identify which one it actually takes so scientists can tweak it and make it more efficient. Now researchers at the Department of Energy's SLAC National Accelerator Laboratory and Stanford University have taken a big step toward cutting through this thicket of possibilities.

Freezing Lithium Batteries May Make Them Safer and Bendable

Columbia Engineering Professor Yuan Yang has developed a new method that could lead to lithium batteries that are safer, have longer battery life, and are bendable, providing new possibilities such as flexible smartphones. His new technique uses ice-templating to control the structure of the solid electrolyte for lithium batteries that are used in portable electronics, electric vehicles, and grid-level energy storage. The study is published online April 24 in Nano Letters.

New Study Reveals the Mystery Behind the Formation of Hollowed Nanoparticles During Metal Oxidation

In a newly published <i>Science</i> paper, Argonne and Temple University researchers reveal new knowledge about the behavior of metal nanoparticles when they undergo oxidation, by integrating X-ray imaging and computer modeling and simulation. This knowledge adds to our understanding of fundamental processes like oxidation and corrosion.

Rare Supernova Discovery Ushers in New Era for Cosmology

With help from a supernova-hunting pipeline based at NERSC, astronomers captured multiple images of a gravitationally lensed Type 1a supernova. This is currently the only one, but if astronomers can find more they may be able to measure Universal expansion within four percent accuracy. Luckily, Berkeley Lab researchers do have a method for finding more.

Making Batteries From Waste Glass Bottles

Researchers at the University of California, Riverside's Bourns College of Engineering have used waste glass bottles and a low-cost chemical process to create nanosilicon anodes for high-performance lithium-ion batteries. The batteries will extend the range of electric vehicles and plug-in hybrid electric vehicles, and provide more power with fewer charges to personal electronics like cell phones and laptops.

Changing the Game

High performance computing researcher Shuaiwen Leon Song asked if hardware called 3D stacked memory could do something it was never designed to do--help render 3D graphics.

A Scientific Advance for Cool Clothing: Temperature-Wise, That Is

Stanford University researchers, with the aid of the Comet supercomputer at the San Diego Supercomputer at UC San Diego, have engineered a low-cost plastic material that could become the basis for clothing that cools the wearer, reducing the need for energy-consuming air conditioning.

Adjusting Solar Panel Angles a Few Times a Year Makes Them More Efficient

With Earth Day approaching, new research from Binghamton University-State of New York could help U.S. residents save more energy, regardless of location, if they adjust the angles of solar panels four to five times a year.

A Real CAM-Do Attitude

A multi-institutional team used resources at the Oak Ridge Leadership Computing Facility to catalog how desert plants photosynthetic processes vary. The study could help scientists engineer drought-resistant crops for food and fuel.

Predictive Power

The Consortium for Advanced Simulation of Light Water Reactors carried out the largest time-dependent simulation of a nuclear reactor ever to support Tennessee Valley Authority and Westinghouse Electric Company during the startup of Watts Bar Unit 2, the first new US nuclear reactor in 20 years. The simulation was carried out primarily on OLCF resources.


3 Small Energy Firms to Collaborate with PNNL

Pacific Northwest National Laboratory is collaborating with three small businesses to address technical challenges concerning hydrogen for fuel cell cars, bio-coal and nanomaterial manufacturing.

ORNL to Collaborate with Five Small Businesses to Advance Energy Tech

Five small companies have been selected to partner with the Department of Energy's Oak Ridge National Laboratory to move technologies in commercial refrigeration systems, water power generation, bioenergy and battery manufacturing closer to the marketplace.

U.S. Department of Energy's INCITE Program Seeks Advanced Computational Research Proposals for 2018

The Department of Energy's INCITE program will be accepting proposals for high-impact, computationally intensive research campaigns in a broad array of science, engineering, and computer science domains.

New Berkeley Lab Project Turns Waste Heat to Electricity

A new Berkeley Lab project seeks to efficiently capture waste heat and convert it to electricity, potentially saving California up to $385 million per year. With a $2-million grant from the California Energy Commission, Berkeley Lab scientists will work with Alphabet Energy to create a cost-effective thermoelectric waste heat recovery system.

New SLAC Theory Institute Aims to Speed Research on Exotic Materials at Light Sources

A new institute at the Department of Energy's SLAC National Accelerator Laboratory is using the power of theory to search for new types of materials that could revolutionize society - by making it possible, for instance, to transmit electricity over power lines with no loss.

Lenvio Inc. Exclusively Licenses ORNL Malware Behavior Detection Technology

Virginia-based Lenvio Inc. has exclusively licensed a cyber security technology from the Department of Energy's Oak Ridge National Laboratory that can quickly detect malicious behavior in software not previously identified as a threat.

Argonne Scientist and Nobel Laureate Alexei Abrikosov Dies at 88

Alexei Abrikosov, an acclaimed physicist at the U.S. Department of Energy's Argonne National Laboratory who received the 2003 Nobel Prize in Physics for his work on superconducting materials, died Wednesday, March 29. He was 88.

Jefferson Lab Accomplishes Critical Milestones Toward Completion of 12 GeV Upgrade

The Continuous Electron Beam Accelerator Facility (CEBAF) at the U.S. Department of Energy's Thomas Jefferson National Accelerator Facility has achieved two major commissioning milestones and is now entering the final stretch of work to conclude its first major upgrade. Recently, the CEBAF accelerator delivered electron beams into two of its experimental halls, Halls B and C, at energies not possible before the upgrade for commissioning of the experimental equipment currently in each hall. Data were recorded in each hall, which were then confirmed to be of sufficient quality to allow for particle identification, a primary indicator of good detector operation.

Valerie Taylor Named Argonne National Laboratory's Mathematics and Computer Science Division Director

Computer scientist Valerie Taylor has been appointed as the next director of the Mathematics and Computer Science division at Argonne, effective July 3, 2017.

Three SLAC Employees Awarded Lab's Highest Honor

At a March 7 ceremony, three employees of the Department of Energy's SLAC National Accelerator Laboratory were awarded the lab's highest honor ­- the SLAC Director's Award.


The Roadmap to Quark Soup

Scientists discover new signposts in the quest to determine how matter from the early universe turned into the world we know today.

Neutrons Play the Lead to Protons in Dance Around "Double-Magic" Nucleus

Electric and magnetic properties of a radioactive atom provide unique insight into the nature of proton and neutron motion.

Ultrafast Imaging Reveals the Electron's New Clothes

Scientists use high-speed electrons to visualize "dress-like" distortions in the atomic lattice. This work reveals the vital role of electron-lattice interactions in manganites. This material could be used in data-storage devices with increased data density and reduced power requirements.

One Small Change Makes Solar Cells More Efficient

For years, scientists have explored using tiny drops of designer materials, called quantum dots, to make better solar cells. Adding small amounts of manganese decreases the ability of quantum dots to absorb light but increases the current produced by an average of 300%.

Electronic "Cyclones" at the Nanoscale

Through highly controlled synthesis, scientists controlled competing atomic forces to let spiral electronic structures form. These polar vortices can serve as a precursor to new phenomena in materials. The materials could be vital for ultra-low energy electronic devices.

In a Flash! A New Way for Making Ceramics

A new process controllably but instantly consolidates ceramic parts, potentially important for manufacturing.

Deciphering Material Properties at the Single-Atom Level

Scientists determine the precise location and identity of all 23,000 atoms in a nanoparticle.

Smallest Transistor Ever

It has long been thought that building nanometer-sized transistors was impossible. Simply put, the physics and atomic structural imperfections couldn't be overcome. However, scientists built fully functional, nanometer-sized transistors.

Creation of Artificial Atoms

For the first time, scientists created a tunable artificial atom in graphene. The results from this research demonstrate a viable, controllable, and reversible technique to confine electrons in graphene.

Developing Tools to Understand Lithium-Ion Battery Instabilities

Scientists develop tools to understand Li-ion battery instabilities, enabling the study of electrodes and solid-electrolyte interphase formation.


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Advantage: Water

Article ID: 672971

Released: 2017-04-13 16:05:00

Source Newsroom: Pacific Northwest National Laboratory

  • Credit: Zdenek Dohnalek/PNNL

    When water (shown in blue) comes in for a landing on the common catalyst titanium oxide (shown in red and green), it splits into hydroxyls (on leftward surface) just under half the time.

RICHLAND, Wash. – When a molecule of water comes in for a landing on the common catalyst titanium oxide, it sometimes breaks up and forms a pair of molecule fragments known as hydroxyls. But scientists had not been able to show how often the breakup happened. Now, researchers have determined that water is only slightly more likely to stay in one piece as it binds to the catalyst surface than it is to form the hydroxyl pairs.

 

The result — water's advantage is so small — might surprise some chemists. But understanding that small advantage has wide-ranging significance for a variety of potential applications in industries that use titanium dioxide. These industries include alternative fuel production, solar energy and food safety, and even self-cleaning windows. It will also help scientists better understand how acids behave and expand their knowledge of how molecules split.

 

"How water binds was the big question," said chemist Zdenek Dohnalek at the Department of Energy's Pacific Northwest National Laboratory. "Chemists had mixed information from a lot of different methods, and theorists also had ideas. Using a unique combination of instruments, we've finally solved it."

 

The team reported the work in the Proceedings of the National Academy of Sciences.

 

Land of mystery

 

Even though many industries use titanium oxide to help speed up chemical reactions, scientists have not uncovered all of its secrets. A key mystery, researchers have long debated, is the way in which water interacts with titanium oxide. The interaction is important in its own right to split water, but it also influences the course of many reactions in general.

 

On titanium oxide's surface, molecules of water switch between being intact and splitting into hydroxyls. Even though there are many different ways of measuring the ratio of intact water to hydroxyls at any given time, scientists have not been able to nail it down for decades.

 

To explore the problem, PNNL researchers combined different tools in a new way. They sent beams of water at various speeds onto cold titanium oxide sitting under a very high resolution microscope known as a scanning tunneling microscope.

 

The microscope let them visualize the catalyst's titanium and oxygen atoms. The atoms appear as bright and dark rows, like a cornfield with tall rows of corn alternating with ditches, and individual molecules of water appear as bright spots that don't align with the rows.

 

In addition to viewing water molecules as they hit the surface, the team simulated details of the atoms interacting in exacting detail on a high performance computer. Combining experiments and simulations allowed the team to settle the long-standing debate.

 

Instant attraction

 

Shaped like a V, a water molecule has a fat oxygen atom in the middle bound to two smaller hydrogen atoms on either side. Titanium oxide helps break the bonds between the atoms to push a chemical reaction forward: the titanium atoms trap water molecules, while nearby oxygens, also part of the catalyst surface, draws away then captures one of the hydrogen atoms.

 

When this happens, two hydroxyls are formed, one from a surface oxygen combining with the hydrogen and the other leftover from the water molecule.

 

The scientists needed to know how often the hydroxyls formed. Do water molecules largely stay intact on the surface? Or do they immediately convert to hydroxyls? How likely water will stay intact on titanium oxide — and how easily the hydroxyls reform into water — sets the stage for other chemical reactions.

 

To find out, the chemists had to develop technologies to measure how often the hydroxyls arose on the surface. Using resources developed within EMSL, the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility at PNNL, they shot a beam of water molecules at a titanium oxide surface at low energy — the beam shooting slowly, and at high energy — moving fast like out of a firehose.

 

They ended up with bright spots on the surface, and the higher the energy, the more spots. But the spots did not look bright enough to include both hydroxyls, as expected, so they performed additional experiments to determine what the spots were.

 

Spot on

 

The team shot water at the titanium dioxide surface and then froze the water in place. Then they slowly warmed everything up. Raising the temperature revealed the spots — which they thought were at least one hydroxyl — changing into water molecules. This meant that each spot had to actually be a pair of hydroxyls because the evidence showed that all the raw materials needed to make a water molecule were sitting there, and both hydroxyls were needed.

 

They performed various other experiments to determine the temperature at which a landing water molecule converts into hydroxyl pairs and vice versa. From that they learned that water is only slightly more stable than the hydroxyl pairs on the surface — 10 percent more, if we go by the amount of energy it takes to disrupt them.

 

Simulating the water landings on a high performance computer, also at EMSL, the researchers found out the only water molecules that stuck to the catalyst were ones that landed in a figurative ditch within a cornfield, where the water's oxygen faced a titanium atom down in the ditch.

 

If the water came in with just the right speed, the water reoriented and docked one of its hydrogens towards a nearby oxygen, forming the hydroxyl pairs seen in the experiments. If not, the water molecule just bounced off.

 

"We discovered that electrostatics — the same static that makes sparks when you rub your feet on the carpet — helped steer the water molecules onto the surface," said theoretical chemist and coauthor Roger Rousseau.

 

All of these details will help researchers understand catalysis better and improve our understanding of chemical reactions. In addition, the results reveal a value that scientists have long tried to nail down — how easy or hard it is for water to lose a hydrogen on titanium oxide.

 

This work was supported by the American Recovery and Reinvestment Act and the Department of Energy Office of Science.

 

Reference: Zhi-Tao Wang, Yang-Gang Wang, Rentao Mu, Yeohoon Yoon, Arjun Dahal, Gregory K. Schenter, Vassiliki-Alexandra Glezakou, Roger Rousseau, Igor Lyubinetsky, and Zdenek Dohnálek. Probing Equilibrium of Molecular and Deprotonated Water on TiO2(110), Proc Natl Acad Sci U S A Early Edition February 6, 2017, DOI: 10.1073/pnas.1613756114.

 

EMSL, the Environmental Molecular Sciences Laboratory, is a DOE Office of Science User Facility. Located at Pacific Northwest National Laboratory in Richland, Wash., EMSL offers an open, collaborative environment for scientific discovery to researchers around the world. Its integrated computational and experimental resources enable researchers to realize important scientific insights and create new technologies. Follow EMSL on Facebook, LinkedIn and Twitter.

 

Interdisciplinary teams at Pacific Northwest National Laboratory address many of America's most pressing issues in energy, the environment and national security through advances in basic and applied science. Founded in 1965, PNNL employs 4,400 staff and has an annual budget of nearly $1 billion. It is managed by Battelle for the U.S. Department of Energy's Office of Science. As the single largest supporter of basic research in the physical sciences in the United States, the Office of Science is working to address some of the most pressing challenges of our time. For more information on PNNL, visit the PNNL News Center, or follow PNNL on Facebook, Google+, Instagram, LinkedIn and Twitter.