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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.

Advantage: Water

When water comes in for a landing on the common catalyst titanium oxide, it splits into hydroxyls just under half the time. Water's oxygen and hydrogen atoms shift back and forth between existing as water or hydroxyls, and water has the slightest advantage, like the score in a highly competitive tennis game.

Self-Assembling Polymers Provide Thin Nanowire Template

In a recent study, a team of researchers from Argonne, the University of Chicago and MIT has developed a new way to create some of the world's thinnest wires, using a process that could enable mass manufacturing with standard types of equipment.

Did You Catch That? Robot's Speed of Light Communication Could Protect You From Danger

If you were monitoring a security camera and saw someone set down a backpack and walk away, you might pay special attention - especially if you had been alerted to watch that particular person. According to Cornell University researchers, this might be a job robots could do better than humans, by communicating at the speed of light and sharing images.


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.

Dan Sinars Represents Sandia in First Energy Leadership Class

Dan Sinars, a senior manager in Sandia National Laboratories' pulsed power center, which built and operates the Z facility, is the sole representative from a nuclear weapons lab in a new Department of Energy leadership program that recently visited Sandia.


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.

Skyrmions Created with a Special Spiral

Researchers at Argonne have found a way to control the creation of special textured surfaces, called skyrmions, in magnetically ordered materials.

Coming Together, Falling Apart, and Starting Over, Battery Style

Scientists built a new device that shows what happens when electrode, electrolyte, and active materials meet in energy storage technologies.


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Great Neck South High School Wins Regional Science Bowl at Brookhaven Lab

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Q&A with CFN Scientist Qin Wu

Article ID: 672988

Released: 2017-04-14 07:05:15

Source Newsroom: Brookhaven National Laboratory

  • Credit: Brookhaven National Laboratory

    The simulated curved stack of polythiophene molecules seen on the computer screen behind Qin Wu—a theoretical chemist at Brookhaven Lab's Center for Functional Nanomaterials (CFN)—could be used to explain the efficiency of organic solar cells.

  • Credit: Brookhaven National Laboratory

    Model structure of a lithium ion (purple), a solvent of ethylene carbonate molecules (white, red, grey), and a graphite electrode (grey).

  • Credit: Brookhaven National Laboratory

    Model structures of the solvent-separated ion pair (SSIP) and contact ion pair (CIP) formed between a solvated sodium ion and a bifluorene dianion. The observed structure is identified by comparing the computed absorption spectra with the experimental one.

  • Credit: Brookhaven National Laboratory

    The new institutional cluster from Hewlett Packard Enterprise.

Theoretical chemist Qin Wu has been a part of the Theory and Computation Group at the Center for Functional Nanomaterials (CFN)—a U.S. Department of Energy (DOE) Office of Science User Facility at Brookhaven National Laboratory—from the start. He joined CFN in 2008 as the group’s second full-time staff member. Using advanced software and high-performance computing, Wu performs calculations and simulations and constructs models that provide a fundamental understanding of the structures, dynamics, and properties of chemical systems. His theoretical chemistry expertise has helped experimental colleagues study a wide range of nanomaterials.  

The Theory and Computation Group is unique among the groups at CFN because its members work closely with experimental colleagues. What are those collaborations like?

Members of the Theory and Computation Group collaborate with colleagues at CFN and across Brookhaven Laboratory departments, including Chemistry and Sustainable Energy Technologies, as well as at the National Synchrotron Light Source II (NSLS-II)—a U.S. Department of Energy Office of Science User Facility—and with staff of the Lab’s Computational Science Initiative

There are a couple ways that the collaborations begin. In many cases, scientists have a certain need in their research and reach out to other scientists for help. For example, physical chemist John Miller of the Chemistry Department—a renowned expert on electron transfer—approached me several years ago when he was studying conjugated polymers, which are organic macromolecules with a backbone chain of alternating double and single bonds. John has always been very interested in theory and computation, and he had already done some calculations by himself to understand the charge localization in these molecules. But unfamiliar with a new computation method, he contacted me for help. We have since had a long and fruitful collaboration, which I appreciate very much.

In another example, I recently became interested in battery electrolytes, a new field to me, so I sought the expertise of scientists in Brookhaven’s Sustainable Energy Technologies Department and Stony Brook University’s Center for Mesoscale Transport Properties (m2m). Research at m2m, a U.S. Department of Energy–funded Energy Frontier Research Center, focuses on acquiring new fundamental knowledge about ion and electron transport/transfer properties of materials for batteries and other energy storage systems.

Within CFN, hallway conversations can lead to collaborations. For example, one of my neighbors at CFN, chemical physicist Matt Sfeir, uses advanced optical probes to study how charge and energy move in molecules and materials. Matt often tells me what he observes, and I sometimes get interested and propose structural models through computer simulations and relate the models to properties Matt observes experimentally. Combining the experimental and theoretical gives a more complete picture of what is going on.

At CFN, we are always looking for ways to promote collaborations. Every week, we have an informal coffee hour, and from time to time we have internal research seminars where staff members or postdocs talk about their research and capabilities. Because external users may not know who to reach out to, we are thinking of asking them if they want to have their point of contacts—CFN staff members—discuss their projects with other colleagues.  

You have expertise in quantum chemistry methods, density functional theory, electron transfer, and organic electronic materials. Can you explain each of these areas and why they are significant?

Quantum chemistry refers to using the laws and equations of quantum mechanics to predict the chemistry of molecules and atoms. In principle, chemistry can be explained from the electronic structure of molecules and materials. We start with a molecular structure and form the Schrodinger equation, which governs how electrons behave. This equation is very difficult to solve exactly and impossible for a large system (10 atoms). Real molecules have 10s or 100s of atoms so approximations are needed to solve the equation. Practical quantum chemistry has advanced to such a stage that chemists of other fields can do the calculations with commercial software. But to know the implications of the underlying approximations, so as to fully interpret the results, still requires expertise in quantum chemistry. Quantum chemists also continue to develop better methods to make the approximation.

Density functional theory (DFT) is one of these methods to provide approximate solutions efficiently and accurately. While the full Schrodinger equation treats each and every electron exactly with a wave function, DFT tries to get the information from the electron density, which is the collective behavior of all electrons. To get the density, you use a wave function of some imaginary system that has the same density of the real system. The imaginary system’s wave function is much easier to solve, but with the electron density, you can still find out the same properties of the materials as you would solving the real wave function.

Electron transfer is ubiquitous in chemistry. Understanding how electrons move from one part of a molecule to another part, or one molecule to a different molecule, is the theme of many chemical research projects, and this understanding increasingly becomes important in the world of electronics. In nanoscience, we are interested in using organic molecules to build electronics. For example, organic polymers, which are basically plastics (so they can be made to be flexible and are cheap to manufacture), have been incorporated into photovoltaic and display devices. Organic molecules are also important solvents for lithium- and sodium-ion batteries because some of them can withstand very harsh electrochemical environments.

What are some of the projects you are currently working on?

Right now, I am really interested in the solvation and desolvation processes in lithium-ion batteries. For lithium ions to move from one electrode to the other, they need to combine with the molecules in the liquid solvent environment (solvation) and then separate from the solvent molecules (desolvation) to go into the other electrode. Desolvation requires activation energy because lithium ions are stabilized in the solvent and do not want to dissociate. The resulting energy penalty is related to the system’s resistance, which produces waste in the form of heat. My postdoc Mingjie Liu and I are performing molecular dynamics simulations—a computation method for determining how atoms and molecules move—to find out how the desolvation of lithium ions happens in solvents with different molecular structures. This information can be used to explain the charge-transfer resistance for lithium-ion batteries.

Related to this work, I am modeling ion pairs, which form when a positively and negatively charged ion combine in a solvent—in this case, positively charged sodium ions and different negatively charged polymers, which were first studied in John Miller’s experiments. Ion pairs are undesirable because they neutralize the charges and thus do not conduct electricity. Depending on how strong the interaction is between the ions, they pair up in different ways. If the interaction between the ions is strong enough, the solvent molecules may be pushed away (a contact ion pair). If the interaction is not as strong, the solvent could separate the ions (a solvent-separated ion pair) and they could conduct. The goal of the research is to answer the following question: when you dissolve some ions in a solvent, how likely are they to form ion pairs instead of remain as individual ions? Calculating the ultraviolet and visible absorption spectra and comparing them to the experimentally obtained spectra allows us to identify the dominant species in the solvent. 

I am also collaborating with Carlos Simmerling, a chemistry professor at Stony Brook University who is an expert in developing molecular mechanics force fields, or highly parameterized potential energy functions for describing the interactions between atoms. Force fields are less accurate than quantum methods, but they are much easier to compute and thus make it possible to simulate thousands or even millions of atoms. Carlos uses force fields to study biomolecules, such as proteins and nucleic acids found in DNA. For my research, force fields will become necessary when I start to simulate large electrolyte systems. Improving the accuracy of force fields is therefore interesting to both of us, and we are working together to use quantum chemistry methods to develop more versatile functional forms and more accurate energy parameters.

What tools do you use to run the calculations and simulations?

Besides our own five-year-old computer cluster, CFN has a dedicated share of Brookhaven’s new high-performance-computing institutional cluster, which currently contains 108 compute nodes (to be expanded), each containing 36 central processing units (CPUs) and four graphics processing units (GPUs).

To predict the structure and reactivity of molecules and their physical, electronic, and chemical properties, I couple this computing power with advanced commercially available software packages, including Q-Chem and VASP. For Q-Chem, I am actually testing a pre-release version of a GPU package. To advance computational chemistry, we need to take advantage of the latest technologies, and GPUs are becoming dominant in scientific computing facilities. Unlike traditional CPUs, a GPU has a massively parallel architecture consisting of thousands of small cores designed to handle multiple tasks simultaneously. GPU technology has already allowed computational chemists to multiply the calculation speed. But we are only at the beginning of what is possible.

What is the biggest challenge in your field?

Quantum chemistry cannot handle really large systems. Model systems can only handle 10s or 100s of atoms at most. In the real experimental systems, the number of atoms involved is often 1000 or more times higher. There is also a gap in the nanoscale sizes, with the quantum models only capable of handling a few nanometers at most, and the experimental systems typically on the scale of 10s or 100s of nanometers. The challenge is making it possible to simulate large systems without losing accuracy. The bigger you go, the more approximations that are needed. 

How do you see theory and computation evolving over the next five years?

As computer hardware continues to advance, handling even bigger computations at faster speeds, we will need quantum chemistry software capable of using the new computing hardware. Traditionally, the software has been written for CPUs. The development of GPUs has already required rewriting of many software codes. Exascale computing—referring to computing systems that are at least 50 times faster than the nation's most powerful supercomputers in use today—will provide further opportunities, and an even bigger challenge, for our field.

Theory and computation groups exist all over the world. Why did you choose the one at CFN?

In the early part of my postdoc at MIT’s Department of Chemistry, I was involved in very fundamental approaches to solving questions in chemistry, developing quantum chemistry methods. By the end of my postdoc, I had become more interested in the application side. I knew I wanted to do research, so universities and national labs were natural choices for me as I began to look for employment.

Though I was familiar with universities, not many offer the opportunity to be an independent principal investigator unless you are a professor. As a result, I began leaning toward national labs. Brookhaven was hiring a CFN theorist, and Mark Hybertsen, leader of the Theory and Computation Group, who is very knowledgeable on both the fundamental and application side, understood my work and interest. The CFN provides the perfect setting where I can apply my fundamental methods to real-world applications.

Staff and users alike have called the CFN a melting pot, both in terms of ideas and cultures. What do you bring to that pot, and how has being a part of this environment shaped your experiences?

Coming from a university chemistry department to a nanoscience user facility, I had to figure out how exactly I could contribute. Connecting with CFN staff from different groups, CFN and other Brookhaven facility users, and Brookhaven department colleagues has led to several fruitful collaborations in which experimental results were combined with theory to advance fundamental understanding of nanomaterials’ structure and properties.  

A few things in particular about CFN stand out to me. One is the youthful, energetic staff. Many joined CFN as new scientists, and their eagerness to get started on their research projects and advance science is contagious. Another is the interdisciplinary nature of CFN. Under one roof, you have physicists, material scientists, electrical engineers, chemists, and other scientists. My interactions with people of diverse scientific backgrounds has significantly expanded my own knowledge base, and my continued learning helps me better communicate with my experimental colleagues—learning their “language” so to speak.

This diversity also applies culturally, not only to CFN but also to Brookhaven Lab at large. During lunchtime two days a week, I play soccer sponsored through the Brookhaven Employees’ Recreation Association (BERA) and meet people from every part of the world. I am from China originally, and being part of a diverse community has made my experiences all the more interesting.

How did you become interested in chemistry, and what drew you toward the theoretical side?

In high school, I liked both chemistry and math. What I liked about math was the logic behind it—starting from a simple axiom, you can derive many theorems, without having to memorize much. Chemistry seems to be the opposite. You have to memorize a lot of facts, such as the names of compounds and different kinds of chemical reactions. But once you know those basics, you begin to see how chemistry is underlying what you see in real life. Cooking is a great example of chemistry at work. For example, vinegar breaks the chemical bonds holding protein strings together, causing the proteins to denature. That is why vinegar is commonly used as an ingredient in marinades to tenderize meat. This ability to explain things you can see by the things you cannot see—atoms and molecules—is really fascinating to me.

So, when I had to declare my major as a freshman at Peking University in Beijing, China, I chose chemistry. I discovered that experimental work was not for me, so I started to do theoretical and computational chemistry when I started my PhD program at Duke University. I figured that this path would align with my dual interests in chemistry and math, and I did postdoctoral work in theoretical chemistry at MIT before joining the CFN.

What is the most rewarding part of your work?

For me, having other scientists find my work useful is the most rewarding feeling. Not only do I see the impact of my work directly through my collaborations at Brookhaven but I also see it in the larger scientific research community. Nothing makes me happier than getting contacted by a scientist who has found one of my papers—sometimes months or years after its publication—and says my work is very useful for his or her study and asks for my advice. You realize that you are not only working for yourself; rather, you are part of a much larger community working to solve the same or similar problems. It is only through building upon the work of others that we are able to make advances in science.