DOE Office of Science Early Career Research Program

Awardee Abstracts

Berkeley Lab’s 2018 ECRP Awardee Abstracts

 

Dr. Ethan J. Crumlin, Staff Scientist                Advanced Light Source

Discovering the Mechanisms and Properties of Electrochemical Reactions at Solid/Liquid Interfaces

Interfaces between solids, liquids, and gases play a pivotal role in how energy is stored, transferred, and converted. Such electrochemical processes include the conversion of chemical energy to electrical energy in a fuel cell, the storage of electrical energy in a battery, and the conversion of gases such as carbon dioxide into useful chemical fuels using an electrolyzer. To improve these electrochemical reactions, more selective, stable, and efficient interfaces are needed, which requires a better understanding of complex molecular interactions at solid/liquid electrochemical interfaces under realistic conditions. This research will clarify these interactions by synergistically combining experimental techniques, advanced modeling, and computation. Specifically, the approach will leverage a suite of advanced spectroscopy and microscopy techniques at Lawrence Berkeley National Laboratory’s Advanced Light Source, including ambient-pressure X-ray photoelectron spectroscopy (APXPS). APXPS can probe, under operating conditions, the reaction environment and products at electrified interfaces, providing comprehensive and fundamental insight into the interactions between electrodes and electrolytes. The knowledge gained through this work will enable future electrochemically based innovations and will extend across scientific fields, including environmental, geological, chemical, materials, and biological sciences.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018
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Dr. Karen Davies, Staff Scientist                  Molecular Biophysics and Integrated Bio-Imaging Division

Structure of the Cyanobacterial NAD(P)H Dehydrogenase Complex (NDH-1) and Its Role in Cyclic Electron Flow and Carbon Dioxide Hydration

Photosynthesis is a vital source of energy for nearly all living organisms on earth. Using energy from the sun, plants, most algae, and cyanobacteria combine water and carbon dioxide (CO2) to make sugar. The process of photosynthesis is divided into two steps: the light reactions and the dark reactions. The light reactions use the sun’s energy to split water and generate the cellular energy molecules adenosine triphosphate (ATP) and nicotinamide adenine dinucleotide phosphate (NADPH). The dark reactions use both of these energy molecules to produce sugar from CO2. The ratio of ATP:NADPH produced and consumed by photosynthesis needs to be precisely controlled. This is achieved in the light reactions via two pathways: the first, called linear electron flow, produces ATP and NADPH at a ratio of 1:2.5, the second, called cyclic electron-flow, produces only ATP. Although the first pathway is well studied, very little is known about the molecular mechanism of the cyclic pathway. The research will close this knowledge gap by performing a series of structural and functional experiments on a protein complex called NADPH dehydrogenase. NADPH dehydrogenase is thought to be a key component of cyclic electron flow and is the last of the large photosynthetic protein complexes to be understood at a mechanistic level. Once the process of cyclic electron flow is understood, better manipulatation of the light reactions of photosynthesis to generate the correct ratio of cellular energy, required for bio-engineering applications, will be possible, thereby improving the yield of bio-products.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018

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Dr. Daniel A. Dwyer, Staff Scientist            Physics Division

Improving Neutrino Detection in DUNE with Pixel Sensors

Do neutrinos and antineutrinos behave identically? Is the mass of the third neutrino state much heavier or much lighter than the other two states? The Deep Underground Neutrino Experiment (DUNE) intends to answer these questions by looking for subtle differences in neutrino versus antineutrino propagation over ~1300 km to large cryogenic liquid argon time-projection chamber (LArTPC) detectors. The capability of this experiment will depend significantly on precise knowledge of the neutrino beams produced by the particle accelerator at Fermi National Accelerator Laboratory. Characterization using another LArTPC located near the origin of the neutrino beam has distinct advantages, but is hindered by an intense neutrino flux. The intensity will result in multiple simultaneous neutrino interactions, which would be difficult to disentangle when using standard projective readout techniques. I aim to establish the techniques for operation of a LArTPC detector in a high-rate environment, including the development of a true three-dimensional (3D) micro-power charge readout system and related feature recognition algorithms. Not only will these developments enhance the expected sensitivity the DUNE measurement of neutrino oscillation, but should also enable high-statistics searches for new phenomena in intense neutrino beams. These techniques have additional potential for use in the DUNE far detector, where they would enhance discrimination of signal from background, as well as in future dark matter searches and nuclear security applications.

This research was selected for funding by the Office of High Energy Physics.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018

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Dr. Kolby Jardine, Research Scientist          Climate and Ecosystem Sciences Division

O-Acetylation and methylation engineering of plant cell walls for enhanced biofuel production

Polysaccharides are major components of plant cell walls that can be converted into fuels by microbial fermentation, making plant biomass an important bioenergy resource. However, a substantial fraction of plant cell wall polysaccharides is chemically modified with methyl and acetyl groups that reduce yield of microbial fermentation. Although little is known about the biochemical and physiological functions of those cell wall modifications, it has been shown that their volatile intermediates (methanol and acetic acid) are tightly associated with plant growth, stress, and senescence processes but are not captured by traditional metabolomics analysis, representing an important gap in our knowledge of cell wall metabolism. This project will study the metabolism of those cell wall modifications and volatile intermediates as well as their role in central physiological processes in the emerging biofuel tree species California poplar (Populus trichocarpa) using field settings and controlled environmental conditions. The main goal of this research is to modify the expression of key genes involved in cell wall metabolism in order to reduce the amount of methyl and acetyl groups present on cell walls. These genetic modifications will be evaluated for potential impacts on important plant hydraulic and physiological processes including proper functioning of vascular tissues to support transpiration, leaf water potential and stomatal regulation, net photosynthesis, and high temperature/drought stress responses. Understanding and manipulating the metabolism of cell wall modifications will not only provide important knowledge on the physiology and ecology of plants but will also allow the generation of engineered bioenergy crops such as poplar for sustainable production of biofuels and bioproducts, addressing BER’s goal of developing renewable bioenergy resources.

This research was selected for funding by the Office of Biological and Environmental Research.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018

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Dr. Colin Ophus, Research Scientist    Molecular Foundry

Imaging Beyond the Shot Noise Limit with Quantum Electron Microscopy

Transmission Electron Microscopy (TEM) is used in materials science and biology to image structures at very small length scales, down to individual atoms. One of the primary challenges in TEM imaging is that using too many electrons can damage the sample. However, using too few electrons produces very noisy images. This restriction, called the “shot noise limit,” affects all classical measurements. The emerging field of Quantum Metrology provides a way around this limit. New quantum mechanical imaging methods can increase TEM signal-to-noise without increasing the number of electrons needed to get good images. The objective of this project is to use these concepts to produce instrument designs for Quantum Electron Microscopy (QEM). A prototype instrument will be built to prove the QEM concept. Development of future QEM instruments at Nanoscale Science Research Centers will allow researchers to image more sensitive samples with higher resolution and clarity than ever before.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018

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Dr. Aritoki Suzuki, Staff Scientist                    Physics Division

Development of high throughput techniques for superconducting microfabrication, assembly and deployment for future high energy physics experiments

How did the universe begin? What is the universe composed of? How did the universe evolve over time? These are some of the most fundamental questions about the universe that fascinate many of us. Advancements in technologies have been a key element that has ushered in the era of precision cosmology to answer these questions. Among many technological advances, microfabrication processes made it possible to produce high performance detectors with its ability to realize fine resolution features and access to exotic materials. This project is intended to establish high-performance microfabrication capabilities for ultrasensitive, superconducting detectors and readout electronics components with commercial foundries, and to boost manufacturing throughput while improving quality and lowering cost. The developed processes could be used for cosmological experiments such as those that seek to improve measurements of tiny fluctuations in the universe’s oldest light, the Cosmic Microwave Background radiation, or that seek to find low-mass dark matter particles, and they could also benefit quantum computing.

This research was selected for funding by the Office of High Energy Physics.
Department of Energy Office of Science FY 2018 Early Career Research Program Abstracts,  Last Updated June 27, 2018

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Berkeley Lab’s ECRP Awardee Abstracts

 

Rebecca

Dr. Rebecca J. Abergel, Staff Scientist
Heavy Element Chemistry Group, Chemical Sciences Division, Energy Sciences Directorate

Harnessing fOrbital Bonding through Precision Antenna Ligand Design for Actinide Complexation

Controlling the selectivity of ligands to bind actinides (such as uranium and plutonium) in environmentally and industrially relevant environments necessitates the ability to understand and predict the fundamental coordination properties of actinide‐specific ligands. The objective of this work is to enable the selective tuning of spectroscopic and thermodynamic properties of specific actinide complexes through precision ligand design and molecular recognition. A library of ligands with molecular structures built around a variety of chemical functions will be designed and prepared, resulting in compounds that exhibit specific actinide‐binding properties and spectroscopic features. A particular feature that will guide the ligand selection is their efficiency at sensitizing actinide luminescence through the so‐called antenna effect. Some chemical functionalities appended to the ligands can act as chromophores that absorb visible light by exciting an electron from the ground state of the ligand into an excited state followed by subsequent excitation of the actinide that ultimately results in luminescence decay. Such energy transfer processes are finely modulated by the different contributions to ligand binding from each of the actinide electronic orbitals. Systematic and iterative characterization of the designed species will therefore be used to harness the contribution of the actinide f‐orbitals and d‐orbitals on ligand‐bond formation and to characterize the influence of these orbitals on the differences in actinide complex energetic and coordination features, including kinetic, thermodynamic and optical properties. Understanding the fundamental bonding interactions of selective actinide ligands presents a rich set of scientific challenges and is critical to the development of highly efficient separation reagents. The approach taken in this project paves the way to fulfill this difficult task by combining the precision ligand design, sensitive luminescence characterization, and theoretical modeling. The information gained from this effort will not only provide “molecular signatures” for the designed actinide coordination systems, it will yield fundamental knowledge of the role of f‐electrons in actinide bonding and spectroscopic properties and will lay the foundations for further spectroscopic and synthetic work and discovery related to nuclear energy applications such as separation and waste storage processes.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2014 Early Career Research Program Abstracts, Last Updated June 9, 2014

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Christian BauerDr. Christian Bauer, Senior Research Scientist
Theory Group, Physics Division

GENEVA: An NLO Event Generator for the Large Hadron Collider

The objective of this project is to develop software tools that are crucial for physics discoveries in hadron collider experiments, e.g., LHC, that probe the fundamental properties of Nature at the energy frontier. The project will improve on existing tools by implementing and incorporating the most accurate available theoretical calculations and predictions to simulate events that can be expected from the known Standard Model of particle physics. One can then search for new physics by comparing data with the expected events. Without such tools many signals of new physics (e.g., new particles, new fundamental forces, etc.) may not be revealed from the huge amount of data generated from these experiments.

This research was selected for funding by the Office of High Energy Physics (HEP).
DOE Office of Science Early Career Research Program Awardee Abstracts Fiscal Year 2010

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Nicholas J. Bouskill, Research Scientist
Climate & Ecosystem Science Division

Microbial Environmental Feedbacks and the Evolution of Soil Organic Matter

The vast majority of Earth’s organic matter is stored in soil. The products of microbial metabolism as well as dead microbes (necromass), along with residues from plants and other organisms at different stages of decomposition, constitute a large fraction of that soil organic matter (SOM). The ability of microbes to modify and degrade SOM depends on physicochemical characteristics of the soil, affecting SOM stability and persistence. While the contributions of microbes to the decomposition and loss of SOM have been intensively studied, their role in maintaining the terrestrial SOM is poorly understood. Specifically, how fungi, bacteria, and archaea participate in the production of SOM, the interaction between SOM and minerals, and the formation of soil aggregates remains a significant gap in our understanding of the terrestrial nutrient cycle. The chemical composition of SOM is in large measure determined by soil bacterial metabolism, which is impacted by changes in rainfall patterns. This research will conduct field and laboratory experiments and computational modeling to understand the role of microbial communities in stabilizing SOM under different water availability conditions in tropical soils. The results of this project will increase our understanding of the effects that microbes have on the global geochemical and nutrient cycles, addressing DOE’s mission in energy and the environment.

This research was selected for funding by the Office of Biological and Environmental Research.
Department of Energy Office of Science FY2017 Early Career Research Program Abstracts,  Last Updated August 9, 2017
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Dr. Aydın Buluç, Computational Research Scientist
Complex Systems Group, Computational Research Division, Computing Sciences Directorate

EnergyEfficient Parallel Graph and Data Mining Algorithms

Data are fundamental sources of insight for experimental and computational sciences. The Department of Energy (DOE) acknowledges the challenges posed by fast‐growing scientific data sets and more complex data. The graph abstraction provides a natural way to represent relationships among complex fast‐growing scientific data sets. On future exascale systems, power consumption is of primary concern yet existing graph algorithms consume too much energy per useful operation due to their high communication costs, lack of locality, and inability to exploit hierarchy. This project explores methods to increase the energy efficiency of parallel graph algorithms and data mining tasks. A new family of algorithms will be developed to drastically reduce the energy footprint and running time of the graph and sparse matrix computations that form the basis of various data mining techniques. This project will also exploit the well‐known duality between graph and sparse matrices to develop communication ‐ avoiding graph algorithms that consume significantly less power. This project is relevant to DOE mission‐ critical science including bioinformatics and genomics with particular emphasis on plant genomics that can result in better biofuels through efficient genetic mapping, climate science where recent graph‐ based methods show increased accuracy in hurricane predictions, and combustion science where graph search techniques are used to analyze extreme‐scale simulation data.

This research was selected for funding by the Office of Advanced Scientific Computing Research. Department of Energy Office of Science FY2013 Early Career Research Program Abstracts, Last Updated May 7, 2013
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Hank Childs2Dr. Hank Childs, Computer Systems Engineer
Visualization Group, Computer & Data Sciences Dept.
Computational Research Division, Computing Sciences Directorate

Data Exploration at the Exascale

This project explores important challenges related to preserving the ability of scientists to conduct exploratory analysis of data resulting from scientific simulations at the exascale. Because of severe constraints on the amount of data that can be saved from exascale supercomputers, it will be necessary to perform most of the data analysis during the run of a simulation and to sharply reduce the volume of the data that are stored, perhaps reducing the integrity of the data that are available for exploratory analysis after the simulation ends. Empirical methods will be used to characterize various approaches to data reduction in terms of data integrity, providing guidelines for scientists. This project will also research ways to visually represent loss of data integrity and resulting uncertainty.

This research was selected for funding by the Office of Advanced Scientific Computing Research.
Department of Energy Office of Science FY2012 Early Career Research Program
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Ciston

Dr. Jim Ciston, Staff Scientist
National Center for Electron Microscopy, Molecular Foundry Materials Science Division Energy Sciences Area

MAPSTER Microscopy:  Multimodal Acquisition of Properties and Structure with Transmission Electron Reciprocal-space Microscopy

This project will develop a new experimental capability called Multimodal Acquisition of Properties and Structure with Transmission Electron Reciprocal-space (MAPSTER) Microscopy to simultaneously map multiple material properties at the atomic scale using a new generation of high-speed detectors.  MAPSTER Microscopy supersedes the conventional “image of atoms” approach of electron microscopy in favor of massive data analytics where one can effectively perform many virtual experiments from a single multidimensional dataset.  Key algorithm and instrument developments will also turn this complex methodology into a user-accessible capability for the Molecular Foundry that directly outputs materials property maps at the nanoscale without burying scientists under hard drives full of data.  Complex metal oxides offer an extensive array of applications in data storage, energy generation, microscopic motors, and power transmission enabled by strong couplings between properties such as strain, polarization, local, distortion and electromagnetic fields.  These coordinated features can be probed simultaneously in the MAPSTER paradigm to directly link the atomic structure, mesoscale properties, and overall performance of these materials.  MAPSTER Microscopy will also enable mapping of structural domains in soft materials and high-throughput characterization of combinatorial nanoscale syntheses, supporting unique strengths of the Molecular Foundry.  MAPSTER Microscopy is transformational in its ability to extract multiple simultaneous properties from a single dataset at the atomic scale to directly address the Department of Energy Office of Basic Energy Sciences Grand Challenge:  “How do remarkable properties of matter emerge from complex correlations of the atomic or electronic constituents and how can we control these properties?”

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2016 Early Career Research Program Abstracts,  Last Updated May 3, 2016
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Qiang Du, Research Scientist/Engineer
Engineering Division

Scalable Control of Multidimensional Coherent Pulse Addition for High Average Power Ultrafast Lasers

High average power (kilowatt range) ultrafast lasers are essential tools that support fundamental science and applications that include, for example, laser‐driven plasma wakefield acceleration toward a future high energy collider; high harmonic generation sources for attosecond science; high repetition rate pump‐probe experiments at modern X‐ray Free Electron Laser facilities and synchrotron light sources; medical proton accelerators and ion beam generation; and electromagnetic radiation ranging from terahertz radiation to gamma rays. One promising path for creating such lasers that also meets stringent requirements for ultrashort pulses and high repetition rate involves combining many low energy parallel pulses coherently in the dimensions of time, space and wavelength into a single, high‐energy pulse. Turning that concept into working lasers involves sophisticated, real‐time control systems that depend on models that incorporate the physics of the relevant processes. This research addresses the control needs associated with such novel laser architectures, leveraging the world‐renowned Berkeley Lab engineering expertise on high precision digital radio frequency feedback control systems and femtosecond optical synchronization. The objectives of this research are to design, build and demonstrate a scalable distributed digital stabilization control system for robust multidimensional coherent combining of ultrafast fiber lasers and to make the control system available as a general toolbox for ultrafast optics control.

This research was selected for funding by the Office of High Energy Physics.
Department of Energy Office of Science FY2017 Early Career Research Program Abstracts,  Last Updated August 9, 2017
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Dr. Daniele Filippetto, Research Scientist
Center for Beam Physics, Accelerator and Fusion Research Division
Physical Sciences Directorate

High Repetition Rate UltraFast Electron Diffraction Development

Combined information on structure and dynamics of atoms and molecules in matter is an essential requisite for understanding the laws of nature to the level that would enable control and mimicking. Natural time scales of structural changes expand well below the picosecond with characteristic lengths of the order of Angstroms, calling for instruments with unprecedented resolution in the four dimensions. This research project aims at the development of an innovative tool for ultra‐fast science that will provide access to four‐dimensional visualization of atomic and molecular dynamics. A high‐brightness, high‐repetition rate electron source will be used to produce relativistic femtosecond pulses with high peak and average flux. An electron diffraction beamline will deliver electron pulses to the sample for pump‐probe experiments at high repetition rate (up to MHz). Ultra‐short pulses will provide direct access to femtosecond dynamics, and the high electron flux will enhance the spatial accuracy, enabling dynamical studies of complex molecules in gas and liquid phase. The instrument will combine high accelerating fields, relativistic energies, and high repetition rate to tackle most of the issues limiting the resolution of ultra‐short electron probes such as pump‐probe velocity mismatch, time and pointing jitters, and low signal‐to‐noise ratio. The blending of time resolution and high dose rate at the sample will have an enormous impact on many different fields of science, unveiling the connections between the structure and the function of biological systems, enhancing our understanding of chemical and biochemical reactions, and following transformation pathways that could ultimately lead us to more efficient energy storage and clean energy production.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2014 Early Career Research Program Abstracts, Last Updated June 9, 2014

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Gates_photoDr. Jacklyn M. Gates, Chemist Staff Scientist
Heavy Element Nuclear and Radiochemistry Group Nuclear Science Division, Physical Sciences Directorate

Mass Measurements and Decay Spectroscopy of the Heaviest Elements

What is the heaviest nucleus that can exist?  Is there an island of stability with ‘long-lived’ superheavy (SHE) elements beyond uranium?  These questions have been at the center of nuclear physics for nearly half a century.  They remain some of the most fascinating and elusive open problems in nuclear physics and ones that test our fundamental understanding of nuclei.  Over the past 15 years, six new elements with proton numbers Z=113-118 have been discovered, and much progress has been make towards determining whether an island of stability exists for superheavy nuclei beyond uranium (92 protons).  Most strikingly, these new elements can currently be produced at the rate of atoms-per-week (Z=112-113, 116-118) or even atoms-per-day (Z=114, 115).  However, very little is known about these nuclei other than their average lifetimes and that they mainly decay through the emission of α‐ particles or spontaneous fission.  Even the atomic numbers and mass assignments of SHEs remain unconfirmed.  The goals of this project are to initiate a new program of experiments aimed at determining the masses and atomic numbers of SHE and then to delve further into understanding the nuclear properties of these superheavy nuclei by obtaining detailed information on their nuclear structure.

This research was selected for funding by the Office of Nuclear Physics.
Department of Energy Office of Science FY2016 Early Career Research Program Abstracts, Last Updated May 3, 2016
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Oliver Gessner2

Dr. Oliver Gessner, Senior Scientist
Ultrafast X‐ray Science Laboratory Chemical Sciences Division
Energy and Environmental Sciences Directorate

Ultrafast Xray Studies of Intramolecular and Interfacial Charge Migration

Chemically engineered devices play an increasingly important role in the development of sustainable energy production and storage solutions. Molecular assemblies can harvest sunlight and use the absorbed energy to produce electricity or to catalyze chemical reactions. This project addresses the need for an atomic‐level understanding of light‐induced charge generation and migration in molecular networks, in polymer blends, and at organic‐inorganic interfaces. Understanding these processes is a prerequisite to exploit the potential of molecular‐electronics‐based energy solutions. Experimental techniques using intense, ultrashort x‐ray pulses will monitor the light‐induced creation and transport of charges in complex molecular systems in real time and from the perspective of specific atomic sites. The objective is to provide a predictive understanding of the most fundamental working principles and bottlenecks of molecular electronic function.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2012 Early Career Research Program

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Daniel Haxton2Dr. Daniel J. Haxton, Staff Scientist
Atomic, Molecular, and Optical Theory Group
Chemical Sciences Division

The Multiconfiguration TimeDependent Hartree Fock (MCTDHF) Method for Interactions of Molecules with Strong Ultrafast HighEnergy Laser Pulses

Recent advances in laser technology have enabled an entirely new class of experiments involving ultrafast laser pulses. These pulses can be used to excite, probe, and ultimately control atoms and molecules on the time scale of electronic motion. Theoretical modeling is crucial for designing such experiments and explaining the results. However, it is difficult to calculate what happens to a molecule exposed to intense, short laser pulses and there are no established methods to do so, even with a supercomputer. Recently the Multiconfiguration Time‐Dependent Hartree‐Fock (MCTDHF) method has been shown to be viable for this purpose. The goals of this research problem are to further develop and apply the MCTDHF method to small systems (atoms and diatomic molecules) that are under investigation in current experiments. Additional capabilities will be implemented to apply the method to studies of the light‐induced dynamics of larger, polyatomic molecules.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2013 Early Career Research Program Abstracts, Last Updated May 7, 2013

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Alexander Hexemer2Dr. Alexander Hexemer, Staff Scientist
Experimental Systems Group
Advanced Light Source

Light Sources are Basic High Performance Toolkit for Photon Science

Energy Science facilities that serve thousands of researchers per year. These facilities are currently generating scientific data faster than can be analyzed using the computational methods of the past, so that scientific discovery is limited by the inability to rapidly analyze large data sets. The high performance toolkit will accelerate the rate of scientific discovery by enhancing the rate at which data can be analyzed. The main focus will be to develop and expand tools for analyzing large volumes of light source data. All tools in the toolkit will be optimized for parallelization on multiple central processing units (CPU), graphical processor units (GPU), and hybrid CPU/GPU multicore architectures. This will decrease analysis times by several orders of magnitude while simultaneously permitting larger data sets to be processed. An easy‐to‐use graphical user interface will be developed for the toolkit that can be easily accessed by a broad scientific audience.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2013 Early Career Research Program Abstracts, Last Updated May 7, 2013

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Dr. Anubhav Jain, Research Scientist/Chemist
Electrochemical Technologies Group, Energy Storage and Distributed Resources Division, Energy Technologies Area Directorate

Unraveling Principles for Targeted Band Structure Design Using High-Throughput Computation with Application to Thermoelectrics Materials Discovery

Many technological applications-including thermoelectrics, photovoltaics, solid state lighting, and transparent conductors-would attain significantly higher performance and lower cost if one could design materials that exhibit optimal electronic properties. For example, thermoelectric devices can convert waste heat from industry and automotive exhaust into usable energy but have traditionally been limited by low efficiency. This project will develop theoretical approaches based on density functional theory calculations to screen for high figure-of-merit thermoelectric materials on a large scale and in a multifaceted way. For the first time, band structure and electronic transport data on hundreds of thousands of potential new thermoelectric materials will be generated. This large dataset will be used to reverse-engineer the factors that produce good performance. Novel methods to encode chemical, structural, and electronic properties as meaningful structured data will feed into powerful machine-learning methods that uncover hidden structure-property relationships, and specific features in the band structure will be connected to details of atomic orbital interactions in the presence of secondary environments. In parallel, joint computational-experimental work will establish a framework for synthesis and optimization, resulting in lab-scale demonstration of a high figure-of-merit thermoelectric candidate. This data-driven paradigm of materials discovery will establish new strategies that make possible the design of materials possessing atypical band structure features (e.g., compounds possessing high mobility and high valley degeneracy) that are very difficult to predict or control by other methods. These principles would serve as a foundational capability that could in the future be applied towards the design of several types of semiconductor devices.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2015 Early Career Research Program Abstracts, Last Updated June 1, 2015
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Dr. Mariam Kiran, Research Scientist/Network Engineer
Scientific Networking Division

Large‐scale Deep Learning for Intelligent Networks

This research project is focused on enabling the design of intelligent networks that allow improved response, utilization, and reliability for exascale scientific workflows. The research pursues building robust networks through the use of machine‐learning‐based approaches, cloud computing, and software‐defined networks (SDN). For example, deep learning algorithms have recently been used to process real‐time events and prevent accidents involving autonomous cars in highway traffic. Analogously, the proposed research couples deep learning methods with SDN for predicting real‐time network behavior and avoiding data traffic congestion or degraded network performance. Distributed processing models such as cloud computing will be used to reduce learning time and improve real‐time network reactions. As data demands from scientific communities rapidly increase, the proposed research is timely for ensuring the development of reliable and robust networks with guaranteed high‐ throughput data transfer and uninterrupted performance.

This research was selected for funding by the Office of Advanced Scientific Computing Research.
Department of Energy Office of Science FY2017 Early Career Research Program Abstracts,  Last Updated August 9, 2017
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Dr. Charles D. Koven, Research Scientist
Climate & Ecosystem Science Division

Vegetation Dynamical Responses to Multivariate Extremes in the Western US

The Western US is experiencing an increase in a particular multivariate extreme: high temperatures and reduced precipitation, which together combine to create hot droughts.  At the same time, forests are dying throughout the region, and their elevated mortality is likely driven by these increasing extremes.  This mortality will continue to drive changes to the composition of the Western US forests and others throughout the northern hemisphere. Because forest compositional changes may feed back to changes in the Earth system, both via biogeochemical and biophysical feedbacks, it is critical to include these processes within Earth system models (ESMs). Such dynamics are currently not permitted in most ESMs, including DOE’s Energy Exascale Earth System Model (E3SM), which do not have active vegetation dynamics. The advent of new tools—such as the Functionally Assembled Terrestrial Ecosystem Simulator (FATES)—allows us to mechanistically represent both the individual‐ level physiological responses to drought as well as the ecological community assembly that governs long‐term vegetation dynamics.    Applying these tools to understand and predict feedbacks requires detailed testing against observations that span both physiological and vegetation dynamical processes. The overarching goal of this effort is to understand how long‐term vegetation‐dynamical processes interact with droughts in the Western US by using the recent California drought as a test case for examining multivariate droughts and by exploring how these dynamics are projected to occur at longer timescales and larger spatial scales in the future.  Several sets of observations suggest that the forest structure in California is undergoing rapid change and make it an ideal test case for mortality‐driven vegetation dynamics: the sizes, trait composition, and number of trees have shifted over the 20th century; tree mortality rates are increasing rapidly over recent decades; and the recent drought shows a particularly localized pattern of extremely high mortality that is suggestive of a biome shift.    These observations will allow benchmarks of transient vegetation dynamics, which can be used to test dynamic vegetation models.  We will use these events, as well as physiological measurements from a network of eddy‐flux towers across an elevation transect in California’s Sierra Nevada as well as airborne remote sensing data as tests of FATES, a modular, demographic, dynamic vegetation model for use in the E3SM model.  Once tested for these ecosystems, we will then use FATES within the coupled land‐atmosphere system to explore the role of vegetation dynamics in modulating land‐atmosphere feedbacks on slow timescales.  We will seek to understand the role of extremes versus mean‐state changes in governing the rate of vegetation dynamical changes under changing climate and the roles of vegetation dynamics in driving feedbacks to both the mean state and extremes of the atmospheric state.

This research was selected for funding by the Office of Biological and Environmental Research.
Department of Energy Office of Science FY2017 Early Career Research Program Abstracts,  Last Updated August 9, 2017
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Dominique Loque2

Dr. Dominique Loque, Biological Engineer, Staff Scientist
Director of the Cell Wall Engineering Group, Joint BioEnergy Institute
Physical Biosciences Division, Biosciences Directorate

Developing Synthetic Biology Tools to Engineer Plant Root System and Improve Biomass Yield and Carbon Sequestration

Dedicated crops for bioenergy production must be grown in marginal environments to avoid competition with food crops that are cultivated in high‐quality arable land. However, nutrient and water availability is very low in these marginal environments. Therefore, energy crops must be engineered to improve their ability to extract those vital elements from poor soils so they can reach their full yield potential without the cost and environmental impact of chemical fertilization. The root system not only anchors a plant to the ground but is responsible for acquiring essential mineral nutrients and water and for maintaining interactions with the soil environment, all critical for plant growth. In spite of their importance for biomass accumulation, plant roots are relatively understudied and few engineering tools area available to better understand and improve root function. This project will address this need by developing “universal” root expression tools that are functional across a broad range of plant species. These tools will be used to engineer metabolic pathways that will be designed to optimize nutrient acquisition by energy crops such as switchgrass and Camelina. This research will deliver a diversity of building blocks for plant root engineering that will be instrumental in advancing DOE goals for sustainable production of bioenergy.

This research was selected for funding by the Office of Biological & Environmental Research.Department of Energy Office of Science FY2013 Early Career Research Program
Abstracts, Last Updated May 7, 2013

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Delia Milliron2Dr. Delia Milliron, Staff Scientist
Facility Director, Inorganic Nanostructures Facility
The Molecular Foundry, Materials Sciences Division
Energy and Environmental Sciences

Inorganic Nanocomposite Electrodes for Electrochemical Energy Storage and Energy Conservation

This project aims to develop a combinatorial approach to solution‐processed inorganic nanocomposite materials as a new route to the complex physical properties required for efficient energy storage and conservation devices. The research will apply a new, general solution‐processing approach to fabricate well‐controlled, chemically and morphologically tunable inorganic nanocomposites for battery and electrochromic device electrodes. Modular combinations will be made of different nanoparticle compositions sizes, and of secondary phase materials (electronic insulators, semiconductors, and metals). From the ionic and electronic transport properties of the resulting composites, design rules will be derived to guide the development of highly efficient mixed ionic and electronic conductors. This nanocomposite platform will be further developed to resolve fundamental questions to guide the development of advanced battery and electrochromic device electrodes. Nanocomposite electronic materials will be then developed for applications in physics, chemistry and biology.

This research was selected for funding by the Office of Basic Energy Sciences (BES).
DOE Office of Science Early Career Research Program Awardee Abstracts Fiscal Year 2010

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ChadMitchell_150pxDr. Chad Mitchell, Research Scientist
Center for Beam Physics Accelerator Technology and Applied Physics Division

Compensation of Nonlinear Space Charge Effects for Intense Beams in Accelerator Lattices

Intense charged‐particle beams are used for applications in high‐energy physics, spallation neutron sources, and nuclear energy.  For example, the U.S. High Energy Physics Program is investing in world‐class experiments that use intense beams of protons in high‐energy accelerators to study the properties of the neutrino.  In intense beams, the repulsive force between particles (the space charge effect) can damage the beam’s quality, limiting the accelerator performance.  Highly original accelerator designs have been proposed to control the effects of space charge.  However, to predict how beams will behave in these new accelerators, one needs numerical models with extraordinarily high resolution.   This is needed to avoid numerical noise and to resolve low‐density regions of the beam.  This research will use high‐performance parallel codes that are uniquely capable of modeling intense beams at high resolution using several billion simulation particles.  These tools will be used to evaluate whether the proposed strategies for controlling space charge can provide the required beam quality and accelerator performance.  Alternative strategies for controlling space charge will also be explored.

This research was selected for funding by the Office of High Energy Physics.
Department of Energy Office of Science FY2016 Early Career Research Program Abstracts,  Last Updated May 3, 2016
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NorthenDr. Trent R. Northen, Chemist Staff Scientist/Engineer
Department of Bioenergy/GTL and Structural Biology
Life Sciences Division, Biosciences Area

Understanding Microbial Carbon Cycling in Soils Using Novel Metabolomics Approaches

To predict and mitigate the adverse effects of climate change, we urgently need to improve our understanding of carbon cycling in soils. Carbon is accumulated in soils as decayed plant matter and chemically transformed by the metabolism of microorganisms that live in the ground. The products (metabolites) of these transformations carried out by microbes make up a large fraction of the soil carbon. While very little is known about the metabolite composition of soils, much is known about the types of microorganisms found in soils. This is a result of significant efforts to study soil microbes using DNA sequencing technologies. Unfortunately, we lack vital data that will enable scientists to link this sequence information to the microbial metabolic transformations that govern carbon cycling in soils. This project will help bridge this gap by resolving the current ‘black box’ of soil metabolites and develop approaches to understand how specific microorganisms produce and transform the soil metabolite pools. This will be achieved by pioneering analytical technologies to identify and quantify soil metabolites. We will use this technology to characterize the cascades of microbial activities that follow wetting of dry soils to correlate soil metabolite composition and microorganisms’ activities. We will then develop detailed methods to determine the uptake and release of specific soil metabolites by key soil bacteria to make and test predictions of carbon cycling based on DNA sequence data. This program will provide an urgently needed complement to DNA sequencing that will enable the understanding and mathematical modeling of soil carbon cycling, ultimately improving our ability to predict and mitigate the effects of climate change.

This research was selected for funding by the Office of Biological & Environmental Research. Department of Energy Office of Science FY2014 Early Career Research Program
Abstracts, Last Updated June 9, 2014

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IanSharpPhotoDr. Ian D. Sharp, Staff Scientist
Chemical Sciences Division, Energy Sciences Directorate

Overcoming Charge Transport Limitations in Thin Film Semiconductor Photoelectrodes

The capture of solar energy and its direct conversion to chemical fuel in artificial photosystems provides a promising route to sustainably meet global energy demands and overcome the current reliance on fossil fuels. Development of practical systems for using sunlight to synthesize fuel requires light‐absorbing elements that are simultaneously efficient, durable, and inexpensive. Emerging thin film transition metal oxides, nitrides, and oxynitrides offer potential to meet these requirements. However, practical deviation of achieved efficiency from the theoretical limit is ubiquitous in these systems. Indeed, a significant challenge lies in reliably transporting charge through real semiconductors and across real interfaces to drive desired catalytic transformations while minimizing recombination loss and catastrophic corrosion side reactions. Dominant efficiency limiting processes in semiconductors are associated with disorder, common sources of which include: (i) point defects, which can contribute either beneficially or detrimentally to transport, (ii) polarons, in which self‐trapping of photogenerated charge induces lattice relaxation, resulting in photo‐induced disorder and low carrier mobilities, and (iii) interfaces, both internal at grain boundaries and external at phase boundaries, where translational symmetry is broken and complex physical and chemical interactions govern function. The objective of this research is to determine how the landscape of disorder impacts macroscopic transport properties by probing the structure of charge localization and analyzing its impact on the life cycles of photogenerated charge carriers. Knowledge gained from measurement will be used to develop strategies for promoting desired chemical transformations by overcoming intrinsic and extrinsic transport limitations. This will be accomplished by controlling defect incorporation and passivation, creating novel hierarchical structures for directing charge transport, and exploring infrared spectrum utilization to stimulate transport.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2016 Early Career Research Program Abstracts, Last Updated May 3, 2016
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george pau2Dr. George Shu Heng Pau, Research Scientist
Hydrogeology Department, Earth Sciences Division

A Multiscale ReducedOrder Method for Integrated Earth System Modeling

Earth system models are increasingly used as predictive tools for decision support and policy making to mitigate the effects of climate change. Considerable effort has been invested to improve the accuracy of these models by incorporating physical processes with vastly different spatial and temporal scales, leading to multiscale earth system models. For example, small‐scale cloud‐resolving models are embedded in coarse‐scale climate atmospheric models to improve the modeling of precipitation. However, these embedded multiscale models are typically very slow to calculate and evaluate, even with the use of supercomputers. This project will build a new kind of climate model, a so‐called “reduced‐order” model, made up of statistical approximations or “surrogates” for multi‐scale processes that can be solved much more quickly than a full climate model. The reduced‐order model will be constructed numerically using a combination of techniques from applied mathematics and computer science. New linking or “coupling” approaches that exploit the computational efficiency of reduced‐ order models will be developed to bridge component and sub‐component models of different scales. This project will also efficiently estimate the uncertainties and errors of the reduced‐order model, enabling objective quantification and adaptive improvement of the model fidelity. The efficiency gains from using a reduced‐order model will enable rigorous characterization of uncertainties in the predicted outcomes and improve confidence in the predictive capabilities of Earth system models. The example or test case chosen for this project is a “surrogate” Arctic permafrost model that will approximate the full‐ blown land model under development for the DoE sponsored Next Generation Ecosystem Experiment (NGEE).

This research was selected for funding by the Office of Biological & Environmental Research. Department of Energy Office of Science FY2013 Early Career Research Program
Abstracts, Last Updated May 7, 2013

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Dr. Neslihan Taş Baas, Research Scientist
Climate & Ecosystem Science Division

Awakening the Sleeping Giant: Multi‐omics Enabled Quantification of Microbial Controls on Biogeochemical Cycles in Permafrost Ecosystems

Large expanses of permanently frozen soils, called permafrost, are found in the Earth’s polar regions. Arctic soils store large amounts of biomass and water from warmer periods in the history of the Earth that became preserved in permafrost during cooling and glaciation events. Permafrost soils contain a broad diversity of cold‐adapted microbes, whose metabolic activity depends on environmental factors such as temperature changes that cause cycles of freezing and thawing in the soil. Microbial metabolism leads to decomposition of soil organic matter, substantially impacting the cycling of nutrients and significantly affecting the arctic landscape. However, the relationship between permafrost microbial properties and biogeochemical cycles is poorly understood. This project will use field experiments, laboratory manipulations, and multi‐omics approaches to examine how microbial processes, biogeochemical transformations, and hydrology interact during permafrost thaw in different sites in Alaska in order to determine how these factors drive biogeochemical cycles in different Arctic soils. This project will lead to an in‐depth understanding of the underlying microbial processes governing biogeochemical cycles in an environment relevant to DOE’s mission.

This research was selected for funding by the Office of Biological and Environmental Research.
Department of Energy Office of Science FY2017 Early Career Research Program Abstracts,  Last Updated August 9, 2017
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Susannah Tringe2Dr. Susannah Tringe, Career Scientist
Microbial Systems Group, Genomics Division
Joint Genome Institute, Biosciences Directorate

Microbial Communities in Biological Carbon Sequestration

Wetland ecosystems are known to cycle and potentially store massive amounts of carbon on an annual basis. Carbon dioxide captured from the atmosphere by plants moves below the water or soil surface through the action of roots or the death of biomass, where it is subject to the processing by complex communities of microorganisms. This can result in the degradation of organic carbon back to carbon dioxide or methane or to more stable forms that may be stored for long periods of time. Relatively little is known about the organisms performing these processes or what conditions influence the storage or release of carbon. The current research will use cutting‐edge genomic techniques to examine microbial community structure and functional properties in a restored wetland habitat in San Francisco bay, with an emphasis on characterizing processes that result in increased biosequestration of organic carbon over time. The study will leverage resources at the Department of Energy Joint Genome Institute to link activities of dominant environmental microbes to major carbon cycle processes to enhance our understanding of critical biogeochemical cycles and ecosystem sustainability.

This research was selected for funding by the Office of Biological and Environmental Research (BER).
DOE Office of Science Early Career Research Program Awardee Abstracts Fiscal Year 2011

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UshizimaDr. Dani Ushizima, Staff Scientist and Deputy Head
Data Analytics and Visualization Group, Computational Research Division, Advanced Scientific Computing Research Directorate

Scaling Analytics for Image-Based Experimental Data

Department of Energy (DOE) research across a myriad of science domains is increasingly reliant on image‐based data from experiments; this project is aimed at helping scientists uncover relevant but hidden information in digital images. The project will deliver a new modus operandi for analyzing imaging results of experiments conducted at Lawrence Berkeley National Laboratory and other DOE facilities, providing insight to guide and optimize experiments in collaboration with colleagues in Basic Energy Sciences and Advanced Scientific Computing Research (ASCR). To better exploit the scientific value of high resolution, multidimensional image datasets, this multi-disciplinary work is designed around a coordinated research effort connecting (1) state-of-the-art data analysis methods based on pattern recognition and machine learning; (2) emerging algorithms for dealing with massive data sets; and (3) advances in evolving computer architectures to process the torrent of data. The result will be a set of data science models and new software infrastructure that provide tools that work “on the factory floor” as well as workhorse techniques for processing experimental data at ASCR supercomputing centers. These advances will accelerate the analysis of image-based recordings, scaling scientific procedures by reducing time between experiments, increasing efficiency, and opening more opportunities for more users of the imaging facilities.

This research was selected for funding by the Office of Advanced Scientific Computing Research.
Department of Energy Office of Science FY2015 Early Career Research Program Abstracts, Last Updated June 1, 2015
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JvanTilborg_149x180yDr. Jeroen van Tilborg, Research Scientist
Berkeley Lab Laser Accelerator (BELLA) Center Advanced Accelerator & Applied Physics Division

A Compact Laser-Plasma-Accelerator-Based FEL for Ultra-Fast Hyper-Spectral Experiments

This research aims to develop the technology that will lay the foundation for a new generation of light sources. Laser plasma accelerators (LPAs) have already enabled the availability of high‐quality GeV (gigaelectronvolt) electron beams at compact facilities. A compact, LPA‐driven free‐electron laser (FEL) will be developed, delivering high‐peak‐power coherent soft X‐ray pulses synchronized with ultra‐ short radiation from THz (terahertz) to gamma rays. Such a source would enable novel experiments in the biological, chemical, and physical sciences.   This light source benefits from the key advantages of LPAs, including (1) the hyper‐spectral nature of the source (electrons, X‐rays, gamma rays, THz radiation, laser), (2) ultra‐short durations (~10 femtosecond or fs), (3) intrinsic small timing jitter (few fs or less), (4) high peak‐current e‐beams (>1 kiloamp), and (5) a small facility footprint (single‐room scale). Several key technologies will be implemented such as the operation of stable high‐quality LPAs with advanced targets, transport of LPA electron beams with recently developed active plasma lenses, and electron beam manipulation with a chicane. The high‐intensity X‐rays will enable experiments based on X‐ray‐ pump/X‐ray‐probe and other hyper‐spectral non‐linear X‐ray configurations. Because of the compactness of this novel source (at a fraction of the cost of conventional FELs), small‐ to mid‐scale laboratories worldwide would be enabled to pursue non‐linear X‐ray science.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2016 Early Career Research Program Abstracts, Last Updated May 3, 2016
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Dr. Alexander Weber‐Bargioni
Imaging and Manipulation Facility, Molecular Foundry
Material Science Division

Visualizing and Controlling Energy Excitation and Transport in Mesoscale Organic and Inorganic Material Composites

The processes of creating energy from light in matter have been investigated since the advent of quantum mechanics. However, a lack of spatial resolution has limited any study of the propagation of excitons ‐ electron/hole pairs that enable energy transport through matter. The energy efficiency of future devices relies on the understanding of this transport of energy from its point of origin at the molecular level to mesoscopic, microscopic and macroscopic distances where it can be harnessed. The objective of this research is to visualize, understand and control the transport processes of excitons through novel nano building block composites with molecular precision. Unique, state‐of‐the‐art near‐ field optical microscopy and Localized Exciton Diffusion Microscopy were developed to map exciton transport at the native length scale through organic and inorganic semiconducting nano building block assemblies. Fundamental insight into energy propagation has profound implications for next generation light harvesting and emitting materials, artificial photosynthesis, and the creation of novel optoelectronic material functionalities.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2014 Early Career Research Program Abstracts, Last Updated June 9, 2014

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Dr. Kevin Wilson, Staff Scientist
Division Deputy for Science
Chemical Dynamics Beamline, Chemical Sciences Division
Energy and Environmental Sciences

Free Radical Reactions of Hydrocarbons at Aqueous Interfaces

Chemical reactions that occur at hydrocarbon/water and electrolyte interfaces govern a wide array of environmentally and technologically important processes, including electrochemistry, aerosol photo‐oxidation, cloud chemistry, corrosion, and heterogeneous catalysis. Hydrocarbon free radicals, formed at these interfaces, play important roles in the chemistry as initiators or propagators of surface reactions or as reactive intermediates. Two experimental techniques will be used in new ways to examine the surface chemistry of hydrocarbon free radicals at gas/liquid interfaces. The atomic and molecular changes at the surface of micron‐sized droplets will be measured by ambient pressure X‐ray photoelectron spectroscopy. A surface sensitive mass spectrometer will be used to make kinetic measurements of reaction rates and product distributions. The objective of this research is provide a molecular description of the reaction pathways that lead to either bulk solvation of an organic molecule or its removal from the interface through decomposition into gas phase products. These interfacial processes are important for understanding and eventually predicting the environmental fate of hydrocarbon byproducts of energy use and consumption.

This research was selected for funding by the Office of Basic Energy Sciences.
Department of Energy Office of Science FY2012 Early Career Research Program

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Feng Yuan2Dr. Feng Yuan, Physicist Division Fellow
Nuclear Theory Group, Nuclear Science Division

Theoretical Investigation of Nucleon Structure

One focus of fundamental research in sub‐atomic physics is the spin and gluonic structure of the nucleon. These studies are driving forces for experimental programs in these areas, and are key questions in current hadronic physics. This research will investigate nucleon structure, by developing the necessary theoretical framework and phenomenological techniques. The project will apply important aspects of perturbative Quantum Chromodynamics (QCD) theory, such as gauge invariance and QCD factorization, to extract the relevant nucleon structure from the various experiments. The studies will focus on important issues such as the difference and relevance of proton spin sum rules, and improving the description of transverse spin phenomena with the goal to extract information about the orbital angular momentum contribution to the nucleon spin.

This research was selected for funding by the Office of Nuclear Physics (NP).
DOE Office of Science Early Career Research Program Awardee Abstracts Fiscal Year 2010

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Haimei Zheng2Dr. Haimei Zheng, Staff Scientist
Materials Sciences Division

Real Time TEM Imaging of Materials Transformations in Liquid and Gas Environments

The objective of this project is to study the physical and chemical processes in materials with high spatial resolution using in situ liquid or gas environmental transmission electron microscopy (TEM). Understanding how materials grow and function at the nanometer or atomic scale in their working environments is essential to developing efficient and inexpensive energy conversion and storage materials and devices. With real‐time imaging in liquids or gases, this project will develop environmental cell TEM and result in better understandings of growth and chemical reactions of nanocrystals and mass transport induced structural changes in electrochemical processes important for energy applications.

This research was selected for funding by the Office of Basic Energy Sciences (BES).
DOE Office of Science Early Career Research Program Awardee Abstracts Fiscal Year 2011

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