Frontiers in Materials Science
Professor, Departments of Chemistry, Bioengineering,
and Chemical and Biomolecular Engineering,
Scientist, Lawrence Berkeley National Laboratory
"Advanced Potential Energy Surfaces for Condenced Phase Simulation"
Monday, January 26, 2015
ETB Columbia River Room – 10:00AM
Dr. Head-Gordon’s research program focuses on the interface of theoretical chemistry with biology and physics. In her talk, Dr. Head-Gordon will introduce new theoretical models and methods that include direct and mutual polarization based on the AMOEBA (atomic multipole optimized energetics for biomolecular applications) polarizable force field and a Poisson-Boltzmann semi-analytic method (PB-SAM). These models and their implementations on multicores are opening new abilities to allow larger scales of study for molecular simulation with more complex potential energy surfaces.
A professor at UC Berkeley and scientist at Lawrence Berkeley National Laboratory since 1992, Dr. Head-Gordon also serves as a faculty staff scientist at the California Institute for Quantitative Biosciences and at Clare Hall, Cambridge, United Kingdom. She has received the IBM Shared University Research (SUR) Award in 2001 and served as the Schlumberger Professor, Cambridge University, United Kingdom in 2005-2006. Dr. Head-Gordon was a panel member of the U.S. National Academies Study on potential impact of advances in high-end computing in science and engineering in 2006-2007 and of the National Institutes of Health Study Section on Modeling and Analysis of Biological Systems in 2007-2012. Her service on editorial advisory boards includes the Journal of Computational Chemistry (2004-present), the Journal of Physical Chemistry B (2009-2011), and the Society for Industrial and Applied Mathematics (SIAM) book series on Computational Science and Engineering (2004-2009). She was the editor for Biophysical Journal in 2003-2006.
Dr. Head-Gordon received a B.S. in Chemistry from Case Western Reserve University in 1983, and a Ph.D. in Theoretical Chemistry from Carnegie Mellon University in 1989. She was a postdoctoral member of the technical staff at AT&T Bell Laboratories from 1990-1992.
Jerry L. Atwood
Jerry L. Atwood
Curator's Professor & Chair of Chemistry
Senior Research Investigator
University of Missouri – Columbia
"How Solid is the Organic Solid State?"
Tuesday, March 25, 2014
EMSL Auditorium – 10:30AM
Over 1,000 papers have been published on p-tert-butylcalixarene. More than a decade ago, we discovered that this well-known macrocycle undergoes single-crystal-to-single-crystal phase transitions upon guest uptake and release. The calixarene does not possess pores or channels in the solid state. However, despite a lack of porosity of the material, guest transport through the solid occurs readily until a thermodynamically stable structure is achieved. To actively facilitate this dynamic process, the host molecules undergo significant positional and/or orientational rearrangement. This transformation of the host lattice is triggered by weak van der Waals interactions between the molecular components. For the material to maintain its macroscopic integrity, extensive cooperativity must exist between molecules throughout the crystal, such that rearrangement can occur in a well-orchestrated fashion. Implications of this discovery for gas separation and gas storage have been developed. Several new, non-porous organic solids have also been found to exhibit remarkable sorption behavior. This has led us to the so-called 'frustrated organic solids'. Now, we have discovered solid-state transformations that surmount seemingly enormous energy barriers, moving away from thermodynamic structures. In related work, gas-induced solid-state transformations of the well-known pharmaceuticals clarithromycin and lansoprazole have been discovered. For clarithromycin, gas pressure stimulus is capable of converting the kinetic solvate and guest-free crystal forms to the commercial thermodynamically stable polymorph with a huge saving in energy cost relative to industrially employed methods. The synthesis of the marketed form of lansoprazole involves a solvate that readily decomposes when stirred in water, filtered, and dried. Our gas pressure method readily circumvents such synthetic problems and transforms the sensitive solvate to the marketed drug substance with ease. Such expedient transformations hold great implications for the pharmaceutical industry in general when considering the ease of transformation and mild conditions employed. The discussion began with the question "How solid is the organic solid state?" and will end with the answer "In many instances, not very solid."
Prof. Michael E. McHenry
Prof. Michael E. McHenry
Materials Science and Engineering Department
Carnegie Mellon University
"Nanocomposite Magnets for Power Electronic Applications
Tuesday, May 21, 2013
This talk will focus on the framework for developing high frequency (f) magnetic materials for grid integration of renewable energy sources bridging the gap between materials development, component design, and system analysis. Examples from recent efforts to develop magnetic technology for lightweight, solid-state, medium voltage (>13 kV) energy conversion for MW-scale power applications will be illustrated. The potential for materials in other energy applications will also be discussed. The scientific framework for nanocomposite magnetic materials that make high frequency components possible will be presented in terms of the materials paradigm of synthesis, structure, properties, and performance. In particular, novel processing and the control of phase transformations and ultimately nanostructures has relied on the ability to probe structures on a nanoscale. Examples of nanostructural control of soft magnetic properties will be illustrated.
Prof. Yury Gogotsi
Distinguished University Professor and Trustee Chair
A.J. Drexel Nanotechnology Institute
Department of Materials Science and Engineering
"Carbon Nanomaterials for Capacitive Energy Storage"
Friday, April 6, 2012
This seminar will provide an overview of our research activities in the area of nanostructured carbon materials with focus on supercapacitors and other energy-related applications. Supercapacitors are devices that store electrical energy electrostatically and are used in applications where batteries cannot provide sufficient power or chargedischarge rates. Until now, their higher cost, compared to batteries with similar performance, has been limiting the use of supercapacitors in many household, automotive and other cost-sensitive applications. This presentation describes the material aspects of supercapacitor development, addresses unresolved issues and outlines future research
Dr. Paul R. C. Kent
Oak Ridge National Laboratory
Center for Nanophase Materials Sciences
Computer Science and Mathematics Division
"Towards ab initio models of the solid electrolyte interface and improved accuracy for energy related materials"
Tuesday, December 13, 2011
ETB Columbia River
Dr. Kent will discuss two distinct topics, the first relating to first principles modeling of electrolytes for lithium ion batteries, the second on quantum monte carlo methods, which offer significantly improved accuracy over the popular density functional approaches:
(1) The liquid electrolytes used in lithium ion batteries react on the battery electrodes, forming solid-electrolyte interphases (SEI). This results in capacity loss, an increase in cell resistance, and significantly alters the degradation mechanisms of the electrode materials. To help understand the SEI we have performed ab initio molecular-dynamics simulations of common carbonate electrolytes and lithium salts. We study the role of functionalization of graphiteanode edges on the reducibility of the electrolyte and the ease of Li-ion intercalation at the initial formation stages of the SEI. The molecular dynamics approach reveals, e.g., orientational ordering of the solvent molecules, and favored migration of inorganic (vs. organic) reductive components to the electrode.
(2) Despite recent improvements, practical density functional calculations lack accuracy when applied to many energy storage and catalytic materials. In the case of battery voltages, the challenge involves simultaneously obtaining accurate energies for an oxide and for a metal. Errors of 10% are common, suggesting also that diffusion barriers are suspect. Quantum Monte Carlo (QMC) is a method potentially offering much improved accuracy. However, QMC has only been broadly applied to molecules and select insulators. I will present very recent data for bulk aluminum and a variety of defects demonstrating excellent agreement with experiment, where such data is available. These developments, coupled with the availability of petascale computing, suggest QMC can serve as a benchmark for energy related materials.
Prof. Esther S. Takeuchi
SUNY Distinguished Professor
Chemical and Biological Engineering
Electrical Engineering Chemistry
University at Buffalo
"Bimetallic Cathode Materials for Lithium Based Batteries"
Thursday, June 9, 2011
EMSL Auditorium - 3:45PM
Batteries for implantable cardiac defibrillators (ICDs) are based on the Lithium/Silver vanadium oxide (SVO, Ag2V4O11) system. This system was first implanted in 1987 and over 20 years later remains the dominant system used in human implants. Hundreds of thousands of lives have been saved due to ICDs powered by Li/SVO batteries. A case study highlighting the rich chemistry and electrochemistry of the Li/SVO system providing battery characteristics favorable to the ICD application will be discussed including strategies critical to successful commercialization.
We are currently investigating next generation materials with a general composition of MM'POx for possible application in biomedical batteries. Specifically, the first material under study is Ag2VO2PO4. Changes in the composition and structure of Ag2VO2PO4 with reduction, especially the formation of silver nanoparticles, are detailed to rationalize a 15,000 fold increase in conductivity with initial discharge, which can be related to the favorable battery characteristics associated with Ag2VO2PO4 cathodes.
Prof. Jingyue (Jimmy) Liu
Director, Center for Nanoscience
Professor, Department of Physics & Astronomy
Professor, Department of Chemistry & Biochemistry
"Nanostructures for Catalysis and Energy Production"
Friday, May 13, 2011
EMSL Auditorium - 1:30PM
Energy is not only the driver for improving the quality of human life but also critical to our survival. To power the planet for a better future, it is imperative to develop new processes for effective use of energy and to develop sustainable and clean energy resources. Catalysis, the essential technology for accelerating desired chemical transformations, plays an important role to realizing environmentally friendly and economically feasible processes for producing energy carriers and for converting them into directly usable energy. Design and synthesis of controlled nanostructures can help us address some key issues encountered in understanding the fundamental processes and dynamics of catalyzed reactions. We have recently synthesized both nanostructured metal oxides and shape-controlled metal nanocrystals, and applied them to the systematic investigation of catalytic processes for steam reforming of alcohols and the oxidation of carbon monoxide on nanoscale facets. Aberration-corrected scanning transmission electron microscopy techniques have been used to elucidate the atomic structures of the active phases. The ability of sub-Ångström resolution imaging with in situ capabilities available in a modern aberration-corrected TEM/STEM provides us excellent opportunities to study the dynamic behavior of nanostructures and to understand their synthesis-structure-performance relationships. Recent progresses in synthesizing novel metal oxide nanostructures for energy harvest and storage will also be discussed.
Joseph T. Hupp
Department of Chemistry
"Functional Metal-Organic Framework Materials"
Wednesday, May 4, 2011
Permanently microporous and/or mesoporous metal-organic frameworks (MOFs) have commanded considerable recent attention. Among the reasons are the materials' high internal surface areas, uniform cavity and aperture size (for a given MOF material), and enormous potential compositional variety based on the chemistry of carbon.
Consisting of rigid or semi-rigid organic struts and metal-ion or metal-cluster nodes, MOFs are typically synthesized via solvothermal techniques. This presentation will touch upon very recent advances in MOF synthesis, advances in materials purification, and advances in materials activation. These advances, together with computational-modeling-assisted design, have enabled us to prepare a material (NU-100) displaying a molecule-accessible surface area of ca. 6,200 m2/g (> 1 square mile per pound). This value compares well with the molecule-accessible surface area promised by the single-crystal X-ray structure of NU-100. Together with another recently described framework material, MOF-210, this material exhibits the highest gravimetric surface area of any material synthesized to date.
Among other unusual properties, the high surface area of NU-100 engenders an extraordinarily high gravimetric capacity for uptake of molecular hydrogen at cryogenic temperatures: e.g. 77K and 70 bar, NU-100 displays a total capacity of 164 mg H2/1,000 mg MOF (= 14.3 wt. %) and an excess capacity (at 56 bar) of 99 mg H2/1,000 mg MOF (= 9.0 wt. %), the highest observed to date for a material storing molecular hydrogen. While these values are far above the targets proposed by the Dept. of Energy, they do not take into account the mass of additional systems components. Variable temperature measurements show that much less hydrogen is taken up at higher temperatures - a consequence of comparatively weak interactions between H2 and the framework material. Required going forward will be an approximate quadrupling of the strength of the interactions. Some approaches to this important problem will be discussed.
Finally, MOFs show promise for additional energy-related applications, including separations and multi-stage catalysis of chemical reactions. Highlights of some new developments in catalysis will be described, with particular emphasis on effective strategies for incorporating potentially highly potent active-sites into MOF environments.
Dr. Khalil Amine
Manager, Advanced Battery Technology Group
Chemical Sciences and Engineering Division
Argonne National Laboratory
Thursday, July 15, 2010
To meet the high-energy requirement that can enable the 40-miles electric drive P-HEVs, it is necessary to develop very high energy cathode or anode that offers 5,000 charge-depleting cycles, 15 years calendar life as well as excellent abuse tolerance. These challenging requirements make it difficult for conventional cathode materials to be adopted in P-HEVs. In this talk, we report on two very high energy cathodes based on layered lithium rich nickel manganese oxide and a gradient concentration nickel manganese layered oxide as potential cathode candidates for PHEV and EV applications. These materials exhibit over 200mAh/g capacity, outstanding stability with good cycle life and improved safety characteristics. We will also describe a new approach of using LTO anode that doesn't require an SEI combined with 5V- LiNi0.5Mn1.5O4 as a suitable system for 20 miles PHEV with very long life and outstanding safety.
Professor of Nanotechnology
Head, Theory of Condensed Matter
Director, Doctoral Training Centre on Theory and Simulation of Materials
Theory and simulation of materials: Recent developments in research and training at Imperial College | An overview of Imperial
Friday, February 19, 2010
Professor Sutton will describe modeling of electronic excitations during irradiation damage of metals. He will present simulations in which his team has treated electronic excitations quantum mechanically in simulations of up to 30,000 metallic atoms. Also, he will present work that reveals the crucial role of allowing the planar density of atoms at interfaces to be variable, by removing atoms. This work has overturned beliefs about interfaces in covalent and metallic systems, and it highlights a major challenge for simulations of interfaces in multi-component systems. He will also speak about the innovative Doctoral Training Centre for Theory and Simulation of Materials established at the Imperial College.
Jim De Yoreo
Deputy Director, Research, Molecular Foundry
Lawrence Berkeley National Laboratory
Unconventional pathways and molecular reorganization during protein self assembly and template-directed nucleation
Research Highlight: It Takes Some Chaos To Get Order
Friday, January 29, 2010
Jim De Yoreo joined the Molecular Foundry at Lawrence Berkeley National Laboratory as Deputy Director of Research in December of 2007. Previously, he was the Deputy Director of the Laboratory Science and Technology Office at Lawrence Livermore National Laboratory (LLNL). He received his Ph.D. in Experimental Physics from Cornell University in 1985. Following post-doctoral work at The University of Maine and Princeton University, he became a member of the LLNL technical staff in 1989.
His research has spanned a wide range of materials-related disciplines, including low temperature solid state physics, geophysics and geochemistry, laser materials, crystal growth, and biomolecular materials. His current research focus is on the physics of directed assembly at solid-liquid interfaces in biomineral and biomolecular systems.
Professor, Chemistry and Materials Science & Engineering
Director, Institute for Materials Research, SUNY at Binghamton
SUNY at Binghamton, Binghamton, NY
Present Status of Energy Storage for Portable and Stationary Application: Materials Limitations
Thursday, January 7, 2010
LSB Mt. St. Helens Room
Energy storage is the limiting technology for renewable energy, such as wind and solar, and particularly for the next generation of hybrid electric vehicles, the plug-in hybrid electric vehicle (PHEV). If long-lived, low cost and safe batteries or capacitors are to be developed, the materials limitations must be overcome. This presentation will discuss the present status of materials, both bulk and nano, for the next generation of batteries, with an emphasis on the anodes and cathodes for lithium-ion batteries.
Stan Whittingham is a professor of materials science and director of the Materials Science Program and Institute for Materials Research at the State University of New York at Binghamton. He received his BA and D Phil degrees in chemistry from Oxford University. In 1968, he joined the Materials Science Department at Stanford University as a postdoctoral research associate to study fast-ion transport in solids and in 1971 won the Young Author Award of the Electrochemical Society for his work on the solid electrolyte beta-alumina. In 1972, he joined Exxon Research and Engineering Company to initiate a program in alternative energy production and storage. He discovered there the role of intercalation in battery reactions, which resulted in the first commercial lithium rechargeable batteries. After 16 years in industry, he joined the Binghamton campus of the State University of New York as a professor of chemistry to initiate an academic program in materials chemistry. His recent work focuses on the synthesis and characterization of novel microporous and nano-oxides and phosphates for possible electrochemical and sensor applications. He was principal editor of the Journal Solid State Ionics for 20 years. He won the Battery Research Award of the Electrochemical Society in 2002, and was elected a Fellow of the Electrochemical Society in 2004. In addition he was awarded a JSPS Fellowship in the Physics Department of the University of Tokyo. In 2007, he co-chaired the battery section of the US DOE Workshop on Energy Storage, and presented its recommendations at the National Meetings of the American Chemical Society and the Materials Research Society as well as in the April 2008 issue of the Materials Research Society Bulletin.
Michael M. Thackeray
Michael M. Thackeray
Argonne Distinguished Fellow
Electrochemical Energy Storage Department
Argonne National Laboratory
Lithium-Ion Batteries - Challenges and Opportunities in an Evolving Lithium Economy
Friday, October 23, 2009
Rechargeable lithium-ion batteries have had a profound and revolutionary impact on the battery market since their launch in commercial products by Sony Corporation in 1991. The ability to tailor the cell voltage by varying the electrochemical potential of anode and cathode host structures to the uptake and release of lithium during charge and discharge makes lithium-ion battery technology extremely versatile in contrast to other technologies such as lead-acid, nickel-cadmium, nickel-metal hydride and the high-temperature sodium-sulfur and sodium-nickel chloride systems that operate essentially off fixed cell chemistries. It is not surprising, therefore, that lithium-ion batteries have become significant in powering both small and large, high energy and high power applications - from smart cards, through implantable medical devices, portable communication equipment, hybrid- and all-electric vehicles to stationary energy storage. In this presentation, an account of the progress made over the past 30 years in advancing and exploiting lithium battery science and technology from a research curiosity to commercial reality, and the challenges and opportunities that remain, will be given.
Professor Maria Skyllas-Kazacos
University of New South Wales,
School of Chemical Sciences and Engineering
Wednesday, May 26, 2009
The All-Vanadium Redox Battery (V-VRB) was pioneered at the University of New South Wales in the 1980's, and the technology has already been successfully implemented in renewable energy storage applications Japan, USA, and Australia. While the technology has been proven in systems up to 6MWh, its more widespread commercialization in large grid-connected applications has required further cost reduction to compete with fossil fuel power generation options. New materials, stack designs, and control systems are being developed to achieve the cost structure that will be needed in many of the larger-scale grid connected renewable energy storage applications that are emerging around the world. Significant improvements in membranes and electrode materials have been made by V-Fuel Pty Ltd, the new start-up company established to commercialize the University of New South Wales vanadium battery technology and these promise to achieve the necessary cost and performance figures required for large-scale commercialization of the VRB in large wind-farms and distributed power systems around the world.
Anil V. Virkar
Dr. Anil V. Virkar
Professor of Materials Science & Engineering
University of Utah
The Sodium-Sulfur Storage Battery:
History, current status, challenges and opportunities for R&D and commercialization
A Jolt of Energy Use
Thursday, April 9, 2009
ETB Columbia River Room
The sodium-sulfur (NaS) battery is a highly efficient, durable, energy storage battery for applications in load leveling in the utility industry and for renewable energy. It consists of a highly refractory solid electrolyte (sodium beta"-alumina solid electrolyte, BASE), liquid sodium as anode and liquid sulfur impregnated in graphite as cathode. Typical operating temperature of the NaS battery is ~300°C with an open circuit voltage of ~2.08 V. Systems by NGK/TEPCO as large as 8 MW with an 8 hour discharge (64 MWh) have been in operation for over 7 years. This is by far the most advanced electrochemical system based on a solid electrolyte. The seminar will first present a brief history of the NaS battery followed by its current status.
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN.
Monday, January 26, 2009
Ionic systems consisting of salts that are liquidus at ambient temperatures can act as solvents for a broad spectrum of chemical species. These ionic liquids are attracting increased attention worldwide. A very unique intrinsic property of these liquids is that they consist only of ions and that they can be made hydrophobic! The novel dual property of these ionic liquids makes them efficient solvents for both inorganic and organic species. The unique solvation environment of these ionic liquids provides new reaction media for controlling formation of polymeric materials and tailoring morphologies of advanced materials. Challenges and opportunities in this research area will be discussed.
Zhong Lin Wang
Zhong Lin (Z.L.) Wang
Prof. Zhong L. Wang's Nano Research Group
School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA.
Monday, January 26, 2009
Nanogenerators and Nanopiezotronics: Developing novel technologies for wireless nanodevices and nanosystems are of critical importance for sensing, medical science, defense technology and even personal electronics. It is highly desired for wireless devices and even required for implanted biomedical devices to be self-powered without using battery. Therefore, it is essential to explore innovative nanotechnologies for converting mechanical energy (such as body movement, muscle stretching), vibration energy (such as acoustic/ultrasonic wave), and hydraulic energy (such as body fluid and blood flow) into electric energy that will be used to power nanodevices without using battery. We have demonstrated an innovative approach for converting nano-scale mechanical energy into electric energy by piezoelectric zinc oxide nanowire (NW) arrays. The operation mechanism of the electric generator relies on the unique coupling of piezoelectric and semiconducting dual properties of ZnO as well as the elegant rectifying function of the Schottky barrier formed between the metal tip and the NW. Based on this mechanism, we have recently developed DC nanogenerator driven by ultrasonic wave in bio-fluid. We have also used textile fibers for energy harvesting. This presentation will introduce the fundamental principle of nanogenerator and its potential applications. Finally, a new field on nanopiezotronics is introduced, which uses piezoelectric-semiconducting coupled property for fabricating novel and unique electronic devices and components. More Information . . .
Professor in the Department of Chemistry, College of Letters & Science
Professor in the Materials Department, College of Engineering
University of California, Santa Barbara
Systems and Interfaces: Molecular Assembly and Function by Design
Monday, June 2, 2008
Wing Kam Liu
Walter P. Murphy Professor Chair of the ASME K&C Nanotechnology Council
Co-Director of the NSF Summer Institute on Nano Mechanics and Materials
Northwestern University, Department of Mechanical Engineering
Multiresolution Mechanics for Integrated Materials Design
Monday, May 19, 2008
Alex K-Y Jen
Director, Institute of Advanced Materials and Technology
Boeing-Johnson Chair Professor, MSE Professor, Department of Chemistry
Chair, Department of Materials Science and Engineering Roberts Hall
University of Washington
Molecular Self-Assembly and Interface Engineering for Multiple Scale Devices: From Molecular Electronics to Organic Electronics
Thursday, May 15, 2008
PSL London Room
BFGoodrich Endowed Professor in Materials Engineering
Materials Science and Engineering Program
Department of Mechanical Engineering
The University of Texas at Austin
Challenges and Opportunities of Lithium Ion Battery Technology
Friday, March 14, 2008
Nigel D. Browning
Department of Chemical Engineering and Materials Science,
University of California-Davis
Materials Science and Technology Division, Chemistry, Materials and Life Sciences Directorate, Lawrence Livermore National Laboratory
Pushing the Limits of Spatial, Spectroscopic and Temporal Resolution in (S)TEM
Tuesday, March 4, 2008