APS March Meeting DCP Focus Sessions
05.1.1 Chemical Physics for New Energy
The rising worldwide demand for energy and the need for energy sources that reduce CO2 emissions require new approaches to energy technologies. These new approaches will include new energy sources (e.g., solar energy, advanced nuclear energy, fusion energy, and alternative feedstocks for fuels), more efficient ways to use energy (e.g., fuel cells and solid state lighting), and improved efficiency in energy storage (e.g., electrical and chemical energy storage). There are many common underlying scientific questions that need to be addressed to advance new energy technologies, such as:
- How can light fields be manipulated to promote desired conversions?
- How can light absorption be controlled to produce energy carriers and intermediates efficiently and selectively?
- What controls the ability of materials to store, transfer, and transport charged species such as electrons, holes and ions?
- How can energy be directed to control chemical transformations such as with catalysts?
- How do charge transfer and chemical transformation couple in photoelectrochemical generation and electrochemical storage of energy?
- What properties of materials determine their behavior under extreme conditions (high temperatures, pressures, and flux of high energy particles)?
- What is the role of condensed phase liquids, particularly aqueous liquids, in energy applications?
Chemical physics tools and approaches, which rely on model system studies of physical/chemical phenomena from the perspective of atomic/molecular and condensed matter physics, offer opportunities to develop a fundamental understanding of many of the scientific issues and answer key scientific questions important for advancing new energy technologies.
This symposium will highlight research advances that are essential to answer fundamental science questions underlying new energy technologies.
Bruce C. Garrett, Pacific Northwest National Laboratory
Anders Nilsson, SLAC National Accelerator Laboratory
Confirmed Invited Speakers:
- Charles Campbell, University of Washington
- Emily Carter, Princeton
- Russell Hemley, Carnegie Institution of Washington
- Gregory Kimmel, Pacific Northwest National Labs
- Nenad Markovic, Argonne National Labs
- Horia Metiu, UCSB
- Jens Norskov, Stanford
- Richard Osgood, Columbia
- Mark Ratner, Northwestern
- Eric Rohlfing, DOE
- Kevin Rosso, Pacific Northwest National Labs
- George Schatz, Northwestern
- Greg Voth, University of Chicago
- Peidong Yang, University of California, Berkeley
05.1.2 Density Functional Theory for Chemical Physics
Density Functional Theory, in both its ground-state and time-dependent (TD) flavors, is an exact reformulation of the non-relativistic quantum mechanics of many-body systems. Used in more than 10,000 papers per year, DFT provides an unprecedented balance of accuracy and efficiency for electronic structure calculations in molecules, clusters, and solids. DFT is often the only computationally feasible, quantum mechanical approach to some of the most interesting and topical problems in chemical physics today: from stacking interactions in DNA, to the design of solar cell candidates, to photodynamics and molecular transport.
There are however many problems for which DFT performs notoriously poorly. Several open questions that will be addressed are:
- Orbital-free DFT: A dream or a reliable reality?
- Weak molecular interactions: how reliable and universal are the functionals for hydrogen bonds? for van der Waal’s?
- Strongly-correlated systems: Can we dissociate H2 and H2+ correctly?
- Energy applications: What are the realistic prospects for accurate modeling of energy applications? What are the most crucial aspects of the approximate functionals for this purpose?
- Excitons: Can they be described in TDDFT?
- Potential-energy surfaces: How can we make potential energy surfaces globally accurate enough to be used confidently for phenomena such as photo-induced dynamics in biomolecules?
- Beyond Born-Oppenheimer: How should we correctly account for ionic motion coupled to electron dynamics?
- Strong-field physics: How useful is time-dependent DFT for attosecond control, multiple-ionization, charge-resonance enhanced ionization…?
This symposium will highlight recent advances in both theory development and applications.
Kieron Burke, University of California, Irvine
Neepa T. Maitra, Hunter Coll., City University of New York
Confirmed Invited Speakers:
- Valentino Cooper, Oak Ridge National Labs
- Hardy Gross, Max-Planck-Institut für Mikrostrukturphysik
- Erin Johnson, University of California, Merced
- Miguel Marques, Universite Lyon and CNRS
- Tom Miller, Caltech
- John Perdew, Tulane
- Angel Rubio, University of the Basque Country
- Charles Stafford, University of Arizona
- Carsten Ullrich, University of Missouri
- Troy van Voorhis, MIT
- Adam Wasserman, Purdue
- Weitao Yang, Duke
- Donald Truhlar, University of Minnesota
- Miles Stoudenmire, University of California, Irvine
05.1.3 Chemical Physics of the Environment
Chemical physics processes play important roles in many environmentally relevant processes including the sequestration, migration, transformation and removal of contaminants in soil, the atmosphere and ground water; water purification; green manufacturing; the migration and transformation of nanoparticles in the environment. For example, the chemical physics of transition metal oxides (and other oxides and minerals) impact contaminant migration in ground water, contaminant sequestration (including carbon storage), and the catalytic and photo-catalytic reduction of atmospheric contaminants. The production, transformation and radiation impacts of atmospheric aerosols (often involving many reactive chemicals) have important impacts on pollution and atmospheric radiation. Processes in fluids including water and scCO2 are also of wide importance. Focus topic sessions will include:
- Transition metal and other oxides - The chemical physics of transmission metal oxides and other oxides and minerals with relevance to contaminant oxidation/reduction and transport, emission sequestration (including CO2), and other environmentally important processes such as nucleation and growth, dissolution, catalysis and photocatalysis.
- Green processes - Chemical physics relevant to environmentally friendly processes (green processing, green solvents, catalysis for contaminant removal etc.)
- Atmospheric Aerosols - Understanding formation, transformation, and transport processes of atmospheric aerosols and their implications for radiation balance and other important environmental processes.
- Nanoparticles in the environment – Chemical physical processes related to transformations, migration and physicochemical properties of nanoparticles in the environment.
- Water (and other fluids) – Chemical physics of water which impacts contaminant transport, water purification, transport and reactions in nano-pores, multi-phase fluid flow, and a variety of processes relevant to clouds and aerosols.
- Sensors – Chemical physics of detection processes important for the development of highly sensitive environmental sensors
An objective of this symposium is to examine the current understanding (and limitations) of environmentally relevant processes and to point towards areas where additional theoretical and/or experimental advances and tools can enable scientific advances. Many environmental reactions couple processes across materials phase or size and presentations that deal with these added complexities are particularly encouraged.
Donald Baer, Pacific Northwest National Laboratory
J. Ilja Siepmann, University of Minnesota
Confirmed Invited Speakers:
- William Schneider, Notre Dame
- David Shuh, LBNL
- Edward Maginn, Notre Dame
- James Hutchinson, University of Oregon
- Hanna Vehkamaki, University of Helsinki
- Vicki Grassian, University of Iowa
- Michael Hochella, Virginia Tech
- John Weare, UCSD
- Heather Allen, Ohio St.
- Dermot Diamond, Dublin City University
- Omowunmi Sadik, SUNY Binghamton
05.1.4 Impact of Ultrafast Lasers in Chemical Physics: Advances in Nonlinear Spectroscopies, Light Sources and Applications
Ultrafast laser methods have led to an extraordinary number of new insights about molecules and materials through spectroscopic and dynamic characterizations. In part, these advances have occurred because the experimentally accessible time scales match those used in computational approaches. At the same time, advances in the theoretical framework describing and predicting new optical phenomena have encouraged forays into novel experiments. Fundamental to these successes are the efforts to produce light sources with high power and high stability at femtosecond and shorter time scales. Moreover, these light sources have encouraged the development of new optical technologies capable of producing ultrashort light pulses over a wide wavelength range from THz to hard X-rays, enabling a multitude of nonlinear and multidimensional spectroscopic techniques. This symposium will bring investigators attentive to development, application and theory of ultrashort laser spectroscopy together into a single symposium. Presentations will address issues such as:
- How has the development of new light sources facilitated new explorations in chemical physics?
- How do theoretical predictions in chemical physics lead to new experimental results?
- How does the demand for new spectroscopies drive the development of new ultrashort pulsed light sources tunable from the UV to IR?
- What new applications have grown out of the interaction of new light sources and new spectroscopies?
- What new short pulsed light sources exist and how can they be harnessed to increase our understanding of basic chemical physics phenomena?
- How can we manipulate light to attain new spectroscopic and dynamic techniques?
- How have researchers developed new spectroscopic techniques or extended existing techniques into different spectroscopic regimes?
- What is the future of multidimensional spectroscopies?
- Can we harness light to control physical and chemical processes?
This symposium will showcase new laser technologies, their applications and assorted theoretical framework highlighting revolutionary measurements of fundamental processes important in physics, chemistry, biology, materials science and beyond.
Amber Krummel, Colorado State University
Nancy Levinger, Colorado State University
Confirmed Invited Speakers:
- Amy Mullin, University of Maryland
- Thomas Elsaesser, Max-Born-Institut Berlin
- Greg Engel, University of Chicago
- Kelly Gaffney, Stanford
- Shaul Mukamel, UC Irvine
- Margaret Murnane, University of Colorado, Boulder
- Keith Nelson, MIT
- Jennifer Ogilvie, University of Michigan
- Gregory Scholes, University of Toronto
- Martin Zanni, University of Wisconsin, Madison
05.1.5 Chemical Physics of Clusters, Nanoparticles and Nanoscale Materials
New and surprising behaviors emerge when matter is divided into nanometer or sub-nanometer length scales. The finite size coupled with the large number of surface atoms, reduced coordination and low dimensionality render nano-structured materials properties that are different from the bulk. The stability, band gaps, and reactivity are all found to change with size, composition and the charged state, and clusters of non-magnetic solids can be magnetic. Most appealing are systems that display interesting behaviors, whose composition can be selectively chosen, and whose individual characteristics might be retained when assembled into an extended material. In this context, one promising concept is the possibility that nanoscale materials of desired properties can be formed via the technique of assembling clusters that have been designed to have specific properties, whereby the clusters serve as individual molecular building blocks. The session will highlight novel electronic, magnetic and chemical behaviors associated with clusters and nanostructures and how novel nano-materials with tunable characteristics may be synthesized by assembling size selected clusters/nanoparticles as building blocks.
Theoretical and experimental contributions will address the following areas:
- Synthesis and characterization of clusters and nanoparticles.
- Structure, stability and the electronic behavior of clusters and nanoparticles.
- Evolution of magnetic behavior with size and the magnetic behavior of molecular nanomagnets.
- Electronic Transport in molecular systems.
- Catalytic behavior and the developments of nano-catalysts.
- Assemblies of Clusters/nanoparticles.
Shiv Khanna, Virginia Commonwealth University
Gabor Somorjai, University of California, Berkeley
Confirmed Invited Speakers:
- Richard Van Duyne, Northwestern
- Mark Pederson, DOE
- Everett Carpenter, Virginia Commonwealth University
- Paul Alivisatos, University of California, Berkeley
- Francisco Zaera, University of California, Riverside
- Charles Lieber, Harvard
- Scott Anderson, University of Utah
- A. Welford Castleman, Penn St.
- Donald Tomalia, Central Michigan University
05.1.6 Earle K. Plyler Prize Session
Birgitta Whaley (Chair), University of California, Berkeley
Confirmed Invited Speakers:
- Andrei Tokmakoff (Award Winner), MIT
- Jim Skinner, University of Wisconsin, Madison
- David Jonas, University of Colorado, Boulder
More information about the DCP Focus Symposia »