PHYS Symposia at the Fall 2015 ACS National
Meeting
in Boston, Massachusetts
Program Chair: Prof. Ned Sibert
The Physical Chemistry Division is pleased to sponsor the following symposia at the upcoming ACS National Meeting, August 16-20, in Boston.
ELECTRONIC STRUCTURE THEORY FOR LARGE SYSTEMS
The gradual increase in computing power alone (Moore's law) will be
insufficient, in our lifetimes, to defeat the highly non-linear scaling of
ab initio quantum chemistry. To extend such methods to hundreds or
thousands of atoms, innovative algorithms and novel implementations of
existing ones are required. This is true both at the level of the quantum
mechanics itself (seeking more efficient approximations to the electron
correlation problem) but also at the level of scalable-parallel
implementations of new and existing algorithms. This symposium will bring
together developers focused on extending quantum chemistry for application
to larger systems. Topics will include (1) scalable-
parallelimplementations of quantum-chemical methods; (2) fragment-based
approaches that are embarrassingly parallelizable for distributed
computing; (3) linear-scaling algorithmsand local correlation techniques;
and (4) condensed-phase ab initio molecular dynamics simulations.
John M. Herbert, The Ohio State University, herbert@chemistry.ohio-state.edu
Martin Head-Gordon, University of California-Berkeley,
mhg@cchem.berkeley.edu
MATERIALS FOR HEAT TO ENERGY CONVERSION
The symposium will highlight cutting-edge research in the discovery and
applications of innovative materials that lead to high conversion
efficiency for heat-to-energy conversion. The symposium is designed to
emphasize the multidisciplinary nature (chemistry, materials science,
physics, engineering) of the research needed to advance the
state-of-the-art technologies for energy conversion. A main focus will be
on recent material and technological innovations in the fields of
thermoelectrics, thermionics, and solar-thermal routes. Chemical, thermal,
electrical, and device properties of materials will be emphasized.
Theoretical studies of transport properties, band structure, and crystal
chemistry of materials, thermodynamic analysis, and energy transfer in
various processes will also be emphasized.
Ram Seshadri, UCSB, seshadri@mrl.ucsb.edu
Mercouri G. Kanatzidis, Northwestern University,
m-kanatzidis@northwestern.edu
CHEMICAL PROCESSES OF ATMOSPHERICALLY RELEVANT TRACE GASES, AEROSOLS AND CLOUDS
The atmosphere represents an environment full of complex chemical
interactions between gaseous species, aerosol particles and clouds. Aerosol
particles derived from primary anthropogenic or biogenic sources or
stemming from secondary processes are ubiquitous in the atmosphere.
Recently there have been major advances in our understanding of such
multiphase processes involving aerosols and clouds. However, more knowledge
is needed for a comprehensive understanding of the aerosol-cloud life cycle
such as quantification of the trace gases involved and the morphology and
phase state of aerosol particles with subsequent consequences for water
uptake, reactivity and optical particle properties, and cloud processing of
aerosol. The session will gather researchers from the field and laboratory,
aerosol scientists and atmospheric modelers with the goal of disentangling
the intertwined
chemical processes and identifying needed research in atmospheric
chemistry.
Shanhu Lee, Kent State University, slee19@kent.edu
Daniel A. Knopf, Stony Brook University, Daniel.Knopf@Stonybrook.edu
FROM DIRADICALS AND POLYRADICALS TO FUNCTIONALIZED MATERIALS: THEORY MEETS EXPERIMENT
Diradicals and polyradicals play an increasingly important role in
unconventional chemical reactions and for the design of advanced materials.
Highly topical and fascinating research fields range from engineering
graphene nanoflakes to organic superconductors, high-spin polyradicals,
molecular magnets, photo-induced switches, chemical sensors and bio-organic
reactions with promising applications in the material sciences. The
accurate characterization of the chemical reactivity and the control of the
molecular properties of these systems are crucial for the improvement of
current technologies and for the development of new lead applications. The
symposium aims at providing an overview of the state-of-the-art both in
theoretical and experimental investigations in the mentioned fields and
offering a discussion forum to advance the multidisciplinary research and
to foster new ideas.
Hans Lischka, Texas Tech University, Hans.Lischka@ttu.edu
Carol Parish, University of Richmond, cparish@richmond.edu
Miklos Kertesz, Georgetown University, kertesz@georgetown.edu
HYDROPHOBICITY, ION SOLVATION, AND INTERFACES: THEORY, SIMULATIONS, AND EXPERIMENTS
Water is, perhaps, the most important material in the world - fascinating
even in its pure state for the range of anomalous properties it displays.
There has been an increasing realization that understanding the behavior of
water near solutes, ranging from small hydrophobic and ionic solutes to
biomolecules and interfaces holds the key to understanding water-mediated
interactions, recognition, and self- assembly. Impressive advances have
been made over the past few years using theory, simulations, and
experiments toward understanding of hydrophobicity, ion hydration and
interactions, as well as interactions and assembly at interfaces. These
advances are at the core of the physical chemistry of aqueous solutions and
lie at the interface of chemistry, biology, chemical engineering, and
materials
science.
Shekhar Garde, Rensselaer Polytechnic Institute,
gardes@rpi.edu
Dor Ben-Amotz, Purdue University, bendor@purdue.edu
MOLECULAR BIOPHYSICS: REVEALING THE INTERPLAY BETWEEN DIFFERENT FORCES AND EFFECTS IN BIOCHEMICAL PROCESSES
Many biochemical processes are governed by the precise balance of various
forces and effects, with electrostatics frequently paying significant role.
These processes include protein, membrane, RNA and DNA folding, stability,
and interactions, and associated proton and electron transport. They occur
in water, which further complicates theoretical and experimental
investigations. In some cases the water phase can be treated as a
homogeneous a medium, while in others the individual water molecules must
be considered. The goal of this symposium is to bring together
computational and experimental researchers with common interests in
Molecular Biophysics, particularly those whose investigations focus on
revealing the role of the water phase in biological reactions. A symposium
with researchers utilizing and developing different experimental and
computational methods certainly helps reveal the
strengths and weaknesses of these approaches and will lead to further
improvements.
Emil Alexov, Clemson University, ealexov@clemson.edu
Ray Luo, University of California at Irvine, ray.luo@uci.edu
STRUCTURE AND DYNAMICS IN COMPLEX CHEMICAL SYSTEMS: GAINING NEW INSIGHTS THROUGH RECENT ADVANCES IN TIME-RESOLVED SPECTROSCOPIES
The intricacy of most chemical, biochemical, and material processes and
their applications are underscored by the complex nature of the
environments in which they occur. Substantial challenges for building a
global understanding of a heterogeneous system include (1) identifying
unique signatures associated with specific structural motifs within the
heterogeneous distribution, and (2) resolving the significance of each of
multiple time scales involved in both small- and large-scale nuclear
reorganization. This symposium focuses on the progress in our understanding
of dynamics in complex systems driven by recent innovations in
time-resolved spectroscopies and theoretical developments. Such advancement
is critical for driving discovery at the molecular level facilitating new
applications. Broad areas of interest include: Structural relaxation and
the impact of structure on dynamics in liquids,
interfaces, biochemical systems, materials, and other heterogeneous
environments.
Art Bragg, Johns Hopkins University, artbragg@jhu.edu
Amber Krummel, Colorado State University, amber.krummel@colostate.edu
Poul B. Petersen, Cornell University, pbp33@cornell.edu
THE PHYSICAL CHEMISTRY OF CLUSTERS AND NANOPARTICLES
This symposium will provide an overview of ongoing developments in the
synthesis, controlled deposition, characterization, and application of
size-selected clusters and nanoparticles. These materials exhibit
structural, reactive, optical, and magnetic properties that may vary
substantially with size, composition, surface coverage, and interaction
with an underlying support. We will discuss cutting- edge experimental
techniques for preparing and characterizing size-selected clusters and
nanoparticles as well as state-of-the-art theoretical methods for
calculating the geometric structure and electronic properties of these
well-defined species. The objective is to explore structure-function
relationships that may be applied to direct the design of cluster-based
materials with tailored properties for a variety of applications including
catalysis, energy storage, and nanoelectronics. We aim to promote
discussion between researchers working in several areas pertaining to
clusters and nanoparticles to achieve a holistic understanding of these
novel materials.
Grant E. Johnson, Pacific Northwest National Laboratory,
grant.johnson@pnnl.gov
De-en Jiang, University of California Riverside,
de-en.jiang@ucr.edu
PROTEIN-NANOMATERIAL INTERFACES AND PROTEIN CORONAS: PHYSICAL PROPERTIES, BIOCOMPATIBILITY, AND BIOLOGICAL IMPACT
The synergistic combination of nanotechnology and biology has resulted in
numerous innovative approaches for therapy and biology. One of the biggest
issues for effective use of nanoparticles in biology is the interface
between the nanomaterial and its biological environment. When nanoparticles
are introduced to biological fluids, the proteins and other species present
non-specifically adsorb to their surfaces, forming a "protein corona." The
corona can block the surface of the nanoparticle, cause undesired side
effects in targeting, biocompatibility, biodistribution, and other
biological consequences. Probing the nanomaterial-protein interface poses
unique challenges, as interactions are weak and constantly evolving. This
symposium will focus on the interface of nanomaterials with biomolecules,
cells, biological fluids, properties of protein coronas, protein- and
DNA-nanoparticle interactions, as well as the impact of the
nanomaterial-biological interface on biocompatibility, biodistribution, in
vitro and in
vivo toxicity.
Kimberly Hamad-Schifferli, MIT, schiffer@mit.edu
Clemens Burda, Case Western Reserve University,
cxb77@case.edu
Wolfgang Parak, Univ. Marburg, Germany, and CIC Biomagune, Spain,
wolfgang.parak@physik.uni- marburg.de
BRINGING ASTROCHEMICALS BACK TO EARTH: FORMATION MECHANISMS, STABILITY, AND SPECTROSCOPIC SIGNATURES
Our knowledge of chemistry is largely limited to those reactions that take
place under standard terrestrial surroundings with little variation beyond
Earth's ambient conditions. However, this is but a fraction of all possible
chemical environments. By exploring the innumerable physical settings
observable in the universe, it is possible to examine how chemistry can
take place in seemingly bizarre and alien environments. It is within these
challenging environs that new science is pioneered. This science does not
have to remain in space but can be applied to develop new chemical
understanding here on Earth. This symposium focuses on how non-terrestrial
conditions can play a role in the development of new molecules, pathways,
and experiment design. It is open to the discussion of new experimental
techniques, theoretical and computational developments, and novel chemicals
pioneered with an aim for applications of these astrochemically-derived
breakthroughs to other areas of chemistry.
M. Samy El-Shall, Virginia Commonwealth University,
mselshal@vcu.edu
Ryan C. Fortenberry, Georgia Southern University,
rfortenberry@georgiasouthern.edu
Physical Chemistry Symposium Workshop for Undergraduate Chemistry Majors
The Workshop for Undergraduate Chemistry Majors is targeted for current
junior
chemistry majors, who will be seniors at the time of the Boston
meeting. Up to 25 outstanding undergraduate chemistry students have been
selected for a series of undergraduate-focused talks and social events
during
the Boston meeting. In addition, they will be expected to present
posters on their research as part of the PHYS poster session. The
application
deadline has passed, but we encourage attendance at the workshop by all
interested participants.
Carol Parish, University of Richmond,
PHYSworkshop@richmond.edu
Postdoctoral Research Awards
The PHYS Division will highlight leading research by postdoctoral fellows at the Fall National ACS meeting in Boston through a series of special awards. Awardees will give oral presentations in a PHYS symposium and attend the PHYS executive-committee dinner.
Physical Chemistry Poster Session
Contributions from all areas of physical chemistry are highly encouraged
for the poster session to be held on Wednesday evening, August 19, 2015.
At the meeting in Boston, MA, several awards with monetary prizes
will
be awarded for student posters. To be eligible for the awards, the
presenting author must be a graduate or undergraduate student at the time
of the poster presentation.
Ned Sibert, University of Wisconsin, sibert@chem.wisc.edu