Progress and accomplishments
The investments for FY07 were in the areas of high energy/nuclear physics theory, stellar nucleosynthesis, molecular physics theory, simulation of membrane stabilization, protein folding, the interface between biology and the mathematics of complex systems, quantum chemistry constructs for complex systems, nanoconfined chemistry, and agent-based simulation for human movement and interaction.
In the area of high energy/nuclear
theory this past year we
have computed Higgs Boson properties, mixed them with
In a collaborative research effort
We have combined two theory groups
and two experimental
groups among collaborators on the problem of anomalous isotope ratios
solar grains that have opened new opportunities for the study of
neucleosynthesis. We have begun to
integrate models of extra mixing more directly with stellar evolution
with the goal of better decoding the patterns evident in the grain
that prevail inside low-mass stars.
Ultrafast science and the generation and utilization of coherent x-rays is of great interest to the DOE. Time dependent configuration interaction singles theory has been developed to investigate high harmonic generation from molecules in a strong laser field. Considerable effort was directed to writing and testing spatial and operator evaluation subroutines for the HHG code. High harmonic generation holds the promise that it may be utilized to study ultrafast conformational changes in a time-resolved manner.
In nanoscience we have focused on three areas: (1) theoretical models of coherent control studies in XCN (X=F,Cl,Br) molecules in liquids. Simulations showed that XCN does not behave like HCN, suggesting experimental studies on XCN will not be successful. 2) Model the confined motion of Li atoms in C60. Both of these studies impact directly the emerging realm of nanoconfined chemistry and spectroscopy. (3) In the area of bionanoscale self-organization, we have developed mesoscale simulations the equilibrium properties of lipid-diblock copolymers that stabilize membranes.
We have constructed codes to produce model potential energy surfaces of tunable complexity to study the dynamics and kinetics of high dimensional large molecules. Transition state theory has been used to develop rates from one local minimum to another, resulting in a master equation representation from which we can learn, describe and ultimately control the behavior of clusters, nanoscale particles and biomolecules.
In conjunction with our research on mathematical approaches for analysis and modeling of the complexity of living organisms we have held a workshop with seminars/ discussions on oscillations in biological systems, self-formation and pattern formation, cell modeling, biological networks, fractals in biology and discovery via advanced visualization.
We have developed folding algorithms and combined them with wide angle x-ray scattering data to study protein folding and equilibrium fluctuations in protein structure and how that is influence by the environment. The analysis code is superior to others in that it the only one that preserves certain protein clefts and salt bridges allowing understanding a better understanding of proteins in solution.
Theories and models of movement were developed that combine a walking model with a general transportation suite of easy to program agent-based simulation models to form one of the most sophisticated simulations of walking in societal transactions. A proposal has been submitted to NSF that is based in part on this newly developed tool.
Progress Reports from previous yearsCalculations of Fundamental Processes at Hadron Colliders involving Joint Students, Postdocs, and Visitors
Combining Solution Scattering Data with Protein Folding Simulations
Mastering Dynamics on the Energy Landscape
Mathematics for Systems Biology
Extra Mixing in Asymptotic Giant Branch Stars and Consequences for Pre-solar Grains
Nanoconfined Chemistry and Spectroscopy
Computational Modeling of Language Evolution in a Historically Based Dynamic Sociecological Context
Lateral Segregation in Biomimetic Membranes
High-harmonic generation from molecules
Strong Dynamics and Dynamical Chiral Symmetry Breaking
SHUGLI: A Geosimulation Tool for Modeling Human Movement and Interaction
Other AccomplishmentsJTI sponsored Visitors Program with links to talks given at Argonne and University of Chicago
JTI Sponsored Workshop on Strong Dynamics and Dynamical Chiral Symmetry Breaking
JTI Sponsored Seminars on The Phenomena of Emergence in Complex Systems with links to video recording and talks
They can be reached via JTI@anl.gov concerning the goals and nature of the JTI.
Theorists at UofC & Argonne
Meetings, Workshops and Seminars