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Joint Theory Institute

University of Chicago and Argonne National Laboratory




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 Monte Carlo simulations of proton-proton collisions to produce signatures of important events that will be produced in hadron collisions at the Fermilab Tevatron and at the Linear Hadron collider.  This improved determination will lead to better precision in the prediction of the mass of the Higgs boson. These results will have an immediate impact on the analyses of data from high energy colliders.

In a collaborative research effort with the University of Chicago we have developed quantum chromodynamics (QCD) theory for strong interactions at their natural energy scale (1GeV). This effort brings together experimental, continuum-QCD, lattice QCD and string theory expertise for the first time.  This effort directly impacts connection of theory with real-world experiments at modern high energy physics facilities.  These methods also have possible applications in neutron star cooling and new methods of neutrino detection. 

We have combined two theory groups and two experimental groups among collaborators on the problem of anomalous isotope ratios in pre solar grains that have opened new opportunities for the study of stellar neucleosynthesis.  We have begun to integrate models of extra mixing more directly with stellar evolution models with the goal of better decoding the patterns evident in the grain compositions 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 years

Calculations 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

Questions

The current co-directors of the JTI are Gene Mazenko (UofC) and Al Wagner (ANL).  They can be reached via JTI@anl.gov concerning the goals and nature of the JTI.
 

 
Last updated October 8, 2008

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