Alice Koniges

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In order to reduce the current costs associated with carbon capture technologies, novel materials such as zeolites and metal-organic frameworks that are based on microporous networks are being studied. We have developed a GPU code that can characterize and screen a large database of zeolite structures and help identify the most e cient structures for carbon(More)
We explore the simulation challenges and requirements for experiments planned on facilities such as the NDCX-II ion accelerator at LBNL, currently undergoing commissioning. Hydrodynamic modeling of NDCX-II experiments include certain lower temperature effects, e.g., surface tension and target fragmentation, that are not generally present in extreme(More)
Application codes in a variety of areas are being updated for performance on the latest architectures. We describe current bottlenecks and performance improvement areas for applications including plasma physics, chemistry related to carbon capture and sequestration, and material science. We include a variety of methods including advanced hybrid(More)
In this paper we explore new parallel language constructs for the communication kernel of a real world magnetic fusion simulation code using the Partitioned Global Address Space (PGAS) model. The studied kernel is the particle shift phase of a tokamak simulation code in a toroidal geometry, which models the transit of charged particles between neighboring(More)
Magnetic fusion is a long-term solution for producing electrical power for the world, and the large thermonuclear international device (ITER) being constructed will produce net energy and a path to fusion energy provided the computer modeling is accurate. To effectively address the requirements of the high-end fusion simulation community, application(More)
In this paper we describe an implementation of a single-fluid interface model in the ALE-AMR code to simulate surface tension effects. The model does not require explicit information on the physical state of the two phases. The only change to the existing fluid equations is an additional term in the stress tensor. We show results of applying the model to an(More)
Objective Toward the goal of maximizing the impact of computer modeling on the design of future particle accelerators and the development of new accelerator techniques & technologies, this white paper presents the rationale for: (a) strengthening and expanding programmatic activities in accelerator modeling science within the Department of Energy (DOE)(More)
Plasma/material interactions is a critical scientific issue for fusion power, with major potential limitations on plasma core and edge operating parameters. Gaining understanding and predictive capability in this area will require simultaneously addressing complex and diverse physics occurring over a wide range of lengths (angstroms to meters) and times(More)
The Neutralized Drift Compression Experiment II (NDCX II) is an induction accelerator planned for initial commissioning in 2012. The final design calls for a 3 MeV, Li+ ion beam, delivered in a bunch with characteristic pulse duration of 1 ns, and transverse dimension of order 1 mm. The NDCX II will be used in studies of material in the warm dense matter(More)