OK; Category sounds like P (Physical Sciences); should the subcat be Chemistry, or maybe Material Science? Priority 4 since Zeke is MCS and they may have access to BG, or 3 since it sounds like the primary users aren't MCS and so don't have access to any other MCS resources? John On Wed, Apr 14, 2010 at 05:41:31PM -0500, Bair, Raymond A. wrote:

Lets go for the 240K allocation.

POC would be Curtiss.

Ray

On 4/14/10 5:26 PM, "[email protected]" <[email protected]> wrote:

...

Hello,

A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee.

Applicant's name: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: Bubble Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. To date assessments of chemistry and physics of imploding vapor-gas filled bubbles has been conducted with continuum mechanics formulations in conjunction with empirically-derived equations of state. The multitude of condensation-evaporation phenomena at liquid-gas interface, dissociation and ionization phenomena which can occur during super compression and super heating for complex molecules has not been possible to assess on a molecular dynamics scale. In collaboration with the University of Palermo, Italy, researchers at Purdue University aim to conduct scoping assessments of above-mentioned phenomena - in cooperation with Dr. Zeke Insepov of Argonne National Laboratory. Scoping assessment tool targeted for use is the Siesta code package which uses a linear-scaling density functional approach for capturing the physics and chemistry on the molecular dynamics scale. DFT molecular dynamics simulations can be performed for a number of points of the phase diagram region corresponding to the transient conditions the liquid-bubble interface experiences during the supercompression cycles. This should give information about chemical reactions that can change the behavior of the interface itself, an issue which is not explicitly taken into consideration in the empirical equation of states.

Project description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method

programming model: parallel

experiments planned: molecular dynamics simulations

software requirements: fortran compiler (e.g. openmpi)

sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems

expected number of project members: 5

We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo).

Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA.

Project URL: Requested allocation: 1500000 Justification: Since the number of users will be at least five, we request a large allocation.

The requester has used 0 hours of their initial startup project.

In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see:

https://wiki.lcrc.anl.gov/wiki/Processes/Categories

Once the Allocation committee has approved the project, please go to the Project Management page to create it:

https://accounts.lcrc.anl.gov/projects.php

Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago Building 240, Room 4126 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751

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