On 7/11/14, 10:00 AM, "Liu, Cong" <[email protected]> wrote:

Dear Ray,

In that case, 80,000 hrs would be enough till Sept 30th.

Thanks! Cong Cong Liu Director's Postdoctoral Fellow Materials Science Division Argonne National Laboratory Email: [email protected] Phone: +1(630)252-7020 ________________________________________ From: Bair, Raymond A. Sent: Thursday, July 10, 2014 5:52 PM To: Liu, Cong Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request

Dear Cong Liu,

At this time of year people can request additional computer time to be used between now and September 30th. How many core-hours would that be for the Bio_catalysis project? In August you will be able to request time for FY2015.

Best regards,

Ray Bair

----------------------------------------- Ray Bair LCRC Direct Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751

On 7/10/14, 5:42 PM, "[email protected]" <[email protected]> wrote:

...

Hello,

A change in allocation has been requested:

Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: Both methodological and chemical investigations will be carried out. Methodological studies will be focused on identifying suitable computational methods for calculating thermochemical properties, which include reaction energies and barriers. For chemical reaction investigations, initial studies on transformations from C5-C6 to C8-C21 will be to map out the reaction pathways. Based on the thermodynamics, dominant reaction pathways will be chosen to explore catalytic reactions. A series of metal nanoparticle catalysts will be screened to determine their catalytic properties. The factors that will be analyzed for the catalytic properties include particle sizes and surface structures. These potential catalysts will be initially chosen from available catalysts for C-C coupling reaction and hydrogenation. This work will be in collaboration with the experimental groups at the National Renewable Energy Laboratory (NREL) and Argonne National Lab (ANL). Current: undetermined amount Justification:

Requested: 240000

A specific reason has been given: More allocation is needed to complete this project. VASP calculations of systems that have about 300 atoms are necessary for investigating catalytic C-C coupling reactions by zeolite catalysts.

This needs to be approved and the final allocation amount decided upon.

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