Correction below...

Cong agrees to run Bio_catalysis on Fusion, and revised his request to 150K for FY2015. Lets approve.

Ray

----------------------------------------- Ray Bair 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 7/1/15, 3:49 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

...

Hello,

A change in allocation has been requested:

Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: In FY2014, we have completed two of the above aspects, ³identifying suitable computational methods² and ³reaction pathways². In FY2015, we are going to focus on the catalysis of C-C coupling reactions. Detailed quantum mechanical calculations will be carried out as follows: 1. To begin with, H-ZSM5 (zeolite catalyst) will be chosen as a potential catalyst for C-C coupling reactions associated with biomass conversion, based on its strong acidity and it ability to facilitate dehydration reactions. A set of C1-C6 compounds will then be selected from the products of biomass pyrolysis, as potential C-C coupling reactants. These compounds are mainly alcohols, aldehydes, ketones, alkenes, and furans. The interactions between these individual compounds and the catalyst (H-ZSM5) will be studied. Specifically, the binding energies of these compounds onto the acidic site of the catalyst will be calculated using DFT methods in VASP. 2. Based on the binding energies, the most strong-binding compounds will be selected for C-C coupling reactions. A reaction network will be built among these selected compounds. Four types of C-C coupling reactions will be considered: Diels-Alder, Aldol, alkylation and Michael addition. In addition, dehydration and deoxygenation reactions will also be taken into account. For example, H-ZSM5 catalyzed C-C coupling reactions furan interacting with acetaldehyde will be investigated with respect to three major reactions: a. furan + furan (Diels-Alder reactions and dehydration), b. furan + acetaldehyde (Diels-Alder reactions and alkylation) and c. acetaldehyde + acetaldehyde (Aldol condensation and dehydration). Reaction energies and barriers will be calculated. All possible reaction pathways will be mapped out and the most important reactions will be identified. These calculations will be carried out using DFT methods in VASP. 3. The calculations of zeolite catalyzed C-C coupling reactions will then be extended to other C1-C5 compounds from biomass pyrolysis. The catalytic properties of the zeolite catalyst will be analyzed, and the correlations of C-C coupling reactions to the acidity of the catalyst will be identified and used as guidance to develop more efficient C-C coupling catalysts.

Current: undetermined amount Justification:

Requested: 480000

A specific reason has been given: The later stage of the project requires more allocation for the catalyst calculations.

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

Thank You, The LCRC Accounts System

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