July 2015 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 08 Jul '15

08 Jul '15

Cong agrees to run "coliu" 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, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> 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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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 06 Jul '15

06 Jul '15

Dear Cong Liu, We have the same questions about the additional time needed for this project. What time do you need for this project between now and Sept. 30th? Can your team change over to Fusion at this point? Regards, 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, 3:48 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: coliu (Cong Liu) > Project: Hetero_Catalysis > Title: Development and Application of Accurate Theoretical Models >for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous >Catalysis > Description: We will model the reaction mechanisms of the >electrocatalysis of CO2 conversion to hydrocarbons using subnanometer Cu >clusters supported by CNTs, graphene and aluminum oxide. The electronic >and catalytic properties of the nanomaterials, metal-dependence, possible >intermediates and transition states of the catalysis will be studied. >These studies will provide crucial information for molecular insight into >chemical reduction of CO2 and result in significant advancements in the >development of novel efficient nanocatalysts. >The following calculations will be performed for FY2015: > >a. The catalytic properties of materials supported metal clusters will be >explored. CNTs, graphene and aluminum oxide will be considered as support >materials. Interactions between the support materials and metal clusters >and the effect of defects on CNTs and graphene will be calculated using >DFT methods within VASP package. The simulation of defects on CNTs will >begin with a two-dimensional graphene model, with replacements of carbon >atoms by N and O. The partial charges of surrounding carbon atoms will be >determined as a parameter to measure the charge transfer interactions. >Then the interaction between the Cu clusters and CNTs will be studied. >The interaction between the Cu clusters and aluminum oxide surfaces >(hydroxylated) will be focused on the electron transfer interaction and >the effect of the hydroxyl groups on the surface. >b. Based on the results in parts b and c, the favorable reaction >mechanism will be identified for catalytic CO2 reduction on supported Cu >clusters. This will help the experimentalists better understand the >details of the catalytic reaction and the role of the catalyst. >Furthermore, insights to the effects of cluster size and support >materials will be provided to guide experimental study by our >collaborators. Based on this reaction mechanism, future computational >studies will be carried out on different metal clusters (e.g., Co and Pt >clusters) and metal alloy clusters. >An assessment of the necessary calculations indicates that at least >480,000 core hours are necessary to complete this work. > > Current: undetermined amount >Justification: > > Requested: 200000 > >A specific reason has been given: >I have used up all the allocations, and need more core hours for >transition states calculations > >This needs to be approved and the final allocation amount decided upon. > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 06 Jul '15

06 Jul '15

Dear Cong Liu, At this time, all requests are for computer time in FY2015, which ends Sept. 30, 2015. What time do you need for this project between now and Sept. 30th? Blues is very full, so we have been asking people who need more time to run on Fusion. Can your team change over to Fusion at this point? Best regards, 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, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> 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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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 01 Jul '15

01 Jul '15

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, “identifying suitable computational methods” and “reaction pathways”. 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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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 01 Jul '15

01 Jul '15

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: We will model the reaction mechanisms of the electrocatalysis of CO2 conversion to hydrocarbons using subnanometer Cu clusters supported by CNTs, graphene and aluminum oxide. The electronic and catalytic properties of the nanomaterials, metal-dependence, possible intermediates and transition states of the catalysis will be studied. These studies will provide crucial information for molecular insight into chemical reduction of CO2 and result in significant advancements in the development of novel efficient nanocatalysts. The following calculations will be performed for FY2015: a. The catalytic properties of materials supported metal clusters will be explored. CNTs, graphene and aluminum oxide will be considered as support materials. Interactions between the support materials and metal clusters and the effect of defects on CNTs and graphene will be calculated using DFT methods within VASP package. The simulation of defects on CNTs will begin with a two-dimensional graphene model, with replacements of carbon atoms by N and O. The partial charges of surrounding carbon atoms will be determined as a parameter to measure the charge transfer interactions. Then the interaction between the Cu clusters and CNTs will be studied. The interaction between the Cu clusters and aluminum oxide surfaces (hydroxylated) will be focused on the electron transfer interaction and the effect of the hydroxyl groups on the surface. b. Based on the results in parts b and c, the favorable reaction mechanism will be identified for catalytic CO2 reduction on supported Cu clusters. This will help the experimentalists better understand the details of the catalytic reaction and the role of the catalyst. Furthermore, insights to the effects of cluster size and support materials will be provided to guide experimental study by our collaborators. Based on this reaction mechanism, future computational studies will be carried out on different metal clusters (e.g., Co and Pt clusters) and metal alloy clusters. An assessment of the necessary calculations indicates that at least 480,000 core hours are necessary to complete this work. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: I have used up all the allocations, and need more core hours for transition states calculations This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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