August 2014 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for uncertainty-climate
by support＠lcrc.anl.gov 22 Aug '14

22 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=uncertainty-c…

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New LCRC report submitted for LiBattModeling
by support＠lcrc.anl.gov 22 Aug '14

22 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=LiBattModeling

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New LCRC report submitted for lith_ox_md
by support＠lcrc.anl.gov 22 Aug '14

22 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=lith_ox_md

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New LCRC report submitted for Drude
by support＠lcrc.anl.gov 22 Aug '14

22 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=Drude

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[LCRC Accounts] Project Request: swift
by accounts＠lcrc.anl.gov 20 Aug '14

20 Aug '14

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: Michael Wilde Applicant's institution: ANL Applicant's division: MCS Project Name: swift Project title: Support for Swift scripting on LCRC Systems Associated funding: NSF, LDRD Other Systems: ALCF, 1M core hours Science: This project will be used to perform feature development, testing, and user support for the Swift parallel scripting language on LCRC systems. Project description: Swift enables users to express and execute workflows comprising external applications and library functions. It enables users to specify workflow patterns that range from a simple set of independent tasks, up to very complex task flow graphs based on data dependencies. Swift is implicitly parallel, so the user does no need to know anything about parallel programming to write Swift workflows. It automates data transfer (to multiple compute resources) and fault recovery as well. This project will be used to support feature development specific to LCRC (for example, adjustments for LCRC resource manager behavior and/or scheduling policy); to help LCRC users with code examples and problem debugging; and to perform night;y/weekly testing of Swift on Blues and Fusion. Project URL: http://swift-lang.org Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: The requester has used undetermined amount 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

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New LCRC report submitted for anl-dcc
by support＠lcrc.anl.gov 19 Aug '14

19 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=anl-dcc

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New LCRC report submitted for Raney_Nickel
by support＠lcrc.anl.gov 19 Aug '14

19 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=Raney_Nickel

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 19 Aug '14

19 Aug '14

Hello, A change in allocation has been requested: Requester: rajeev (Rajeev Surendran Assary) Project: Cat_Biomass Title: Computational Studies of Biomass Catalysis Description: Catalytic C-O bond cleavage: Efficient catalytic cleavage of C-O bonds of biomass molecules is crucial to the conversion of biomass to transportation fuels and industrial chemicals. Recently, we have explored a series of lanthanide trivalent metal triflates as potential catalysts for the C-O bond cleavage in ionic liquids using combined quantum chemical methods. This theoretical finding is supported by the experimental studies. the metal triflate catalysts were found to be active for a series of ether substrates When used in tandem with hydrogenation catalysts (Pd/Alumina), etheric substrates afford industrially useful alcohols. In this proposal we would like to identify most efficient metal triflate catalysts for the conversion of ethers to alcohols and subsequently to alkanes using quantum chemical methods. This information regarding the catalysis can be then feed into experimentalists for testing. For computations, the density functional theory (DFT) will be used to compute various catalytic descript ors such as binding of ether substrates with the catalysts and the activation energy required to cleave the C-O bonds of various substrates. Calculations will also be performed to understand detailed reaction mechanisms to identify undesired reactions and to improve the efficacy of the catalyst by rational design. Various metal triflate catalysts with central metal atoms (Z=22 to Z=92) will be considered for this study. The oxidation states from +3 to +6 will be considered. Due to bulkiness and bidentate nature of the triflate ligands, upon coordination with highly positive metal ions (for example Nb (V) or Mo(VI)), it is likely that the first coordination layer of the central metal ion may be saturated by the triflate and the binding of ether-substrate and subsequent catalysis may be unlikely. Here, we propose to model such scenarios by mutating the ligands of M(OTf)n (n=4 to 6) by less bulky mono anionic systems ( for e.g. F-, CN- etc.) and compute the C-O bond breaking efficacy using DFT. Catalytic C-C coupling: Acidolysis or pyrolysis of biomass yields furans and Low Molecular Weight Carbohydrates (LMWC, contains C1 to C4 compounds). In order to convert these fragments to liquid transportation fuels, efficient C-C coupling is essential. To address the C-C coupling between the fragments two types of reactions are envisioned here, namely cyclo-addition reactions and aldol type condensations. The cyclo-addition reactions can be thermal or catalytic. First we will investigate detailed thermochemistry and activation barriers of likely cyclo-addition reactions between furan and LMWC (20-100 reactions) and rank these reactions based on thermodynamics and kinetics. Selected reactions will be further studied using various Lewis base catalysts to understand the catalysis and side reactions. These Lewis acid catalysts can be either metal ions or metal ions impregnated inside a porous cavity to provide a nano confinement for the catalytic process. These confinement effects will be modeled to un derstand their effects on catalytic reaction mechanisms. These calculations taking account of the effects of porous frame work can be computationally very demanding and we intend to perform combined Quantum Mechanical/Molecular Mechanical (QM/MM) simulations and subsequent periodic Carr-Parrinello Ab Initio Molecular Dynamics (CP-AIMD) simulations for the modeling of catalytic process. Second category of C-C coupling reactions that we would like to address is Aldol reaction combined with hydro cyclo addition reactions. The reaction sequence here is aldol reaction, hydrogenation in tandem with cyclo-addition reactions. In principle, these cascades of reactions can convert furans (C4-C6) to diesel fuels range chemicals (C14-C16). Two major challenges here are liquid phase hydrogenation of the aldol products and selectivity of hydrocycloaddition reactions. To address these challenges, first, we intend to understand the energy landscapes (including reaction barriers) of these reaction networks using accurate quantum chemical methods (G4 methods, CCSD(T)). Using this valuable information, we intend to perform dynamic simulations including the effects of explicit solvent molecules and various base catalysts (Lewis base) for aldol reactions. Similar calculations were indented to study liquid phase catalytic hydrogenation as well. in terms of softwares, we intend to use Gaussian 09 and CPMD. The DFT calculations of gaussian 09 is scalable up to 64 processors, while high-level CCSD(T)-based calculations is only scalable up to 16 processors and require long execustion time. The CPMD is a highly parallelized code and is scalable up to 500 processors. At the moment, the project has four members, Rajeev Assary, Larry Curtiss, Cong Liu, and Stan Zigmunt. We are planning to hire one more postdoc in the near future. Current: undetermined amount Justification: We have made excellent use of the previous allocation of 1.2 M core hours. The computations resulted in 11 high impact publications during the 2012-13 allocation time. Significant amount of calculatins were gaussian and CPMD based calculations. gaussian calculations require longer running hours ( often more than 48 hours). Additionally running 10s of gaussian jobs at a time has been found really difficult during the previous allocation. CPMD calculations were performed efficiently on 60 nodes (Fusion). We expect to run similar calculations during this allocation. Requested: 250000 A specific reason has been given: Requesting additional hours to run calculations This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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New LCRC report submitted for NuclearStructure
by support＠lcrc.anl.gov 19 Aug '14

19 Aug '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=NuclearStruct…

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 19 Aug '14

19 Aug '14

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: Fe, Ni, Co and Cu fcc and bcc surfaces will be investigated, in order to study the impacts of the hydride on different surfaces. Different DFT functionals, GGA_PBE, PW91 and PBE0 will be considered for the assessment of suitable computational methods. Structure optimizations and energy calculations of selected metal and metal hydride surfaces (~45 atoms) and H2 will be carried out using density functional theory (DFT) calculations within VASP package. The metal surfaces will be periodic systems, thus plane wave basis sets will be utilized. At the same time, molecular homogeneous models will also be considered to compare with heterogeneous systems. Therefore, Gaussian 09 will be used to perform DFT and high level ab initio calculations for accurate reaction energies. Both VASP and Gaussian 09 programs are currently available on Fusion cluster and scale reasonably well on parallel processors. Current: undetermined amount Justification: Requested: 180000 A specific reason has been given: The transition states calculations for this project using CI-NEB method in VASP requires large amount of CPU hours. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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