August 2016 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request for LAOnSTO
by accounts＠lcrc.anl.gov 29 Aug '16

29 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alejandro Lopez Bezanilla Project Name: LAOnSTO Division: PSE Project title: Thin film LaAlO3 grown on SrTiO3 Associated funding: DoE Other Systems: Science: The overall aim of the project is to investigate the properties of point defects and the compensation mechanisms of the LaAlO3 (LAO) surface when grown on a SrTiO3 substrate, understanding of which is a crucial step towards controlling the properties of LAO-containing polar/non-polar oxide hetero-junctions, such as LaAlO3/SrTiO3 (001). We consider a variety of surface terminations and slab thicknesses in order to determine the stable surfaces as a function of growth temperature and oxygen partial pressure. Calculations of the various slab terminations of LaAlO3 (LAO) ,AlO2-AlO2, LaO-LaO and AlO2-LaO with oxygen vacancies on the surface have been performed using the GGA functional PBE. Using these calculations we have built the machinery to analyse and begun to construct phase diagrams of the stability of the surfaces of LAO, though these results are still preliminary with further calculations required. So far the results suggest that under normal low vacuum growth conditions (oxygen partial pressures of mTorr), an oxygen deficient LaO surface will be preferred but that at ambient conditions other surfaces are more likely to exist. However more surface terminations, such as steps, multiple vacancies and other stabilizing defects need to be investigated in order to gain a more complete picture of LAO thin film growth. The effect of slab size in the x and y plane also needs to be investigated as current results are based on 3x3 unit cell slabs which constrains some relaxation of the perovskite structure. Also of interest is the stabilizing effect of hydroxyl groups on the surface which will be investigated. A paper has already been published: Dicks, O. A., Shluger, A. L., Sushko, P. V. & Littlewood, P. B. Spectroscopic properties of oxygen vacancies in LaAlO3. Phys. Rev. B 93, 134114 (2016) Project description: For all calculations using the embedded cluster method the HSE06 functional will be used. The bulk properties of the cubic and rhombohedral LAO are calculated in the Gamma-point using the 135 and 270 atoms supercells, respectively, and the CP2K package. Both Fusion and Blues performs appropriately with the code CP2K. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 425000 Q1: 100000 Q2: 125000 Q3: 100000 Q4: 100000 Justification: Storage requirements: 1 Terabyte Thank You, The LCRC Accounts System

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New LCRC report submitted for OP_GCIsimulations
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=OP_GCIsimulat…

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New LCRC report submitted for Denso_simulations
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Denso_simulat…

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New LCRC report submitted for CAT-engine-modeling
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=CAT-engine-mo…

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[LCRC Accounts] Yearly Allocation Request for Comp_Nanocatalysis
by accounts＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Aslihan Sumer Project Name: Comp_Nanocatalysis Division: CSE Project title: Theoretical/Computational Studies of the Fundamentals of One-Component and Alloy Metal Based Nanocatalysis Relevant to Alternative Sources of Energy Associated funding: BES/DOE Other Systems: NERSC, ~1000000 core-hours Science: Atomic and molecular nanoparticles and related systems and phenomena are the subject of a rapidly developing research field in catalysis, owing to the extensive potential of these materials to be designed at different sizes, conformation and compositions according to the targetted catalytic functionality. The central objective of this project is to perform modeling and computational studies that aim at understanding and characterization of the chemical reactivity and catalytic functionality of pure and alloy metal nanoparticles at the microscopic (i.e., atomic and electronic) level. We will continue to explore a broad variety of fundamental physicochemical properties of metal nanoparticles, metal nanoparticle-ligand systems, and nanoparticle-environment interactions relevant to nanocatalysis. We will use liquid phase reforming of polyol on platinum nanoparticles as a model to explore the factors governing the relation between the structural, electronic and chemical properties of nanoparticles, and the rate and mechanism of catalytic activity. We will include in our work an extensive analysis of the correlations between the structural, electronic and chemical properties and the environment (e.g. the water solvent and support). Ultimately, the goal of our planned computational studies is to aid the ongoing experimental investigations on synthesis of novel, primarily alloy, nanocatalysts, especially of relevance to energy applications, and characterization of their various physico-chemical properties and catalytic characteristics. Project description: In the following fiscal year, we plan to continue and progress our modeling and computational work to understand and characterize the chemical reactivity and catalytic functionality of pure and alloy metal nanoparticles at the atomic and electronic level. The complexity of these systems, arising from the multiplicity and variety of their structural forms and the reactive sites, offer a large number of questions that are hardly explored in catalysis. We particularly aim to address the factors that govern the morphology and the issue of the role of morphology in the catalytic functionality, mainly through computations within density functional framework. In the previous fiscal year, our computations have shown that the reaction path and energetics of CO oxidation reactions show large variations depending on the morphology of 13-atom Pt nanoparticles. We also showed that the morphologies of the metal clusters show dependence on their ionic charges. Thus, one can conclude that factors such as presence of a support or a solvent phase can influence the morphology through charge transfer and change the catalytic activity. Indeed, it was shown that the preferred structural arrangements of 13-atom Pt nanoparticles are different in vacuum and supported on Al2O3. (They are three-dimensional in vacuum while the experimental work identified planar clusters on the support.) This year we plan to continue our work on ionic metal clusters. We will identify the preferred structural arrangement of Pt clusters at neutral and ionic states through a collaborative approach with Dr. André Fielicke and his spectroscopy group at Fritz-Haber Institute, Germany. We will also model and optimize Pt nanoparticles on various supports, analyze the electronic structure of supported metal including its charge state and identify the role and nature of support modification on the physical and chemical properties of the metal cluster. In addition, the presence of a solvent phase, such as water, which we have shown previously to be influential on the nanoparticle morphology, especially in the case strong water-metal bonds, will be studied. We will continue mapping out the potential energy surface for relevant elementary steps in glycerol reforming to evaluate the mechanism and barriers of reactions on supported or in aqueous phase and compare the results with the previ ous findings in gas phase. The project members are Julius Jellinek and Aslihan Sumer. For the next year, we are planning to use VASP, NWchem, CP2K and Crystal09 softwares to model and study the systems of interest. These codes offer high scaling efficiency and advanced methodological capabilities, e.g. availability of high-level exchange-correlation functionals and dispersion corrections, which we will take advantage of to deal with the increased complexity of our models. Some of the challenges with respect to accurate modeling for our systems are large size, i.e. the high number of atoms in models of metal/support interfaces, and hydrogen bonds between water-polyol compounds. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: The allocation request is based on previous DFT test runs with NWChem and VASP on LCRC and NERSC clusters. Scaling efficiency of parallel computations with NWChem and VASP are overall high. Tests for with NWChem on Blues and Nersc systems using various number of processors show a substantial increase in performance with the increase in the number of processors up to hundreds of processors: Pt7-glycerol-water complex (77 atoms and total of 469 basis functions) optimized with NWchem on Blues: Cores Average SCF cycle (s) 64 9 128 6 Pt7-glycerol system (20 atoms and total of 544 basis functions) optimized with NWChem on Nersc/Edison: Cores Average SCF cycle (s) 120 15 240 9 Storage requirements: 1 TB (default) Thank You, The LCRC Accounts System

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New LCRC report submitted for Comp_Nanocatalysis
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Comp_Nanocata…

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New LCRC report submitted for Comp_Nanocatalysis
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Comp_Nanocata…

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[LCRC Accounts] Yearly Allocation Request for Comp_Soft_Catalysts
by accounts＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Juan Lopez-Encarnacion Project Name: Comp_Soft_Catalysts Division: CSE Project title: Soft Catalysts for Green Chemistry and Energy applications Associated funding: Strategic Initiative on Materials for Energy (LDRD-2013-060-R2) Other Systems: None Science: The objective of this project is to perform extensive modeling and computational studies that will aid in design and synthesis of new catalytic materials for efficient transformation of abundant C1 sources (e.g., carbon dioxide and methane), carbon structures with more than one C atom, like alkanes, into chemical feedstock and fuels, N2 activation/transformation, and hydroboration of carbonyls. The planned theoretical/ computational work will be performed in close contact with the ongoing experimental effort on the subject at CSE. The goal is to design and synthesize a new type of catalytic materials that will combine the best characteristics of both homogeneous catalysts (high selectivity at low temperature, tunability) and heterogeneous catalysts (stability, ease of separation). Such catalytic systems are not available at present. Project description: In the FY2017, the computational plan will continue focus on exploration the catalytic performance of different type Porous Organic Polymers (POP) and Metal-Organic Frameworks (MOF) supported catalysts, for example, Ta-Hydride/POP, Ti-Hydride/ANL-MOF and early transition-metals-based/MOF catalysts in term of reducing the energy barriers on the reaction mechanism of two specific chemical reactions. One of the targeted processes with Ta-Hydride/POP (solid catalyst) is the mechanism for dissociation of gas-phase N2 on the presence of H2 gas (one of the challenging problem in catalysis, because the high temperature and high pressure required in the current industrial process for ammonia synthesis from air). In addition, we are planning to continue exploration of Ti-Hydride/ANL-MOF-1 catalyst for hydroboration of carbonyls and another early transition metals. Based on our preliminary results, we expect the Ta-hydrides and early transition-metals-based reactio n centers embedded on POP or MOF supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. The structural and electronic aspects of reactants, intermediates, transition states, and products and ab initio molecular dynamics will be explored and characterized using state-of-the-art density functional theory. The number of atoms treated at a time will vary from a few to a few tens (e.g., in organometallic parents of the single-metal reaction centers and substrates), from tens to about a hundred (e.g., molecular models of the POP alone, and intermediates complexes which involve interactions of substrates with the catalyst). The mechanistic aspects of the reactions will be evaluated and characterized using generalized-gradient-approximation and transition state theory as implemented on NWChem. The requested time is based on estimates performed on Fusion (see below). The methods used to study the kinetics aspects, especially; searching of transition state structures (nudge-elastic-band theory and/or constraint-optimization technique) and normal mode analysis (harmonic-approximation) of our atomic systems require considerably computational power/time. The expected number of project members is three (3) or more. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 980000 Q1: 245000 Q2: 245000 Q3: 245000 Q4: 245000 Justification: The scaling efficiency on Fusion was tested using the code SIESTA in the full optimization of the atomic structure and cell volume of a crystalline porous organic polymer, which contain a total of 584 atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms of C (13 numerical basis function per each C), and 32 atoms of O (13 numerical basis function per each O) in its unit cell; a total of 6,056 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average elapsed time per optimization step (min) 16 4.38 32 2.70 64 2.34 128 1.68 Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for Comp_Soft_Catalysts
by support＠lcrc.anl.gov 28 Aug '16

28 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Comp_Soft_Cat…

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[LCRC Accounts] Yearly Allocation Request for cdft
by accounts＠lcrc.anl.gov 26 Aug '16

26 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Pengwei Zhao Project Name: cdft Division: PHY Project title: Covariant density functional theory for nuclei under extreme conditions Associated funding: DOE Office of Nuclear Physics Other Systems: Science: This project uses Covariant Density Functional Theory [CDFT] to compute nuclear ground-state and excited-state energies, radii, electromagnetic transitions, etc. Our goal is a description of the structure of nuclei under extreme conditions, e.g., extreme spin and/or isospin. This research places strong emphasis on the explanation of the data from existing facilities, e.g, ATLAS at Argonne and on planning for and anticipating the output of future facilities; such as FRIB at Michigan. Project description: a) Multi-chirality. We have developed the 3D cranking covariant density functional theory last year. The developed model will be used to study the multi-chiral bands in the high-spin excited states. This research supports the experiments at ATLAS. We expect to use 50000 core hours for this work. b) Exotic deformation. We will search for the exotic deformation in light nuclei with extremely high spin and isospin. This research supports the experiments at MSU and also RIKEN. We expect to use 40000 core hours for this work. c) Low-lying excited states. We will study the low-lying excited states for nuclei towards the neutron drip line with beyond density functional methods. We expect to use 70000 core hours for this work. d) Tidal wave. We will study the exotic excitations of the tidal wave form. This research supports the experiments at ATLAS. We expect to use 40000 core hours for this work. We use MPI for the programs of covariant density functional theor y. Some calculations in this project have already been started on Argonne's computers. From the former experience, the programs work very efficiently on parallel processors. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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