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

[LCRC Accounts] Yearly Allocation Request for MBM_CEES2
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: hakim iddir Project Name: MBM_CEES2 Division: MSD Project title: Modeling Battery Materials CEES2 Associated funding: DOE, EFRC Other Systems: PNNL Science: As a part of continuing effort to contribute to the battery research here at Argonne, and to the EFRC (CEES II) project. We will perform theoretical work based on density functional theory using “VASP”, to simulate the equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 particles. As stated in the CEES II proposal, it is central to this task to understand the electrode structure instabilities induced electrochemically. LiMn2O4 is ideal as a high-capacity Li-ion battery cathode material by virtue of its low toxicity, low cost, and the high natural abundance of Mn. However, this material suffers from Mn dissolution problem that not only induces a capacity fade [1], but can also poison the anode. The dissolution is associated with the disproportionation of Mn3+, and is dependent on the surface structure, hence the crystal orientation as well [2, 3]. For example, (111) is expected to be more stable as the reconstruction moves Mn to the surface sub-la yers[4]. Previous works show that (111) surface is more stable than (100) and (110) surfaces with respect to Mn dissolution [3, 5]. To improve its stability with respect to Mn dissolution, one would like to predict the synthesis conditions that would preferentially enhance the (111) surface ratio over that of the other facets, not only in pristine stoichiometric state, but also non-stoichiometric and doped surfaces. However, it is also known that (111) is not favorable for Li diffusion, hence reducing the rate capability [3]. A truncated cubo-octahedron was proposed as a good compromise between stability and rate capability[3]. Karim et al. determined the equilibrium particle shape of pure stoichiometric LiMn2O4 particles, in which they predicted a stable reconstructed (111) facet [4], in agreement with the observed shapes at high temperatures for Li1+xMn2-xO4 (x=0.125)[6]. However, several experimental results show that the particle shapes obtained do not all exhibit the predicted shape by the model. This discrepancy could be due to the nature and stoichiometry of the different surfaces, which depend on the experimental conditions the particles were synthesized in. In this work we will investigate the particles shape for non-stoichiometric as well as with dopants, with the goal being an optimized particle shape that will provide both stability and good rate capability. A second focus will be on investigation of the effect of the support and hence the interface/strain of epitaxial thin films of LiMn2O4 grown on single crystals, such as SrTiO3 and MgO for three crystallographic orientations (111) (100) and (110). Here we will focus on the interplay between Jahn-Teller distortion, Mn dissolution and Strain. This work is in line with the two of the DOE Basic Research Needs Report on Electrical Energy Storage: • Rational design of interfaces and interphases in chemical energy storage. • Novel designs and strategies for electrochemical systems. References: 1. Tarascon, J.M. and D. Guyomard, Li Metal‐Free Rechargeable Batteries Based on Li1 + x Mn2 O 4 Cathodes ( 0 ≤ x ≤ 1 ) and Carbon Anodes. Journal of The Electrochemical Society, 1991. 138(10): p. 2864-2868. 2. Hirayama, M., et al., Dynamic Structural Changes at LiMn2O4/Electrolyte Interface during Lithium Battery Reaction. Journal of the American Chemical Society, 2010. 132(43): p. 15268-15276. 3. Kim, J.-S., et al., A Truncated Manganese Spinel Cathode for Excellent Power and Lifetime in Lithium-Ion Batteries. Nano Letters, 2012. 12(12): p. 6358-6365. 4. Karim, A., S. Fosse, and K.A. Persson, Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations. Physical Review B, 2013. 87(7): p. 075322. 5. Thackeray, M.M., Manganese oxides for lithium batteries. Progress in Solid State Chemistry, 1997. 25(1–2): p. 1-71. 6. Takada, T., et al., Structure and electrochemical characterization of Li1+xMn2−xO4 spinels for rechargeable lithium batteries. Journal of Power Sources, 1999. 81–82(0): p. 505-509. Project description: In the second phase of this project we will perform theoretical work based on density functional theory using “VASP”, to investigate the effect of dopants on the electronic structure of low index surfaces of LiMn2O4, such as (100), (110) and the reconstructed (111). The goal from this work is to establish a correlation between the electronic structure of the doped surfaces and their stability with respect to Mn dissolution. Several dopants, concentrations and distributions will be considered. A second part of this work will also focus on the interaction of these surfaces with specific probe molecules that will be used to establish trends with respect to surface stability and Mn dissolution. Total energy calculations will be performed for different LiMn2O4 surfaces and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Co, Al, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding surface compositions (surface segregation). A second focus will be on investigation of the effect of the dopants on the surface electronic and reactivity properties of LMO and doped LMO (LMM’O). Two different probe molecules (NH3, HCL) will be used on two low-index LMO and LMM’O surfaces. Several configurations of these molecules will be needed to establish the lowest energy conformations. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 900000 Q1: 250000 Q2: 250000 Q3: 200000 Q4: 200000 Justification: Ab-initio MD as well as DFT calculations were optimized on Fusion/Blues. Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: polarons
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: John J. Low Applicant's institution: ANL Applicant's division: CLS Project Name: polarons Project title: Polarons in Urania Associated funding: DOE Other Systems: Science: Safe nuclear power is important for the country’s energy security. The Fukushima Daiichi nuclear disaster in Japan demonstrated that little is known about how nuclear fuel materials behave during a meltdown of the core in a nuclear reactor. A recent review stated that “because of measurement difficulties and lack of calibration standards, properties of liquid UO2 that are important for reactor-safety assessments still have large uncertainties.” [Fink, J. Nucl. Materials, 279(2000)1]. A study of severe nuclear accidents by the French Atomic Energy Commission show that a better knowledge of “corium”, a lava-like mixture of primarily of molten fuel and its zirconium cladding, is fundamental to understanding and modeling this kind of accident. The objective of this research is to develop a predictive atomistic model of hot solid and molten nuclear systems. The lack of detailed experimental results obtained from costly and challenging experiments at extreme physical conditions makes advanced modelling techniques essential tools for gaining further insight into the material behavior. A recent study of the structure of molten uranium dioxide with X-Ray diffraction and molecular dynamics (MD) by Skinner, et al [Science, 346(2014)984] demonstrated that after fitting the parameters of a MD simulation to the X-Ray structure factors, excellent agreement was obtained between theory and experiment. While it is encouraging that a MD simulation can be fit to the long order of molten Urania, variable stoichiometry and polarons play an important role in the thermodynamics of urania near 3138K, the melting point of urania [Winter and MacInnes, J. Nucl. Mat. 137(1986)161]. These terms were not included in the MD simulation of Skinner, et al. We propose to develop a reactive force-field, to model variable stoichiometry and polarons in high temperature urania. This model will include the physics for an accurate description of urania, which can predict the structure, thermodynamics and properties of urania. Project description: The charge optimized many body (COMB) force-field of Li, et al. [J. Phys.: Condens. Matter 25(2013)50401 provides a fair description of the low temperature thermodynamics, polymorphs and defects of urania. Since the fitting database did not explicitly include the effect of excited states, the high temperature density, lambda transition and melting temperature were not correctly predicted. Polarons in urania involve the disproportionation of U(IV) to U(III) and U(V) and other oxidation states. We proposed to add these excited state atoms as species in the COMB force-field of and use the “Free Hopping Approximation” [Yakub, et al. Journal of Nuclear Materials 389 (2009) 119] to include the effect of polarons in molecular dynamics calculations in LAMMPS. We will need to run 500 1 nansecond trajectories of unit cells containing 10,000 atoms to span the relevant temperatures and compositions. We estimate that this will require 100,000 core hours. We propose to use hybrid density functional to predict the energy of polarons. These energies will be needed to parameterize the force-field for excited states. Hybrid functional density functional theory can be used to make accurate predictions of excited states of materials without an adjustable parameter for every element [Erhart, et al., Phys.Rev.B 90(2014) 035204]. Comparison of results from CP2K and ABINIT (and/or Dorado’s version of VASP) will be made. Gaussian basis sets, efficient implementation of hybrid functionals and excellent parallel scaling make CP2K an efficient choice for hybrid functionals. However, it is difficult to determine how basis set size and unit cell size in CP2K will influence the accuracy of predicted excitation energies. ABINIT (and Dorado’s version of VASP) include occupation matrix control which will be needed to converge to the desired electronic state [Dorado, et al. J. Phys.: Condens. Matter 25(2013)333201]. The results from the plane-wave code will serve as benchmarks for CP2K to determine what level of basis set is needed for accurate polaron energies. CP2K will be used to generate the data for the fitting database for the COMB potentials. The program GARField will be used to fit the COMB force-field to a database of calculated energies for urania polymorphs, defects and polarons [Jaramillo-Botero, et al., J. Chem. Theory Comp. 10(2014)1426]. The CPU time require to generate energies for polaron formation and fit the force-field will require 200,000 hours. There will be four project members in this project Marius Stan(NE), Alejandro Lopez-Bezanilla (MSD) and Laura Ratcliff (ALCF). Industry partnership: Project URL: Requested allocation: 300000 Q1: 0 Q2: 0 Q3: 0 Q4: 300000 Justification: Storage requirements: 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 dmft_for_oxides
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=dmft_for_oxid…

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New LCRC report submitted for dmft_for_oxides
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=dmft_for_oxid…

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[LCRC Accounts] Yearly Allocation Request for Comp_Nanocatalysis
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: 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. 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 desired catalytic functionality. In our planned work, liquid phase reforming of polyol compounds, e.g. glycerol, is one of the catalytic transformations to be considered, as a good model to explore, in general, the factors governing the relation between the structural, electronic and chemical properties of nanoparticles and the rate and mechanism of catalytic activity. In particular, we will study, as a continuation of ou r previous years' work, the role of environment, e.g. the presence of water solvent, and support, on the properties of pure and bimetallic Pt nanocatalysts, using density functional theory calculations. 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 which are hardly explored in catalysis. We particularly aim to address the factors that govern the preferred morphology and the issue of the role of morphology in the catalytic functionality, mainly through computations within density functional framework. The electronic modification of metal atoms by support can cause a difference in the energetically preferred morphology of metal nanoparticles in gas phase and on support. For example, our previous work has shown that the preferred structural arrangement of 13 atom Pt nanoparticles in gas phase are three-dimensional while the experimental work identified planar clusters on a support at the same size. The nature of the electronic modification that causes restructuring in metal clusters can be indirectly through charge transfer between the support and metal, or directly through newly formed bonds between the support and metal atoms. Last year we identified that charge transfer to (from) Ptn clusters cause a decrease (increase) in average coordination number of the clusters. This year we plan to 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 modific ation on the physical and chemical properties of the metal cluster. The softwares we plan to use are VASP and Crystal09. The presence of a solvent phase, such as water, is also influential on the nanoparticle morphology, especially in the case strong water-metal bonds. Our focus of interest in next year will include the involvement of water as a solvent in the catalytic decomposition of glycerol on Pt nanoparticles. Previously, we identified that water presence causes a change in morphology and spin state of glycerol+Pt nanoparticle adsorption complex as compared to vacuum. Further, we initiated mapping out the potential energy surface for decomposition of glycerol/Pt complex surrounded and saturated by water molecules to evaluate the mechanism and barriers of reactions and compare them with the previous findings in gas phase. This year, our ultimate aim is to explain the mechanism of water-induced changes in the activity of Pt nanoparticles in reforming reactions, including the role of morphology change in Pt nanoparticles due to water presence, as well as the involvement of hydrogen bonds bet ween water and glycerol directly in chemical transformations. We plan to use mainly NWChem and VASP in this part of the work. 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. Tests for parallelization efficiency of the foftwares of interest 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 Industry partnership: Project URL: http://www.anl.gov/catalysis-science/index.html 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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[LCRC Accounts] Yearly Allocation Request for qmc_for_nuclei
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Robert Wiringa Project Name: qmc_for_nuclei Division: PHY Project title: Quantum Monte Carlo Calculations of Light Nuclei Associated funding: DOE Office of Nuclear Physics Other Systems: ANL Blue Gene/Q (INCITE 65M hours for 12C studies) Science: This project uses Quantum Monte Carlo [Green's function (GFMC), variational (VMC), cluster VMC, and auxiliary-field diffusion (AFDMC)] methods to compute ground-state and low-lying excited-state expectation values of energies, densities, electroweak transitions and response, spectroscopic overlaps, etc., for light- and medium-mass nuclei and low-energy scattering reactions involving these nuclei. Realistic two- and three-nucleon potentials are used. Our goal is a description of all of these systems using a Hamiltonian that also provides an excellent description of nucleon-nucleon scattering and nucleonic matter. Such a `standard nuclear model' can then be used, for example, to compute low-energy astrophysical reactions which cannot be experimentally measured. We are also actively engaged in making predictions that can and are being tested at experimental facilities such as ATLAS, NSCL, TRIUMF, and JLab. Project description: A) Electromagnetic form factors We are studying a variety of electromagnetic properties and transitions in light p-shell nuclei, including both one- and two-body charge and current operators that include the effect of meson-exchange currents. We are now starting a program to evaluate electromagnetic form factors in nuclei with 6 to 12 nucleons. These will allow us to extract nuclear magnetic radii and Zemach moments, which provide corrections to measurements of nuclear charge distributions in muonic-atom experiments. This work is supporting experiments at Argonne's ATLAS facility, at Jefferson Lab, and at TRIUMF. We expect to use 100,000 core hours for this work in FY16. B) Weak decays of light nuclei In a related development, we are studying the weak decays of light nuclei, including beta-decay in 3H, 6He, 7Li, 8Li, 8B, 9Li and 9C and electron capture in 7Be. The lighter nuclei have been studied previously and the bulk of the experimental value is given by one-body Fermi and Gamow-Teller terms. However, these provide only half the experimental matrix element in A=8,9 nuclei, so we are working to incorporate two-body meson-exchange current contributions and to look at additional terms like weak magnetism. This work is relevant to ongoing experiments at ATLAS and at U. of Washington. We would like 80,000 core hours for this project in FY16. C) A=11,12 nuclei Extensive effort has gone into GFMC calculations of 0+ states in 12C using Intrepid and Mira, but only a few exploratory calculations of other A>10 nuclei have been made. We have made some progress on trial functions for 11B, but other cases like 11Be and 12Be remain to be studied, particularly wave functions that are "clusterized." The VMC codes for these trial functions are running efficiently using a mix of OpenMP inside nodes and MPI between nodes. We would like 60,000 cpu hours for this work in FY16. D) Cluster VMC for medium-mass nuclei In the past year we have revived an old program for cluster VMC calculations of medium-mass nuclei. A major focus has been on incorporating an optimization scheme for finding the best variational wave function parameters for a given nucleus and testing it in 4He where we can compare with our regular VMC code. We have also used the CVMC to evaluate momentum distributions in 16O and 40Ca. Our long term goal is to compute nuclear matrix elements for double-beta decay in 48Ca and for neutrino scattering on 40Ar, which is the preferred target for next-generation neutrino oscillation experiments. We would like 60,000 cpu hours to continue this work in FY16. E) Nuclear Structure with chiral effective field theory Our VMC and GFMC nuclear structure studies have been made almost exclusively with a Hamiltonian consisting of our local coordinate-space Argonne v18 two-nucleon potential and Urbana/Illinois three-nucleon potentials. Over the last decade, an alternative method of constructing nuclear Hamiltonians has been developed by others based on chiral effective field theory, but such potentials have generally been non-local momentum-space models not suitable for use with our methods. However, coordinate-space versions of these potentials are now becoming available, and a postdoc with expertise in this area is now joining. We want to test this alternate type of Hamiltonian's predictions for a full range of binding energy, electroweak transition, and other properties in the A=6-12 nuclei and will need 100,000 cpu hours in FY16 for this purpose. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Supernova_DES
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Stephen Kuhlmann Project Name: Supernova_DES Division: HEP Project title: Supernova analysis and modeling for Dark Energy Survey Associated funding: DOE/Office of Science/High Energy Physics Other Systems: 32 nodes ANL/HEP division, 50% time Science: The Dark Energy Survey is a 5-year DOE project to study cosmology, dark energy, and dark matter. It has just completed it's first year of data collection, and it discovered many hundreds of new supernova explosions in distant galaxies. The key to supernova cosmology is the measurement of the brightness of the explosion. We are determining this brightness using data packages on the LCRC cluster, as well as simulating the explosions. Project description: The project is to define the supernova cosmology uncertainties for the new Dark Energy Survey, using a combination of data analysis and parametric simulations. This project uses three software packages, all of which are compiled and running successfully at LCRC. We do not anticipate needing further packages. The SNCosmo and SNANA packages were compiled by the project members, and the MEEP package was compiled by LCRC support and is a softenv product. The use of these resources led directly to several publications in the past year, as described in the project report. The supernova light-curve fits for the supernova data set from year 1 data take 2K-coreHrs each. The second year data set is already becoming available for analysis and will eventually double this. After analysis, we determine about 10% of the raw data are good supernova candidates. For simulations, we need x10 more statistics than good data candidates to define cosmology uncertainties, using at least 10 different simulation parameters. With these numbers we estimate we need 80K coreHrs per quarter. This project will involve five members of the ANL/HEP DES collaboration. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 320000 Q1: 80000 Q2: 80000 Q3: 80000 Q4: 80000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Comp_Soft_Catalysts
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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 (carbon dioxide (CO2) and methane (CH4), in particular) and beyond into chemical feedstocks and fuels. 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 FY2016, the computational plan will continue focus on exploration the catalytic performance of different type of Ta-Hydride/POP, and early metals-based/POP 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 (i.e., 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 explore early metals based POP catalyst to test hydrogenation reactions of alkenes to alkanes. Based on our preliminary results, we expect the Ta-hydride and early metals-based reaction centers embedded on POP supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. Th e structural and electronic aspects of reactants, intermediates, transition states, and products 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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[LCRC Accounts] Project Request: Li-S_Trans
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: Ying Li Applicant's institution: ANL Applicant's division: LCF Project Name: Li-S_Trans Project title: Ion Transport in Lithium-Sulfur Solid Associated funding: Margaret Butler Postdoctoral Fellowship Other Systems: Mira-BG/Q Science: Over the last few years, the novel Li-S battery has attracted a lot of attention due to its promising potential (e.g. high capacity, low cost, good cycleability, etc.) in beyond lithium ion battery development. In contrast to Li-insertion or Li-intercalated cathode materials, the thermodynamically huge energy is released when sulfur is undergoing a series of compositional, structural and morphological changes during discharge/charge cycling, when interacted with incoming or out-flowing of lithium ions on the cathode. To date, the details of ion transport and dynamics involved in the LixS solid or LixS films that formed at the Li-S battery cathode remains elusive. As a result, a detailed understanding of the ions dynamics and transport properties of Li-S solid are necessary to account for future commercialization of this new technology. While atomistic modeling based on electronic structures methods can help to explore the basic chemistry and electronic properties of LixS solid and its interfaces at cathode, the methods have been limited to system size that cannot account for realistic dimensionality and morphologies of these LixS solid that present on the cathode. To complement to standard electronic structure studies of these LixS solids, one has to utilize the strength of classical Molecular Dynamics to look into the ion transport and dynamic properties of LixS solids with various morphologies. Project description: In this proposal, we shall only focus on two problems, i.e. (i) Li ions transport properties of LixS film with varied lithium concentration, x up to Li2S for a range of film thickness up to 50 nm (ii) effects of morphologies of Li ions transport (e.g. spherical particles vs. film configuration) with a range of lithium concentration, x up to Li2S. We will be employing Li-S force field developed by Islan, and van Duin et. al. Phys. Chem. Chem. Phys. 2015, 17, 3383 combining with LAMMPS software available at LCRC to perform MD simulation on LixS with various morphologies. According to the most updated pre-compiled version of lammps-21Feb2014, we have benchmarked up to 8,000,000 atoms LiS crystal system with 50 x 50 x 50 nm3 with room temperature (300 K) under NVT ensemble. The time to solution for this system can be reached the minimum of 3.459174 seconds/step with 512 processors using 1 OpenMP thread per MPI task on Fusion. There is no significant improvement of OpenMP threads on LAMMPS on Fusion. The strong scaling shows good scalability of LAMMPS with the current configuration. In order to fulfill the two goals of this proposal, we will (i) construct LixS film with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with film thickness d = 1, 2, 4 and 8 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS solid film (ii) construct spherical LixS particles with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with radius r = 0.5, 1.0, 2 and 4 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS particles. All of the configurations we constructed are expected to run nanoseconds to reach thermal stability in simulation. In summary, to achieve what we proposed here, we need 800,000 CPU hours. Subsequently, these theoretical prediction and findings will be validated by PI’s experimental colleagues at ANL, MIT, Pacific-Northwest National Lab and Sandia National Lab through the collaboration funded by DOE BES-JCESR. Industry partnership: N/A Project URL: Requested allocation: 499999 Q1: 0 Q2: 0 Q3: 0 Q4: 499999 Justification: Storage requirements: 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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[LCRC Accounts] Yearly Allocation Request for AWA-beam-dynamics
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Nicole Neveu Project Name: AWA-beam-dynamics Division: HEP Project title: High Accuracy Beam Dynamic Simulations Associated funding: Other Systems: Science: This project uses OPAL, a tool for charged-particle optics in accelerator structures and beam lines. In particular, we will use OPAL-T which can be used to model beam lines, linacs, rf-photo injectors and complete XFEL’s excluding the undulator. Realistic 3D beam dynamics simulations are used so that effects of couplers, vacuum pumping chambers, and other asymmetric features can be modeled. Project description: We intend to use this model to study the 3D effects of various asymmetric beamline components that cannot be accurately modeled in the usual 2D codes. Unlike 2-dimensional codes, OPAL is not restricted in the kind of geometry it can model. It is therefore possible to consider arbitrary shapes and their inclusion in beam dynamics and particle tracking calculations. Further, we plan to develop OPAL-T beyond its current capabilities to include realistic wakefield effects. Current wakefield effects are calculated with the rigid bunch approximation which is valid when the wakefield is weak and the beam is rigid. In the case of the Argonne Wakefield Accelerator (AWA) this assumption is not valid since the wakefield is very strong and the beam energy is low. The OPAL codes work very efficiently on parallel processors. It uses MPI and has demonstrated good speed-up efficiencies for over 1000 CPU's on the Cray XT5 at the Swiss Center for Scientific Computing. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 50000 Q1: 50000 Q2: 0 Q3: 0 Q4: 0 Justification: Storage requirements: Thank You, The LCRC Accounts System

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