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

New LCRC report submitted for ControlAlgs4CAVs
by support＠lcrc.anl.gov 16 Aug '16

16 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=ControlAlgs4C…

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New LCRC report submitted for ControlAlgs4CAVs
by support＠lcrc.anl.gov 16 Aug '16

16 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=ControlAlgs4C…

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New LCRC report submitted for ControlAlgs4CAVs
by support＠lcrc.anl.gov 16 Aug '16

16 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=ControlAlgs4C…

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[LCRC Accounts] Yearly Allocation Request for LiBattModeling
by accounts＠lcrc.anl.gov 10 Aug '16

10 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: LiBattModeling Division: CSE Project title: Lithium-Ion Battery Electrode Modeling Associated funding: Battery Materials Research Program, Office of Vehicle Technologies, U. S. Department of Energy Other Systems: NERSC (about 400K core hrs.) Science: We apply first-principles (density functional theory) techniques to investigate candidate lithium-ion-battery cathode materials. Our recent efforts address primarily lithium-rich transition metal (particularly Ni, Mn, and Co) oxides with layered structures. The objective is to identify high energy-density and low (voltage and capacity) fade compositions and structures. This modeling effort complements the experimental program led by Michael Thackeray and Jason Croy in the Battery Department of the CSE Division, ANL. Project description: We are performing simulations to elucidate the behavior of cathode materials that are candidates for use in next generation batteries for electrical vehicles. We are interested particularly in identifying structures that would help control voltage fade, a degradation process that prevents commercial use of an otherwise attractive class of materials, the lithium-rich layered oxides. Our previous simulations on the Li-rich layered oxides have addressed bulk behavior exclusively. Transformations of the atomic structure near the cathode surface (or interface with the electrolyte) during the first charge, however, appear critical to the processes that lead to voltage fade upon cycling. It is therefore reasonable to suppose that voltage fade cannot be effectively controlled without suppressing the surface (or interface) instabilities during the first charge, particularly the loss of oxygen. In the proposed work for FY17, we intend to explore the effectiveness of some approaches to suppress first-charge instabilities, such as surface doping or coating to stabilize the surface. We envision a treatment that limits the computational cell size to at most a few hundred atoms. We plan to simulate a slab oriented parallel to the crystallographic layers of xLi2(1-f)MnO3•(1-x)LiyMO2. The slab will be constructed with 2n+1 layers in such a way that the top and bottom surfaces are essentially identical. A slab with n=8, for example, would comprise 9 bulk-like layers (center of slab) and 8 near-surface layers. Initially, static calculations will be performed (with x=1), to estimate the energy of surface segregation of candidate dopants, such as Ru, V, and Ti for Mn in Li2MnO3. This will establish whether suitable polyvalent dopants are available that would tend to suppress oxygen loss at the cathode surface. Slabs will then be constructed that include near-surface dopant substitution for Mn. The stability of the doped slab relative to an undoped one will be explored with static and dynamical (first-principles molecular dynamics). The objective of this work to identify dopants that tend to stabilize the structure during the first charge, and therefore appear promising for experimental investigation. Besides doping, another approach to stabilization during the first charge is to apply a coating to the cathode surface. An attractive coating material is the spinel LiMn3/2Ni1/2O4, which is stable at high voltage. We will construct a slab in which the outer layers form an LiMn3/2Ni1/2O4 coating on Li2MnO3. Static and dynamical simulations will be performed to ascertain the stability during first charge of this model of a coated particle. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: We have previously performed dynamical simulations with VASP for bulk materials. In FY17, we intend to extend those simulations to a slab geometry, to investigate surface properties. More CPU time will be required, but the simulation algorithms in VASP are expected to be no less efficient for the slab than for the bulk. Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for support
by accounts＠lcrc.anl.gov 10 Aug '16

10 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Blaas Project Name: support Division: LCRC Project title: Systems administration tasks on the LCRC Cluster(s). Associated funding: Other Systems: Science: Testing to support scientists Project description: NA Industry partnership: Project URL: http://www.lcrc.anl.gov/ Current FY Hours Used: undetermined amount New FY Requested allocation: 32000 Q1: 8000 Q2: 8000 Q3: 8000 Q4: 8000 Justification: Storage requirements: 1TB Thank You, The LCRC Accounts System

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New LCRC report submitted for LAOnSTO
by support＠lcrc.anl.gov 10 Aug '16

10 Aug '16

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

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New LCRC report submitted for LAOnSTO
by support＠lcrc.anl.gov 10 Aug '16

10 Aug '16

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

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[LCRC Accounts] Yearly Allocation Request for DMDOHEMA_1
by accounts＠lcrc.anl.gov 08 Aug '16

08 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Baofu Qiao Project Name: DMDOHEMA_1 Division: CSE Project title: Metal Ion Transport through Nano-Structured Lipophilic Systems: Atomistic MD Simulations Associated funding: DOE-BES Other Systems: Science: The interactions and transport mechanisms of metal ions through nano-structured soft matter systems is woefully lacking in fundamental understanding. Such systems are imported in a huge range of applications, such as: extractive separations; forming meso-porous catalytic supports; nano-particle synthesis; life-mimicking systems; etc. Understanding multi-scale structures and interactions is key to developing these important applications and is at the forefront of meso-science. However, soft-matter systems containing coordinating metal ions are notoriously difficult to probe structurally, with the best techniques being synchrotron SAXS and EXAFS giving information on the atomic metal-centric scale and supramolecular scale, respectively. Interpreting such experimental data from these complex systems can give a general idea of coordination environment and the morphology of the supramolecular solvent. However, in order to gain a truly multi-scale understanding with atomi c resolution, we must couple these experimental data with MD simulations, which can be done conveniently and powerfully by directly fitting SAXS and EXAFS data with the simulated systems. This methodology will provide a breakthrough in new fundamental insights into the structural complexity of metal ion – soft matter systems. Project description: In the last one year, large-scale atomistic molecular dynamics (MD) simulations were performed using the LCRC cluster. In the simulations, we were aiming to couple computer simulations with synchrotron X-ray scattering technique to understand the aggregation behaviors of lanthanide metal-bearing systems. These systems root their significant role in the refinery of lanthanide metals using the solvent extraction technique. We have shown the large-scale MD simulations are able to reproduce the X-ray scattering data (e.g., SAXS). Consequently, the experimental structural feature could be inferred from the simulation structures. Moreover, the energetics which drive the metal transport from aqueous phase to organic phase have been explained. We have published two papers, and submitted one paper. We are currently preparing some manuscripts, which will be submitted soon. Detailed discussion have been provided in the progress report. In the coming facial year, we are aiming to study two projects. In the first project, we are planning to study the interfacial behavior of alcohol at water-organic interface. The role of water-organic interface for the metal separations in the solvent extraction process is still unknown to us. In the present project, we are studying a simple model system of alcohol/water/organic biphasic solution. We are aiming to study the surface activity of alcohol molecules at water-organic interface. Alcohol molecular was sometimes used as co-extractant to enhance the transport kinetics of metal from aqueous phase to organic phase. In our preliminary simulations using the classical pairwise CGenFF force field, the aggregation of alcohol was observed to form a monolayer at the water-dodecane biphasic solution. More interestingly, a second layer of alcohol is also observed in some systems, even though it is relatively very weak. This suggests that the alcohols are preorganized into an asy mmetric bilayer at the water-organic interface, which might explain the elevated extraction kinetics of metal transport across the interface. Such an asymmetric bilayer has never been reported to the best of our knowledge. In the coming facial year, we are aiming to run MD simulations using polarizable force field. These polarizable force field simulations will be used to double check the influences of the simulations force field. In these project, polarizable molecular dynamics (MD) simulations will be performed using the Drude force field. Drude force field has been well developed for simple systems as in the present project. We will run the simulations using the NAMD simulation package. The NAMD package supports Drude force field, and scales well up to thousands of CPUs. High impact publications are expected based on the novel finding, and its significance in both the fundamental research and technical application. In the second project, we are aiming to continue our existing project to study the surface feature of metallate (platinum group metal). In collaboration with the SFG experiments led by Dr. Ahmet Uysal (Assistant Chemist at CSE), we are aiming to study the surface aggregation feature of different metallate (i.e, PtCl62- and PdCl42-), and understand their roles of in metallate separation. We have obtained some results. And Some more simulations are planned to complete the project. Some papers are expected when appropriate. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 0 Q2: 0 Q3: 50000 Q4: 50000 Justification: Note that this account (DMDOHEMA_1) was very recently granted 200,000 CPU hours. Therefore, I am not asking for the allocation for the first two quarters. Storage requirements: 1TB storage is large enough for our project. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Materials_Genome_SCs
by accounts＠lcrc.anl.gov 08 Aug '16

08 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Antia Sanchez Botana Project Name: Materials_Genome_SCs Division: MSD Project title: Materials Genome Approach for Discovery of HTS Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science Other Systems: Science: This project uses density functional theory-based methods to predict both the crystal and electronic structures of candidate correlated electron materials and high temperature superconductors. Our goal will be to provide a survey and database of potential correlated electron materials, with the capability to identify trends, project promising directions and explore competing orders giving rise/enhancing superconductivity. Project description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for Materials_Genome_SCs
by support＠lcrc.anl.gov 08 Aug '16

08 Aug '16

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

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