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

New LCRC report submitted for UNEDF_Optimization
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for Li-S_Sol
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=Li-S_Sol

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New LCRC report submitted for MHK
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for Irridates
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for Comp_Nanocatalysis
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for Comp_Soft_Catalysts
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for Comp_Nanocatalysis
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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New LCRC report submitted for LAOnSTO
by support＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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

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[LCRC Accounts] Yearly Allocation Request for MD_FeCr
by accounts＠lcrc.anl.gov 31 Aug '15

31 Aug '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Yinbin Miao Project Name: MD_FeCr Division: NE Project title: Molecular Dynamics Simulation of Radiation-induced Microstructural Modifications in Fe-Cr Alloys Associated funding: DoE Other Systems: None Science: Fe-Cr based alloys are regarded as the most important structural materials in both current and prospective nuclear reactors, mainly due to their exceptional radiation tolerance and high-temperature properties. In the extreme conditions such as elevated temperatures and high neutron flux, materials experience a series of modifications at microstructural level. As a result, the macroscopic mechanical and thermal properties are compromised. In order to better understand the fundamentals and mechanisms of these radiation-induced microstructural modifications in Fe-Cr based alloys, Molecular dynamic simulations are proposed to be performed to investigate the defects caused by radiation at atomic level. This effort will provide important information that would guide the development of advanced Fe-Cr based alloys that can be applied for next-generation nuclear systems. Project description: In this proposed project, molecular dynamics simulation will be used to investigate the microstructural modifications induced by irradiation. LAMMPS code will be used to realize the MD simulation. Multiple embedded atom method potentials will be used. The results will be compared with the experimental post-irradiation examination (PIE) data I or my group members collected or will collect in another DoE funded project. LAMMPS is based on the fundamental Newton mechanics to predict the behaviors of each atom in a system containing up to millions of atoms. The positions and velocities of all the atoms along with their interactions are captured by the code. A typical system contains one million atoms and will be simulated up to 10 ns with a time step of 1 fs. MPI was used to enhance the parallel efficiency for LAMMPS code. The same code has been run on both LCRC clusters and the Taub cluster in University of Illinois, for similar objectives in other classes of materials. For the calculation, a typical run will need around 4 to 8 nodes for approximately 24 hours. This project will only involve one user. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 1000000 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: The code used in this project, LAMMPS, is a well-developed and well-maintained MPI-based parallel code. The code is actively updated and supported by Sandia National Lab. The code has been widely used by the molecular simulation community. The efficiency has been widely tested and accepted. Details can be found in the following link: http://lammps.sandia.gov/bench.html. Storage requirements: 1TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LiBattModeling
by accounts＠lcrc.anl.gov 31 Aug '15

31 Aug '15

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: First principles local-density-functional-theory methods are applied to calculate physical and electrochemical properties of lithium-ion-battery-electrode materials. This work complements an experimental program in the Battery Department of CSE to develop high capacity, high energy density cathode materials. Project description: The Battery Materials Team of Michael Thackeray (CSE Division of ANL) is synthesizing composite lithium-ion-battery cathode materials that include both layered and spinel components, to identify compositions that yield high energy density and low voltage fade on cycling. First principles simulations at the GGA+U level of density functional theory will be performed to provide additional focus to this effort, and better understand the properties of such composite materials. Computational unit cells with up to a few hundred atoms will be constructed with alternating stripes of either layered or spinel character. This approach is a generalization of our recent simulations for layered-layered composites. Both layered-spinel (LiMO2-LiM2O4, with M=Ni,Co,Mn) and layered-layered-spinel (Li2MnO3-LiMO2-LiM2O4) materials will be addressed. Particular attention will be given to the Co-based spinels (Li2Co2O4 and LiCo2O4), because of their high energy densities and s tability. The focus will be to elucidate structural stability during the first cycle. The simulations will help determine the extent to which lithium can be extracted from the structure during the first charge without causing the close-packed oxygen sublattice to become unstable, or migration of transition metal ions between layers. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 500000 Q1: 100000 Q2: 100000 Q3: 150000 Q4: 150000 Justification: I have previously run First Principles Molecular Dynamics with VASP for cells of similar size to those proposed for FY16. The simulations are efficient enough to yield useful results with the allocation requested. Storage requirements: Thank You, The LCRC Accounts System

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