May 2017 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 08 May '17

08 May '17

Hello, A change in allocation has been requested: Requester: njackson (Nicholas Jackson) Project: zwitterion-brushes Title: Structural Changes in Zwitterionic Brushes Description: The computational model I will use for these simulations is atomistic molecular dynamics in the GROMACS package, which is compiled on Blues and utilizes MPI parallelization to accelerate the evaluation of the time-consuming kspace electrostatics calculations. GROMACS is the ideal software package for these calculations, as previous preliminary calculations of mine on atomistic polyelectrolytes on Blues exhibit a 10-fold increase in speed relative to the popular LAMMPS code for system sizes of ~100K atoms, achieving approximately 5ns/day for a given trajectory. System sizes will be approximately ~100K atoms. I will be running my simulation at 6 salt ion concentrations, and will need to simulate 30 ns of simulation time for each trajectory to capture the relevant relaxation processes. I intend for my simulations to occupy 5 nodes. I will be the sole project member. Current: undetermined amount Justification: Requested: 170000 A specific reason has been given: Previous hours were underutilized because our experimental collaborators suddenly notified us of the need to re-do their scattering data with a finer resolution technique (RSoXS) in order to confirm their results. Consequently, our hours were not used on the intensive all-atom study described above because of our lack of confidence in the experimental results, and the amount of input time required to run such simulations. However, in the past week, supportive RSoXS results have confirmed pre-existing neutron scattering results, and we have switched our model from an all-atom model to a more coarse-grained model. The simulation inputs are ready to run (check /lcrc/project/zwitterion-brushes/zwitter/*) at no-salt, varying monovalent salt, and varying trivalent salt conditions. An increase in hours beyond 5,000 would be greatly appreciated. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 03 May '17

03 May '17

Hello, A change in allocation has been requested: Requester: mpfeifle (Mark Pfeifle) Project: pozdyn Title: Dissociation Dynamics of Primary Ozonides in Alkene Ozonolysis Description: The trajectory calculations will be carried out using a self-made driver program by one of our group members (http://tcg.cse.anl.gov/papr/codes/dint.html) It interfaces either the Gaussian 09 or Molpro 2012/2015 program packages to do the actual electronic structure calculations. One typical trajectory run (ca. 1000 time steps using 4 gradient evaluations per iteration) takes about two days on a single processor with density functional theory methods and a moderate-sized one-electron basis set (Gaussian 09). We expect to carry out around 200-300 trajectory runs to achieve statistically significant results. This has to be done for two different transition states that are kinetically relevant. The DFT calculations can be run in parallel in principle. However, according to initial tests, the parallelization efficiency is not optimal for these kind of jobs. Therefore, the quantum-chemical calculations themselves will be run as single-core jobs. Parallelization will be simply achieved by running N separate trajectory jobs on one node (e.g. N=16 for the blues machines). The computational burden within the driver routine is negligible compared to the cost of the electronic structure calculations themselves. In addition to the DFT runs, CASPT2 calculations using Molpro are planned for at least one of the transition states. These are computationally more expensive than DFT calculations, but otherwise the same considerations about parallization apply in this case, too. Presumably, only one member will work on this project. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: During data analysis, it was found that some of the trajectories are affected by a problem in the underlying quantum-chemistry calculations (erronous transition to unstable RDFT solution). These calculations are not meaningful and have to be repeated. The driver program was supplemented by a checking routine that detects and corrects such problems. Furthermore, we are planning CASPT2 trajectory calculations which have a better theoretical foundation for this reaction channel, but are computationally more expensive. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 03 May '17

03 May '17

Hello, A change in allocation has been requested: Requester: rbenedek (Roy Benedek) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling 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. Current: undetermined amount 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. Requested: 432000 A specific reason has been given: I have recently started simulations of the first discharge of LiCoO2•Li2MnO3, an advanced Li-ion-battery cathode material (work on the first charge is essentially complete). With my present allocation almost exhausted, I would greatly appreciate an additional allocation; 250K (or any fraction thereof) would be most helpful. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 02 May '17

02 May '17

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: Quantum mechanical calculations will be carried out as follows: a. Reaction pathways The themochemistry of individual reactions with detailed reaction pathways including important intermediates and transition states is the essential first step towards the understanding of the chemical transformations. This will be investigated using the suitable computational method from step a. Since the chemical transformations such as hydrogenation reactions are rather complicated and will generate many possible intermediate and product species, detailed reaction pathways and all the possible species will be calculated. c. Development of effective catalysts for hydrogenation/dehydrogenation reactions The hydrogenation reaction is the key step to convert biomass-derived oxygen-rich compounds or alkenes to fuels. The future computational studies will not only help understand the reaction mechanisms of these reactions, but also predict effective solid-state catalysts for these reactions prior to experiment. Single-site metal catalysts have well-defined structures and catalytic properties, thus the activity descriptors of these catalysts will be established based on both computational and experimental studies, and novel effective catalysts will be predicted based on the developed activity descriptors. d. Multi-functional catalysts for ring opening and hydrogenation reaction An important step of getting the diesel fuel products is to remove the unsaturated bonds and oxygens in the longer chain carbon compounds. In many cases, this step involves both ring opening (breaking C-O bond in a ring) and hydrogenation (removing oxygens). To facilitate both reactions, efficient multi-function catalysts need to be developed. An ideal catalyst would be a bimetallic nanoparticle catalyst supported on a high surface area material, in which one metal acts as an oxophilic acid to reduce the polar bond and the other metal is being a base to help produce dissociated hydrogen. Potential catalysts include intermetallic nanoparticles, as well as metal nanoparticles-zeolite catalysts. The catalytic properties will be measured by reaction energetics. The calculations of this project will include both molecular (Gaussian) and periodic calculations (VASP). For Gaussian calculations, each calculation will take 1 processor for approximately 20-40 hours. For VASP calculations, each calculation will take 64 processors for about 20 hours. Approximately 800 gaussian calculations and 300 VASP calculations are required. Thus totally about 420000 cpu hours are necessary. Current: undetermined amount Justification: Requested: 120000 A specific reason has been given: The current allocation is used up and more allocations are needed to complete the project This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 02 May '17

02 May '17

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development of Novel Heterogeneous Catalysts for Effective CO2 Conversion to Fuels Description: Previously, we have developed highly active supported Cu4 for CO2 hydrogenation to Ch3OH at low pressures (J. Am. Chem. Soc., 2015, 137 (27), 8676), as well as highly active electrocatalyst, WSe2, for the electrochemical reduction of CO2 to CO (Science. 2016, 353(6298), 467.) In the following year, we are going to focus on detailed studies of the catalytic properties of transition metal dichalcogenide nanoflakes for electrochemical CO2 reduction: 1. Modifications of the TMDC materials and their catalytic properties. Metal ion doped MoS2 and WSe2 nanoflakes are of great interest. The structural changes, electronic effects and electron transfer properties will be studied using periodic density functional theory calculations. The catalytic properties for CO2 reduction of these doped TMDC materials will be compared will the pure TMDC materials. 2. Electrochemical reduction of CO2 to hydrocarbons on TMDC nanoflakes. Previously, the computational and experimental efforts were only focused on CO2 reduction to CO. In our experimental device, the products are a mixture of CO and H2 (syn-gas), which can be used for the synthesis of hydrocarbon fuels. It would be a significant improvement of the catalytic system if CO2 can be converted directly to hydrocarbon fuels. Future computational studies will be focused on understanding the electrochemical reduction of CO2 to hydrocarbon fuels on TMDC nanomaterials, and predict effective catalytic systems prior to experiment. Reaction mechanisms and energetics will be investigated systematically for a series of TMDC materials, and the most promising catalyst system will be identified for further experimental studies. 3. The role of ionic liquids in the electrocatalysis of CO2 reduction. In our previous studies, we discovered that utilizing ionic liquids in the electrolyte system promotes the catalytic performance of the TMDC nanomaterials for CO2 reduction. However, the exact role of the ionic liquid is still unknown. In the future studies, we are going to carry out detailed computational studies to investigate the interactions between ionic liquid ions and the electrode (catalyst) active site, and the electronic effects of the ionic liquid in the electocatalytic process. Both explicit and inexplicit solvent effects will be taken into account, and the effect of external potential will be studied. A regular calculation will require 64 processors of about 10 hours of running time. Approximately 700 calculations will be carried out, and totally about 450000 cpu hours will be necessary. Current: undetermined amount Justification: Requested: 185000 A specific reason has been given: The current allocation is used up and more allocations are needed to complete the project This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 02 May '17

02 May '17

This time has been granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/2/17, 9:25 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: I exchanged email with Nicole, and suggest we approve her request for 50K in Q3. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/1/17, 3:31 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: Hello, A change in allocation has been requested: Requester: neveu (Nicole Neveu) Project: AWA-beam-dynamics Title: High Accuracy Beam Dynamic Simulations Description: The primary goal of this project is to simulate the two linear electron accelerators at the Argonne Wakefield Accelerator facility. To date, a full 3D models of the beam lines has not been simulated. Using OPAL-T and the parallel capabilities of Blues, we seek better agreement between simulations and experiment by accounting for 3D effects, space charge, coherent synchrotron radiation, and wakefields. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: Visiting the developers of the beam dynamics simulation code OPAL-T at PSI from May 22nd - May 26th. The goal is to test and run their genetic algorithm code to perform a multi-objective optimization of the AWA beam line. This will require an estimated 5k core-hours per optimization run. We would like to run a few tests while at PSI and several more after returning to ANL in order to prepare results for a paper. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 02 May '17

02 May '17

I exchanged email with Nicole, and suggest we approve her request for 50K in Q3. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/1/17, 3:31 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: Hello, A change in allocation has been requested: Requester: neveu (Nicole Neveu) Project: AWA-beam-dynamics Title: High Accuracy Beam Dynamic Simulations Description: The primary goal of this project is to simulate the two linear electron accelerators at the Argonne Wakefield Accelerator facility. To date, a full 3D models of the beam lines has not been simulated. Using OPAL-T and the parallel capabilities of Blues, we seek better agreement between simulations and experiment by accounting for 3D effects, space charge, coherent synchrotron radiation, and wakefields. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: Visiting the developers of the beam dynamics simulation code OPAL-T at PSI from May 22nd - May 26th. The goal is to test and run their genetic algorithm code to perform a multi-objective optimization of the AWA beam line. This will require an estimated 5k core-hours per optimization run. We would like to run a few tests while at PSI and several more after returning to ANL in order to prepare results for a paper. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 01 May '17

01 May '17

Hello, A change in allocation has been requested: Requester: neveu (Nicole Neveu) Project: AWA-beam-dynamics Title: High Accuracy Beam Dynamic Simulations Description: The primary goal of this project is to simulate the two linear electron accelerators at the Argonne Wakefield Accelerator facility. To date, a full 3D models of the beam lines has not been simulated. Using OPAL-T and the parallel capabilities of Blues, we seek better agreement between simulations and experiment by accounting for 3D effects, space charge, coherent synchrotron radiation, and wakefields. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: Visiting the developers of the beam dynamics simulation code OPAL-T at PSI from May 22nd - May 26th. The goal is to test and run their genetic algorithm code to perform a multi-objective optimization of the AWA beam line. This will require an estimated 5k core-hours per optimization run. We would like to run a few tests while at PSI and several more after returning to ANL in order to prepare results for a paper. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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