February 2013 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 27 Feb '13

27 Feb '13

Hello, A change in allocation has been requested: Requester: bair (Ray Bair) Project: nano-soft-assembly Title: Modeling Self Assembly in Nanostructured Soft Materials Description: Our work targets the molecular and mesoscale regimes, with resolution ranging from 1 nm to several m, where structured morphologies emerge from a balance of entropic forces, enthalpic forces, and interfacial interactions with the environment. Specifically, we will be developing and testing Theoretically Informed Coarse Grained (TICG) simulation strategies for study of emergent structures and dynamics in structured polymers, liquid crystals, and hybrid organic-inorganic composites. This includes advanced-sampling simulation algorithms for atomistic or particle-based TICG simulations of nanostructured self-assembling materials and complex fluids. The algorithms and code will take advantage of parallel computing capabilities at both LCRC and ALCF. The proposed theoretical and computational formalism will be capable of describing dynamic processes. It will offer a number of attractive features, including the ability to describe large, fully three-dimensional realizations of the materials of interest and their dynamics while incorporating entanglements, hydrodynamic effects, and thermal fluctuations, and it will serve as a screening and design tool that will allow users to focus on promising materials combinations, and to interpret large amounts of high throughput data efficiently. Current: undetermined amount Justification: Requested: 180000 A specific reason has been given: Requested: March +25,000, April-Sept +160,000 Fusion is ideally suited to performing mid-sized parallel simulations; here we explain recent work we have done which has benefited from use of the Fusion cluster. To date, my investigations with fusion have involved two sets of investigations for coarse-grained molecular dynamic models: large classical molecular dynamics simulations, and parallel enhanced sampling techniques. I have utilized parallel molecular dynamics to investigate a model of smectic liquid crystalline elastomers, demonstrating the first model able to capture the polydomain–monodomain transition at molecular scale. To do this, long simulation times of N = 80,000 cross-linked Gay–Berne particles were needed, necessitating parallelization across multiple nodes. Further, I have investigated the interactions of nanocolloidal particles solvated in liquid crystals, or at the surface of liquid-crystalline droplets, with an eye toward self-assembly applications. It is known that small nanoparticles or impurities such as lipids, will segregate to liquid crystalline defects, with an affinity depending on their size and anchoring (surface–LC) interactions. I aim to establ ish rigorously the origin of these forces, and the magnitude one might expect for particulate inclusions of varying anchoring potential. This is facilitated greatly through enhanced sampling techniques such as multiple-walker metadynamics and umbrella sampling. These techniques benefit from the ability to run multiple simultaneous copies, communicating information about system configurations or applied energetic bias. Each system in this case takes up a single node, with 8–25 communicating simulations on the cluster. Two manuscripts have come out of this work, with two more in preparation. The work in progress relies on the continuing presence of resources such as Fusion to enable parallel enhanced-sampling calculations. I am in the process of calculating nanoparticle potentials of mean force within LC droplets, where the long relaxation times and deep energy wells necessitate these techniques. With continued presence on Fusion, I intend also to perform calculations of surfactant driven phase transition dynamics within LC droplets. Additionally, I am involved in work to develop an exciting new method for polymers in electrohydrodynamic flows that will benefit from access to the fast processors on the Fusion cluster. • “Modeling the polydomain-monodomain transition of liquid crystal elastomers,” J. K. Whitmer, Raj Shekhar, T. F. Roberts, N. L. Abbott and J. J. de Pablo. Physical Review E 87, 020502(R) (2013). • “Liquid-Crystal Mediated Nanoparticle Interactions and Gel Formation,” J. K. Whit- mer, A. A. Joshi, T. F. Roberts and J. J. de Pablo. Journal of Chemical Physics, submitted (2013). • “Particle–Defect interactions in Liquid-Crystal Nanodroplets,” J. K. Whitmer, J. C. Armas-Perez, A. A. Joshi, T. F. Roberts and J. J. de Pablo. in preparation (2013). • “Nanoparticle solvation in liquid crystal phases,” J. K. Whitmer, J. C. Armas-Perez, A. A. Joshi, T. F. Roberts and J. J. de Pablo. in preparation (2013). 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 Request: FaddeevSRG
by accounts＠lcrc.anl.gov 25 Feb '13

25 Feb '13

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: Lucas Platter Applicant's institution: ANL Applicant's division: PHY Project Name: FaddeevSRG Project title: Few-Body Calculations for Nuclear Physics Associated funding: DOE ONP Other Systems: Science: Few-Body calculations play an important role in nuclear physics. They allow to fix parameters of three-body forces that are relevant in the description of nuclear structure such as the position of the neutron drip line. This project aims at fixing these parameters through different calculations such as scattering and decay calculations for three-nucleon systems. Furthermore, a similarity renormalization group transformation of the three-nucleon Hamiltonian is aspired to soften the interaction which is beneficial for nuclear structure calculations that use discrete bases expansions. Project description: I expect that one or two people will work on the project. We will use c codes that are currently multithreaded (openmp) and that will be extended to hybrid level (openmp/mpi) in the near future. The code is running with available libraries on fusion (gsl and mkl). The techniques used in the code are standard: matrix inversion diagonalization w/ Arnoldi coupled ordinary differential equations I expect that we will need maximally 10 nodes for a single run when the code has been extended to use mpi. Project URL: Requested allocation: 100000 Q1: 20000 Q2: 20000 Q3: 30000 Q4: 30000 Justification: 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] Project Allocation Request
by accounts＠lcrc.anl.gov 22 Feb '13

22 Feb '13

Hello, A change in allocation has been requested: Requester: ssom (Sibendu Som) Project: cfd_enginemodeling Title: Computation Fluid Dynamics Modeling of Diesel Engine Processes Description: The project is divided into three major phases: 1)Cavitation modeling: A two-phase cavitation modeling approach using the homogeneous relaxation method will be developed and implemented in CONVERGE. Extensive validation of the new model will be performed against experimental data available in literature. 2)Spray Modeling: Traditional Eulerian-Lagrangian spray modeling approaches are hampered by the fact that the results are not grid-independent. Grid-convergent spray modeling approaches will be developed and validated against experimental data from the Engine Combustion Network. The simulations will be performed in a constant volume combustion vessel since it is a more effective crucible for model validation 3)Turbulence Modeling: Traditionally engine simulations have been performed using the Reynolds Average Navier Stokes Equations (RANS) approach. RANS employs filtering in time to derive the governing equations for the mean state. Turbulent interactions over the full range of dynamic scales are averaged to make the calculations affordable for engineering analysis. Only the largest energy containing features in a flow are resolved and no information exists to describe broadband small-scale interactions. Thus, computational requirements for RANS are relatively low and the most affordable. However, case-by-case calibration of models is required, and stochastic processes such as cycle-to-cycle variations cannot be captured in RANS. Large Eddy Simulation (LES) directly resolves the large scale unsteady motions that account for the bulk spatial transportation, while smaller scales of the flow are removed through a filtering operation and treated by using subgrid scale (SGS) models fo r reduced computational cost. By resolving the large-scale turbulence, LES can significantly improve the accuracy of flow predictions compared to RANS. A dynamic structure based LES model will be developed and the results will be compared against RANS. The CONVERGE software has been observed to scale well up to 96 processors and full-cycle engine simulations. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: Several cases that we had planned crashed hence we do not have results necessary fr the paper. It will be great to have some more allocations 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 Request: LES-sprays
by Bair, Raymond A. 20 Feb '13

20 Feb '13

We approved it, and the parameters look right. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 2/20/13 3:34 PM, "John Valdes" <valdes(a)mcs.anl.gov> wrote: >Do we approve this project? This is the one requested by Sibendu for >the Cummins collaborators. To approve and create this project, I need >to know: > > Project Priority: (3?) > Category/Subcat: (Engineering Apps/Transportation?) > Point of Contact: (Shashi Aithal?) > Q2 Allocation: (77K or 65K or some other amount?) > >With the standard scaling for priority 3 projects requesting > 100K/year >(50K/half-year) that we applied this FY, their half year (Q2, at this >point) allocation would be: > > 0.70*(half-year-request - 50K) + 50K = 0.70*(77K - 50K) + 50K = 65.4K > >That's not much different from their full Q2 request, so we could just >give them the full 77K they're asking for. > >Please respond back to this list (allocations-admins(a)lcrc.anl.gov) >with your decision. DO NOT forward this to lcrc-support(a)lcrc.anl.gov >or lcrc-core(a)lcrc.anl.gov or to us individually. The Reply-To: header >is already set to this list, so simply replying to this email will >send it to the right destination. :) > >John > >On Fri, Feb 15, 2013 at 01:42:59PM -0600, accounts(a)lcrc.anl.gov wrote: >> 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: Sibendu Som >> Applicant's institution: ANL >> Applicant's division: Energy Systems >> Project Name: LES-sprays >> Project title: LES modeling for diesel spray and engine >>simulations >> Associated funding: DOE - Office of Vehicle Technologies >> Other Systems: Convergent Science Inc., Cummins Engine >>Company >> Science: With the use of parallel processing and >>highly-scalable CFD solvers, Large Eddy Simulation (LES) is becoming an >>increasingly practical technique for modeling the turbulent flow in >>internal combustion engines. Recently we have shown that LES can provide >>good qualitative and quantitative comparisons to instantaneous engine >>spray measurements since it directly resolves the large scales in the >>flow field. While LES can offer higher fidelity solutions compared to >>the more traditional Reynolds-Averaged Navier-Stokes (RANS) methods, a >>grid-convergent implementation is necessary to have confidence that the >>important flow structures are adequately resolved. LES also offers >>potential to capture ???cycle-to-cycle??? variations which are generally >>damped out in a RANS approach. ???Cycle-to-cycle??? variations are >>commonly observed in both diesel and spark ignited engines. The proposed >>objectives of this project are aimed at further enabling the predictive >>simu > la >> tions of internal combustion engines using high-fidelity LES models. >>The LES turbulence model developments will be performed using the >>commercial code called CONVERGE in collaboration with the developers of >>the code. This tool is being used by several transportation OEMs such as >>Caterpillar Inc., Chrysler LLC., Cummins Inc., Ford Motor Company, etc. >>Hence, these developments in LES turbulence modeling will readily >>facilitate predictive simulations of the internal combustion engines. >> Project description: The project is divided into four major tasks >>to be performed in 3 years in collaboration with Convergent Science >>Inc., and Cummins Engine Company: >> >> Task 1: An one equation non-viscosity dynamic structure model large >>eddy simulation (LES) based turbulence modeling approach will be >>implemented in CONVERGE. Grid-convergence on critical spray parameters >>will be evaluated with the implemented LES models for non-evaporating >>and evaporating diesel sprays. Different flavors of LES models such as >>dynamic structure and Smagorinsky will be compared against RANS approach >>and without any sub-grid scale (SGS) model. >> >> Task 2: This task will focus on extending the LES spray modeling >>approach for performing combustion simulations. Grid-convergence of LES >>combustion simulations will be assessed and recommendations will be >>provided minimum grid-sizes keeping in mind run-time vs. accuracy for >>LES modelers. >> >> Task 3: The above tasks will benchmark LES approach for full-cycle >>engine simulations. The recommended minimum cell sizes will be >>implemented for performing engine simulations. Cycle-to-cycle variations >>will be captured using the LES approach. Validation of the engine >>simulations will be performed against experimental data available in >>literature. >> >> Task 4: Since LES requires small resolutions the wall-clock times for >>the above tasks will be large. In general, such high wall-clock times >>are not affordable in the industry. The last task will be focus on >>further improving the SGS models to obtain flow structures even at >>coarser resolutions. >> >> The specific methods used for the multiphase, reacting flow simulations >>with moving boundaries will include: >> 1) Finite volume schemes >> 2) LES (dynamic structure) and RANS turbulence models used >> 3) Detailed chemical kinetic models for diesel fuels >> 4) CONVERGE software is being used - ~500 licenses available >> 5) Scales well up-to 128 processors >> 6) Detailed spray models used for different spray processes >> Project URL: >>http://www.transportation.anl.gov/engines/multi_dim_model_home.html >> Requested allocation: 497000 >> Q1: 0 >> Q2: 77000 >> Q3: 210000 >> Q4: 210000 >> Justification: >> >> >> 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 > >> _______________________________________________ >> allocations-admins mailing list >> allocations-admins(a)lists.lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: LES-sprays
by John Valdes 20 Feb '13

20 Feb '13

Do we approve this project? This is the one requested by Sibendu for the Cummins collaborators. To approve and create this project, I need to know: Project Priority: (3?) Category/Subcat: (Engineering Apps/Transportation?) Point of Contact: (Shashi Aithal?) Q2 Allocation: (77K or 65K or some other amount?) With the standard scaling for priority 3 projects requesting > 100K/year (50K/half-year) that we applied this FY, their half year (Q2, at this point) allocation would be: 0.70*(half-year-request - 50K) + 50K = 0.70*(77K - 50K) + 50K = 65.4K That's not much different from their full Q2 request, so we could just give them the full 77K they're asking for. Please respond back to this list (allocations-admins(a)lcrc.anl.gov) with your decision. DO NOT forward this to lcrc-support(a)lcrc.anl.gov or lcrc-core(a)lcrc.anl.gov or to us individually. The Reply-To: header is already set to this list, so simply replying to this email will send it to the right destination. :) John On Fri, Feb 15, 2013 at 01:42:59PM -0600, accounts(a)lcrc.anl.gov wrote: > 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: Sibendu Som > Applicant's institution: ANL > Applicant's division: Energy Systems > Project Name: LES-sprays > Project title: LES modeling for diesel spray and engine simulations > Associated funding: DOE - Office of Vehicle Technologies > Other Systems: Convergent Science Inc., Cummins Engine Company > Science: With the use of parallel processing and highly-scalable CFD solvers, Large Eddy Simulation (LES) is becoming an increasingly practical technique for modeling the turbulent flow in internal combustion engines. Recently we have shown that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. While LES can offer higher fidelity solutions compared to the more traditional Reynolds-Averaged Navier-Stokes (RANS) methods, a grid-convergent implementation is necessary to have confidence that the important flow structures are adequately resolved. LES also offers potential to capture ???cycle-to-cycle??? variations which are generally damped out in a RANS approach. ???Cycle-to-cycle??? variations are commonly observed in both diesel and spark ignited engines. The proposed objectives of this project are aimed at further enabling the predictive simula > tions of internal combustion engines using high-fidelity LES models. The LES turbulence model developments will be performed using the commercial code called CONVERGE in collaboration with the developers of the code. This tool is being used by several transportation OEMs such as Caterpillar Inc., Chrysler LLC., Cummins Inc., Ford Motor Company, etc. Hence, these developments in LES turbulence modeling will readily facilitate predictive simulations of the internal combustion engines. > Project description: The project is divided into four major tasks to be performed in 3 years in collaboration with Convergent Science Inc., and Cummins Engine Company: > > Task 1: An one equation non-viscosity dynamic structure model large eddy simulation (LES) based turbulence modeling approach will be implemented in CONVERGE. Grid-convergence on critical spray parameters will be evaluated with the implemented LES models for non-evaporating and evaporating diesel sprays. Different flavors of LES models such as dynamic structure and Smagorinsky will be compared against RANS approach and without any sub-grid scale (SGS) model. > > Task 2: This task will focus on extending the LES spray modeling approach for performing combustion simulations. Grid-convergence of LES combustion simulations will be assessed and recommendations will be provided minimum grid-sizes keeping in mind run-time vs. accuracy for LES modelers. > > Task 3: The above tasks will benchmark LES approach for full-cycle engine simulations. The recommended minimum cell sizes will be implemented for performing engine simulations. Cycle-to-cycle variations will be captured using the LES approach. Validation of the engine simulations will be performed against experimental data available in literature. > > Task 4: Since LES requires small resolutions the wall-clock times for the above tasks will be large. In general, such high wall-clock times are not affordable in the industry. The last task will be focus on further improving the SGS models to obtain flow structures even at coarser resolutions. > > The specific methods used for the multiphase, reacting flow simulations with moving boundaries will include: > 1) Finite volume schemes > 2) LES (dynamic structure) and RANS turbulence models used > 3) Detailed chemical kinetic models for diesel fuels > 4) CONVERGE software is being used - ~500 licenses available > 5) Scales well up-to 128 processors > 6) Detailed spray models used for different spray processes > Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html > Requested allocation: 497000 > Q1: 0 > Q2: 77000 > Q3: 210000 > Q4: 210000 > Justification: > > > 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 > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Request: LES-sprays
by accounts＠lcrc.anl.gov 15 Feb '13

15 Feb '13

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: Sibendu Som Applicant's institution: ANL Applicant's division: Energy Systems Project Name: LES-sprays Project title: LES modeling for diesel spray and engine simulations Associated funding: DOE - Office of Vehicle Technologies Other Systems: Convergent Science Inc., Cummins Engine Company Science: With the use of parallel processing and highly-scalable CFD solvers, Large Eddy Simulation (LES) is becoming an increasingly practical technique for modeling the turbulent flow in internal combustion engines. Recently we have shown that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. While LES can offer higher fidelity solutions compared to the more traditional Reynolds-Averaged Navier-Stokes (RANS) methods, a grid-convergent implementation is necessary to have confidence that the important flow structures are adequately resolved. LES also offers potential to capture “cycle-to-cycle” variations which are generally damped out in a RANS approach. “Cycle-to-cycle” variations are commonly observed in both diesel and spark ignited engines. The proposed objectives of this project are aimed at further enabling the predictive simula tions of internal combustion engines using high-fidelity LES models. The LES turbulence model developments will be performed using the commercial code called CONVERGE in collaboration with the developers of the code. This tool is being used by several transportation OEMs such as Caterpillar Inc., Chrysler LLC., Cummins Inc., Ford Motor Company, etc. Hence, these developments in LES turbulence modeling will readily facilitate predictive simulations of the internal combustion engines. Project description: The project is divided into four major tasks to be performed in 3 years in collaboration with Convergent Science Inc., and Cummins Engine Company: Task 1: An one equation non-viscosity dynamic structure model large eddy simulation (LES) based turbulence modeling approach will be implemented in CONVERGE. Grid-convergence on critical spray parameters will be evaluated with the implemented LES models for non-evaporating and evaporating diesel sprays. Different flavors of LES models such as dynamic structure and Smagorinsky will be compared against RANS approach and without any sub-grid scale (SGS) model. Task 2: This task will focus on extending the LES spray modeling approach for performing combustion simulations. Grid-convergence of LES combustion simulations will be assessed and recommendations will be provided minimum grid-sizes keeping in mind run-time vs. accuracy for LES modelers. Task 3: The above tasks will benchmark LES approach for full-cycle engine simulations. The recommended minimum cell sizes will be implemented for performing engine simulations. Cycle-to-cycle variations will be captured using the LES approach. Validation of the engine simulations will be performed against experimental data available in literature. Task 4: Since LES requires small resolutions the wall-clock times for the above tasks will be large. In general, such high wall-clock times are not affordable in the industry. The last task will be focus on further improving the SGS models to obtain flow structures even at coarser resolutions. The specific methods used for the multiphase, reacting flow simulations with moving boundaries will include: 1) Finite volume schemes 2) LES (dynamic structure) and RANS turbulence models used 3) Detailed chemical kinetic models for diesel fuels 4) CONVERGE software is being used - ~500 licenses available 5) Scales well up-to 128 processors 6) Detailed spray models used for different spray processes Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Requested allocation: 497000 Q1: 0 Q2: 77000 Q3: 210000 Q4: 210000 Justification: 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] Project Allocation Request
by accounts＠lcrc.anl.gov 05 Feb '13

05 Feb '13

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM Title: Modeling Battery Materials (MBM) Description: We propose to investigate the above mentioned properties (SEI formation, structure, Li transport, and reactions at the interface) on model systems using density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP) currently available on FUSION. We have performed several studies of system size/shape dependence Li diffusion through defects in graphite/graphene as well as EC (solvent molecules) interaction with Au(111) and Cu(111) surfaces as part of this project (MBM) using the initial allocated time on Fusion. Recent results suggest that not only EC molecule but reduced (EC+Li) molecule in both open and closed ring configurations should be considered to investigate the SEI growth on Au, Cu and Sn surfaces. Further studies will require adding up to 3 EC (and ECLi) molecules to the most stable adsorbed configurations on Au,Cu and Sn. Frequency calculations will be performed on the resulting most stable configurations to link to the SFG experimental work performed by our EFRC collaborators at UIUC. Also within our EFRC work on battery materials and in collaboration with the experimental group at NU, we will continue to investigate the origin of capacity dependence on the electronic properties of carbon nanotubes (CNT) (We have just started some preliminary calculations on these systems). In this part of the project we will investigate the binding of Li to CNT(20,0) and CNT(11,11) (~1.5 nm diameter 240 and 220 C atoms, respectively) pristine surfaces as well as partially covered CNT surfaces (for example OH) resulting from mild acid treatments of the CNTs. Current: undetermined amount Justification: The study of solvent molecules interaction with surfaces with frequency calculations will require the investigation of about 20 different configurations per solvent molecule and surface models. For each couple solvent/surface system about 50000 hours would be needed, we anticipate the investigation of EC/Au, EC/Cu, EC/Sn as well as ECLi/Au, ECLi/Cu and ECLi/Sn systems and adding at least one EC (or ECLi) to the most stable configuration for each system above to model the initial SEI growth. We will need about 500000 core hours would be necessary to complete this part of the project. The work on CNTs will require a total of 300000 core hours, Several Li coverage values will be considered (4 values: 0 limit, 0.1, 0.2, 0.5) on each CNT, other configurations of Li inside the CNTs will also be considered. Li binding between Metallic-Semiconducting (M-S), M-M, S-S, CNT pairs will be investigated. A total of about 800000 core hours would be needed to complete this project. Requested: 100000 A specific reason has been given: We have ran out of allocation time on Fusion this week (project MBM: Modeling Battery Materials). Both the systems under investigation and the simulation studies increased in size rather unexpectedly (additional configurations and screening studies). We would like to ask for an additional allocation time (100000 hours) on Fusion for this period, to be able to continue our investigations on these important projects (Voltage Fade and Solid Electrolyte Interphase studies). This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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