Hello, A change in allocation has been requested: Requester: bnarayanan (Badri Narayanan) Project: LiSx Title: Solvation dynamics of lithium polysulfide species in sparingly solvating electrolytes Description: The first set of simulations will employ ab-initio molecular dynamics to identify the solvation structure around various LiSx species in numerous electrolyte systems. Three LiSx species: 1) S8, 2) Li2S8, and 3) Li2S6 will be investigated in electrolyte systems comprising of (ACN)2-LiTFSI (primary), and two diluents (TTE, HFE). The AIMD simulations will be performed using the plane wave density functional theory package VASP; the k-point will be sampled only at the Γ-point, and modest energy cut-off (300 eV) will be employed. The Perdew-Burke-Ernzerhof pseudopotentials will be employed for exchange correlations within the generalized gradient approximation. Three different ratios of primary/diluent will be studied for each LiSx species and diluent. For each simulation (system size ~200 atoms), AIMD runs for 10 ps will be performed at 300 K and 400 K (operation temperatures); each of these runs are expected to take 100 hours on 96 cores. So we need (3 LiSx species) x (3 ratios) x (2 diluents) x (2 temperatures) x (96 cores ) x (100 hours) = 345600 core hours.
From the AIMD simulations, we will choose 12 solvation structures on which we will perform more accurate electronic structure, and charge transfer calculations. Each of these will take 144 hours on 96 cores. So we need (12 structures) x (96 cores) x (144 hours) = 165888 core hours.
In total, require 500,000 core hours. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: In the first quarter, I was just moving into my new position at MSD from CNM, which caused a few unfortunate delays in using the available time. However, over the last 2 months my usage has ramped up leading to about 39% usage, and has reached the level that I would require to work on my projects. Due to this, I seem to run out of allocation for this quarter. I will highly appreciate if you could provide additional 100,000 core hours time till June 30; this would provide me the necessary resources to deliver on some pressing projects. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System